Binding Site Information of Target
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T88015 | Target Info | |||
| Target Name | COVID-19 3C-like protease (3CLpro) | ||||
| Synonyms | COVID-19 3CL-PRO; COVID-19 3CLp; COVID-19 nsp5 | ||||
| Gene Name | COVID-19 rep | ||||
| Biochemical Class | Coronaviruses polyprotein 1ab family | ||||
| UniProt ID | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: Vitamin C | Ligand Info | |||||
| Structure Description | SARS Coronavirus-2 Main Protease 3CL-pro binding Ascorbate | PDB:7MPB | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [1] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGV |
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| Ligand Name: Sulfapyridine | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z271004858 | PDB:5RF8 | ||||
| Method | X-ray diffraction | Resolution | 1.44 Å | Mutation | No | [2] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVT |
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| Ligand Name: Clonidine | Ligand Info | |||||
| Structure Description | Structure of SARS-CoV-2 Main Protease bound to Clonidine | PDB:7AWW | ||||
| Method | X-ray diffraction | Resolution | 1.65 Å | Mutation | No | [3] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVTFQ |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CLU or .CLU2 or .CLU3 or :3CLU;style chemicals stick;color identity;select .A:33 or .A:34 or .A:35 or .A:94 or .A:95 or .A:96 or .A:97 or .A:98; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Fusidic acid | Ligand Info | |||||
| Structure Description | Structure of SARS-CoV-2 Main Protease bound to Fusidic Acid. | PDB:7A1U | ||||
| Method | X-ray diffraction | Resolution | 1.67 Å | Mutation | No | [3] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVTF |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .FUA or .FUA2 or .FUA3 or :3FUA;style chemicals stick;color identity;select .A:25 or .A:26 or .A:27 or .A:41 or .A:45 or .A:46 or .A:47 or .A:49 or .A:50 or .A:54 or .A:142 or .A:143 or .A:144 or .A:145 or .A:164 or .A:165 or .A:166 or .A:181 or .A:186 or .A:187 or .A:188 or .A:189; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
THR25
3.830
THR26
4.027
LEU27
3.910
HIS41
2.645
THR45
4.972
SER46
2.316
GLU47
4.219
MET49
2.089
LEU50
2.786
TYR54
3.855
ASN142
2.323
|
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| Ligand Name: Masitinib | Ligand Info | |||||
| Structure Description | The crystal structure of SARS-CoV-2 Main Protease in complex with masitinib | PDB:7JU7 | ||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | No | [4] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVT |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .G65 or .G652 or .G653 or :3G65;style chemicals stick;color identity;select .A:22 or .A:23 or .A:24 or .A:25 or .A:41 or .A:44 or .A:45 or .A:46 or .A:49 or .A:54 or .A:140 or .A:141 or .A:142 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:172 or .A:187 or .A:188; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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CYS22
4.535
GLY23
4.351
THR24
2.890
THR25
2.863
HIS41
3.467
CYS44
3.182
THR45
3.351
SER46
3.221
MET49
3.688
TYR54
4.585
PHE140
3.407
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| Ligand Name: Pelitinib | Ligand Info | |||||
| Structure Description | Structure of SARS-CoV-2 Main Protease bound to Pelitinib | PDB:7AXM | ||||
| Method | X-ray diffraction | Resolution | 1.40 Å | Mutation | No | [3] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVTFQ |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .93J or .93J2 or .93J3 or :393J;style chemicals stick;color identity;select .A:213 or .A:252 or .A:253 or .A:256 or .A:296 or .A:297 or .A:300 or .A:301 or .A:302; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: AR-42 | Ligand Info | |||||
| Structure Description | Structure of SARS-CoV-2 Main Protease bound to AR-42. | PDB:7AXO | ||||
| Method | X-ray diffraction | Resolution | 1.65 Å | Mutation | No | [3] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVTFQ |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .QCP or .QCP2 or .QCP3 or :3QCP;style chemicals stick;color identity;select .A:237 or .A:239 or .A:271 or .A:272 or .A:273 or .A:274 or .A:275 or .A:276 or .A:285 or .A:286 or .A:287; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Baicalein | Ligand Info | |||||
| Structure Description | SARS-CoV-2 3CL protease (3CL pro) in complex with a novel inhibitor | PDB:6M2N | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [5] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVTFQ |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3WL or .3WL2 or .3WL3 or :33WL;style chemicals stick;color identity;select .A:26 or .A:27 or .A:41 or .A:44 or .A:48 or .A:49 or .A:54 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:187 or .A:188 or .A:189; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: AT7519 | Ligand Info | |||||
| Structure Description | Structure of SARS-CoV-2 Main Protease bound to AT7519 | PDB:7AGA | ||||
| Method | X-ray diffraction | Resolution | 1.68 Å | Mutation | No | [3] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVTF |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .LZE or .LZE2 or .LZE3 or :3LZE;style chemicals stick;color identity;select .A:8 or .A:106 or .A:107 or .A:108 or .A:109 or .A:110 or .A:111 or .A:151 or .A:153 or .A:158 or .A:200 or .A:202 or .A:203 or .A:246 or .A:249 or .A:292 or .A:293 or .A:294 or .A:298; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: MUT-056399 | Ligand Info | |||||
| Structure Description | Structure of SARS-CoV-2 Main Protease bound to MUT056399. | PDB:7AP6 | ||||
| Method | X-ray diffraction | Resolution | 1.78 Å | Mutation | No | [3] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVTFQ |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .RQN or .RQN2 or .RQN3 or :3RQN;style chemicals stick;color identity;select .A:25 or .A:41 or .A:44 or .A:48 or .A:49 or .A:52 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:172 or .A:187 or .A:188 or .A:189; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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THR25
4.351
HIS41
2.398
CYS44
3.430
ASP48
4.624
MET49
0.391
PRO52
2.888
TYR54
3.125
PHE140
2.036
LEU141
2.594
ASN142
3.146
GLY143
4.902
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| Ligand Name: Trifluoroethanol | Ligand Info | |||||
| Structure Description | SARS Coronavirus-2 Main Protease 3CL-pro binding Ascorbate | PDB:7MPB | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [1] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGV |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ETF or .ETF2 or .ETF3 or :3ETF;style chemicals stick;color identity;select .A:25 or .A:41 or .A:42 or .A:44 or .A:45 or .A:46 or .A:49; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Cysteine Sulfenic Acid | Ligand Info | |||||
| Structure Description | Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI5 | PDB:7JQ2 | ||||
| Method | X-ray diffraction | Resolution | 1.40 Å | Mutation | No | [6] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQS301 GVTFQ |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CSO or .CSO2 or .CSO3 or :3CSO;style chemicals stick;color identity;select .A:3 or .A:210 or .A:213 or .A:214 or .A:295 or .A:296 or .A:297 or .A:298 or .A:299 or .A:301 or .A:302; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: PD-172938 | Ligand Info | |||||
| Structure Description | Structure of SARS-CoV-2 Main Protease bound to PD 168568. | PDB:7AMJ | ||||
| Method | X-ray diffraction | Resolution | 1.59 Å | Mutation | No | [3] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVTF |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .RMZ or .RMZ2 or .RMZ3 or :3RMZ;style chemicals stick;color identity;select .A:213 or .A:252 or .A:253 or .A:256 or .A:296 or .A:297 or .A:300 or .A:301; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: AZD6482 | Ligand Info | |||||
| Structure Description | Structure of SARS-CoV-2 Main Protease bound to AZD6482. | PDB:6YVF | ||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | No | [3] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVTFQ |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .A82 or .A822 or .A823 or :3A82;style chemicals stick;color identity;select .A:35 or .A:36 or .A:58 or .A:63 or .A:78 or .A:79 or .A:80 or .A:81 or .A:82 or .A:88 or .A:89 or .A:90; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: RS-102895 | Ligand Info | |||||
| Structure Description | Structure of SARS-CoV-2 Main Protease bound to RS102895 | PDB:7ABU | ||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | No | [3] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVTFQ |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .R6Q or .R6Q2 or .R6Q3 or :3R6Q;style chemicals stick;color identity;select .A:1 or .A:213 or .A:252 or .A:253 or .A:256 or .A:296 or .A:297 or .A:300 or .A:301; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Myricetin | Ligand Info | |||||
| Structure Description | Crystal structure of myricetin covalently bound to the main protease (3CLpro/Mpro) of SARS-CoV-2 | PDB:7B3E | ||||
| Method | X-ray diffraction | Resolution | 1.77 Å | Mutation | No | [7] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 S |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .MYC or .MYC2 or .MYC3 or :3MYC;style chemicals stick;color identity;select .A:25 or .A:26 or .A:27 or .A:28 or .A:41 or .A:42 or .A:49 or .A:52 or .A:54 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:186 or .A:187 or .A:188 or .A:189 or .A:192; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
THR25
2.033
THR26
2.912
LEU27
2.302
ASN28
4.309
HIS41
2.898
VAL42
4.888
MET49
2.969
PRO52
4.571
TYR54
4.194
ASN142
4.746
GLY143
2.602
|
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| Ligand Name: 3-Sulfinoalanine | Ligand Info | |||||
| Structure Description | Structure of SARS-CoV-2 Main Protease bound to thioglucose. | PDB:7ARF | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [3] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSGSVGFN151 IDYDCVSFCY 161 MHHMELPTGV171 HAGTDLEGNF181 YGPFVDRQTA191 QAAGTDTTIT201 VNVLAWLYAA 211 VINGDRWFLN221 RFTTTLNDFN231 LVAMKYNYEP241 LTQDHVDILG251 PLSAQTGIAV 261 LDMCASLKEL271 LQNGMNGRTI281 LGSALLEDEF291 TPFDVVRQCS301 G |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CSD or .CSD2 or .CSD3 or :3CSD;style chemicals stick;color identity;select .A:27 or .A:28 or .A:39 or .A:41 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:146 or .A:147 or .A:163 or .A:164; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Lsn2463359 | Ligand Info | |||||
| Structure Description | Structure of SARS-CoV-2 Main Protease bound to LSN2463359. | PDB:7AWU | ||||
| Method | X-ray diffraction | Resolution | 2.07 Å | Mutation | No | [3] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSGSVGFN151 IDYDCVSFCY 161 MHHMELPTGV171 HAGTDLEGNF181 YGPFVDRQTA191 QAAGTDTTIT201 VNVLAWLYAA 211 VINGDRWFLN221 RFTTTLNDFN231 LVAMKYNYEP241 LTQDHVDILG251 PLSAQTGIAV 261 LDMCASLKEL271 LQNGMNGRTI281 LGSALLEDEF291 TPFDVVRQCS301 GVTFQ |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .S8B or .S8B2 or .S8B3 or :3S8B;style chemicals stick;color identity;select .A:41 or .A:46 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:163 or .A:164 or .A:165 or .A:166 or .A:172 or .A:189; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Isoarnebin 4 | Ligand Info | |||||
| Structure Description | The crystal structure of COVID-19 main protease in complex with an inhibitor Shikonin | PDB:7CA8 | ||||
| Method | X-ray diffraction | Resolution | 2.45 Å | Mutation | No | [8] |
| PDB Sequence |
FRKMAFPSGK
12 VEGCMVQVTC22 GTTTLNGLWL32 DDVVYCPRHV42 ICTSEDMLNP52 NYEDLLIRKS 62 NHNFLVQAGN72 VQLRVIGHSM82 QNCVLKLKVD92 TANPKTPKYK102 FVRIQPGQTF 112 SVLACYNGSP122 SGVYQCAMRP132 NFTIKGSFLN142 GSCGSVGFNI152 DYDCVSFCYM 162 HHMELPTGVH172 AGTDLEGNFY182 GPFVDRQTAQ192 AAGTDTTITV202 NVLAWLYAAV 212 INGDRWFLNR222 FTTTLNDFNL232 VAMKYNYEPL242 TQDHVDILGP252 LSAQTGIAVL 262 DMCASLKELL272 QNGMNGRTIL282 GSALLEDEFT292 PFDVVR
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .FNO or .FNO2 or .FNO3 or :3FNO;style chemicals stick;color identity;select .A:27 or .A:39 or .A:41 or .A:49 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:168 or .A:186 or .A:187 or .A:188 or .A:189 or .A:190 or .A:192; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (1R,2S)-1-hydroxy-2-[[(2S)-4-methyl-2-[(2-methylsulfonyl-2-azaspiro[3.3]heptan-6-yl)oxycarbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid | Ligand Info | |||||
| Structure Description | Structure of SARS-CoV-2 3CL protease in complex with inhibitor 4c | PDB:7T44 | ||||
| Method | X-ray diffraction | Resolution | 1.45 Å | Mutation | No | [9] |
| PDB Sequence |
FRKMAFPSGK
12 VEGCMVQVTC22 GTTTLNGLWL32 DDVVYCPRHV42 ICTSEDMLNP52 NYEDLLIRKS 62 NHNFLVQAGN72 VQLRVIGHSM82 QNCVLKLKVD92 TANPKTPKYK102 FVRIQPGQTF 112 SVLACYNGSP122 SGVYQCAMRP132 NFTIKGSFLN142 GSCGSVGFNI152 DYDCVSFCYM 162 HHMELPTGVH172 AGTDLEGNFY182 GPFVDRQTAQ192 AAGTDTTITV202 NVLAWLYAAV 212 INGDRWFLNR222 FTTTLNDFNL232 VAMKYNYEPL242 TQDHVDILGP252 LSAQTGIAVL 262 DMCASLKELL272 QNGMNGRTIL282 GSALLEDEFT292 PFDVVRQC
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ESS or .ESS2 or .ESS3 or :3ESS;style chemicals stick;color identity;select .A:27 or .A:41 or .A:49 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:172 or .A:186 or .A:187 or .A:188 or .A:189 or .A:190 or .A:191; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU27
4.690
HIS41
3.057
MET49
3.977
TYR54
4.041
PHE140
3.376
LEU141
3.924
ASN142
3.254
GLY143
4.579
SER144
3.871
CYS145
1.797
HIS163
2.740
HIS164
2.913
|
|||||
| Ligand Name: (1R,2S)-1-hydroxy-2-[[(2S)-4-methyl-2-[[7-(2-methylpropanoyl)-7-azaspiro[3.5]nonan-2-yl]oxycarbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid | Ligand Info | |||||
| Structure Description | Structure of SARS-CoV-2 3CL protease in complex with inhibitor 8c | PDB:7T46 | ||||
| Method | X-ray diffraction | Resolution | 1.45 Å | Mutation | No | [9] |
| PDB Sequence |
FRKMAFPSGK
12 VEGCMVQVTC22 GTTTLNGLWL32 DDVVYCPRHV42 ICTSEDMLNP52 NYEDLLIRKS 62 NHNFLVQAGN72 VQLRVIGHSM82 QNCVLKLKVD92 TANPKTPKYK102 FVRIQPGQTF 112 SVLACYNGSP122 SGVYQCAMRP132 NFTIKGSFLN142 GSCGSVGFNI152 DYDCVSFCYM 162 HHMELPTGVH172 AGTDLEGNFY182 GPFVDRQTAQ192 AAGTDTTITV202 NVLAWLYAAV 212 INGDRWFLNR222 FTTTLNDFNL232 VAMKYNYEPL242 TQDHVDILGP252 LSAQTGIAVL 262 DMCASLKELL272 QNGMNGRTIL282 GSALLEDEFT292 PFDVVRQ
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .F5L or .F5L2 or .F5L3 or :3F5L;style chemicals stick;color identity;select .A:27 or .A:41 or .A:44 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:169 or .A:170 or .A:172 or .A:186 or .A:187 or .A:188 or .A:189 or .A:190; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU27
4.416
HIS41
3.064
CYS44
4.049
TYR54
4.486
PHE140
3.430
LEU141
4.024
ASN142
3.237
GLY143
4.522
SER144
3.908
CYS145
1.803
HIS163
2.744
HIS164
2.966
|
|||||
| Ligand Name: (1S,2S)-1-hydroxy-2-[[(2S)-4-methyl-2-[(2-methylsulfonyl-2-azaspiro[3.3]heptan-6-yl)oxycarbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid | Ligand Info | |||||
| Structure Description | Structure of SARS-CoV-2 3CL protease in complex with inhibitor 4c | PDB:7T44 | ||||
| Method | X-ray diffraction | Resolution | 1.45 Å | Mutation | No | [9] |
| PDB Sequence |
FRKMAFPSGK
12 VEGCMVQVTC22 GTTTLNGLWL32 DDVVYCPRHV42 ICTSEDMLNP52 NYEDLLIRKS 62 NHNFLVQAGN72 VQLRVIGHSM82 QNCVLKLKVD92 TANPKTPKYK102 FVRIQPGQTF 112 SVLACYNGSP122 SGVYQCAMRP132 NFTIKGSFLN142 GSCGSVGFNI152 DYDCVSFCYM 162 HHMELPTGVH172 AGTDLEGNFY182 GPFVDRQTAQ192 AAGTDTTITV202 NVLAWLYAAV 212 INGDRWFLNR222 FTTTLNDFNL232 VAMKYNYEPL242 TQDHVDILGP252 LSAQTGIAVL 262 DMCASLKELL272 QNGMNGRTIL282 GSALLEDEFT292 PFDVVRQC
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ET6 or .ET62 or .ET63 or :3ET6;style chemicals stick;color identity;select .A:41 or .A:49 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:172 or .A:187 or .A:188 or .A:189 or .A:190 or .A:191; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS41
3.234
MET49
3.725
TYR54
4.142
PHE140
3.316
LEU141
3.863
ASN142
3.283
GLY143
3.452
SER144
3.372
CYS145
1.806
HIS163
2.710
HIS164
2.874
|
|||||
| Ligand Name: (1S,2S)-1-hydroxy-2-[[(2S)-4-methyl-2-[[7-(2-methylpropanoyl)-7-azaspiro[3.5]nonan-2-yl]oxycarbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid | Ligand Info | |||||
| Structure Description | Structure of SARS-CoV-2 3CL protease in complex with inhibitor 8c | PDB:7T46 | ||||
| Method | X-ray diffraction | Resolution | 1.45 Å | Mutation | No | [9] |
| PDB Sequence |
FRKMAFPSGK
12 VEGCMVQVTC22 GTTTLNGLWL32 DDVVYCPRHV42 ICTSEDMLNP52 NYEDLLIRKS 62 NHNFLVQAGN72 VQLRVIGHSM82 QNCVLKLKVD92 TANPKTPKYK102 FVRIQPGQTF 112 SVLACYNGSP122 SGVYQCAMRP132 NFTIKGSFLN142 GSCGSVGFNI152 DYDCVSFCYM 162 HHMELPTGVH172 AGTDLEGNFY182 GPFVDRQTAQ192 AAGTDTTITV202 NVLAWLYAAV 212 INGDRWFLNR222 FTTTLNDFNL232 VAMKYNYEPL242 TQDHVDILGP252 LSAQTGIAVL 262 DMCASLKELL272 QNGMNGRTIL282 GSALLEDEFT292 PFDVVRQ
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .F8C or .F8C2 or .F8C3 or :3F8C;style chemicals stick;color identity;select .A:27 or .A:41 or .A:44 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:169 or .A:170 or .A:172 or .A:186 or .A:187 or .A:188 or .A:189 or .A:190; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU27
4.985
HIS41
3.658
CYS44
4.092
TYR54
4.238
PHE140
3.204
LEU141
3.804
ASN142
3.190
GLY143
3.328
SER144
3.354
CYS145
1.810
HIS163
2.617
HIS164
3.031
|
|||||
| Ligand Name: (1R,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-2-{[N-({[(1R,2R)-2-propylcyclopropyl]methoxy}carbonyl)-L-leucyl]amino}propane-1-sulfonic acid | Ligand Info | |||||
| Structure Description | Structure of SARS-CoV-2 3CL protease in complex with the cyclopropane based inhibitor 13d | PDB:7TQ6 | ||||
| Method | X-ray diffraction | Resolution | 1.55 Å | Mutation | No | [10] |
| PDB Sequence |
RKMAFPSGKV
13 EGCMVQVTCG23 TTTLNGLWLD33 DVVYCPRHVI43 CTSEDMLNPN53 YEDLLIRKSN 63 HNFLVQAGNV73 QLRVIGHSMQ83 NCVLKLKVDT93 ANPKTPKYKF103 VRIQPGQTFS 113 VLACYNGSPS123 GVYQCAMRPN133 FTIKGSFLNG143 SCGSVGFNID153 YDCVSFCYMH 163 HMELPTGVHA173 GTDLEGNFYG183 PFVDRQTAQA193 AGTDTTITVN203 VLAWLYAAVI 213 NGDRWFLNRF223 TTTLNDFNLV233 AMKYNYEPLT243 QDHVDILGPL253 SAQTGIAVLD 263 MCASLKELLQ273 NGMNGRTILG283 SALLEDEFTP293 FDVVRQC
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ITG or .ITG2 or .ITG3 or :3ITG;style chemicals stick;color identity;select .A:27 or .A:41 or .A:49 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:172 or .A:186 or .A:187 or .A:188 or .A:189 or .A:190 or .A:191; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU27
4.498
HIS41
2.945
MET49
4.407
TYR54
4.346
PHE140
3.373
LEU141
3.926
ASN142
3.255
GLY143
4.518
SER144
3.897
CYS145
1.802
HIS163
2.780
HIS164
3.040
|
|||||
| Ligand Name: (1R,2S)-2-[[(2S)-2-[[(1R,3R,5S)-3-bicyclo[3.3.1]non-6-enyl]methoxycarbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid | Ligand Info | |||||
| Structure Description | 1.55 A resolution structure of SARS-CoV-2 3CL protease in complex with inhibitor 3c | PDB:7LKV | ||||
| Method | X-ray diffraction | Resolution | 1.55 Å | Mutation | No | [11] |
| PDB Sequence |
GFRKMAFPSG
11 KVEGCMVQVT21 CGTTTLNGLW31 LDDVVYCPRH41 VICTSEDMLN51 PNYEDLLIRK 61 SNHNFLVQAG71 NVQLRVIGHS81 MQNCVLKLKV91 DTANPKTPKY101 KFVRIQPGQT 111 FSVLACYNGS121 PSGVYQCAMR131 PNFTIKGSFL141 NGSCGSVGFN151 IDYDCVSFCY 161 MHHMELPTGV171 HAGTDLEGNF181 YGPFVDRQTA191 QAAGTDTTIT201 VNVLAWLYAA 211 VINGDRWFLN221 RFTTTLNDFN231 LVAMKYNYEP241 LTQDHVDILG251 PLSAQTGIAV 261 LDMCASLKEL271 LQNGMNGRTI281 LGSALLEDEF291 TPFDVVRQC
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .Y4J or .Y4J2 or .Y4J3 or :3Y4J;style chemicals stick;color identity;select .A:27 or .A:41 or .A:49 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:172 or .A:186 or .A:187 or .A:188 or .A:189; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU27
4.558
HIS41
2.890
MET49
3.857
TYR54
4.456
PHE140
3.447
LEU141
3.918
ASN142
3.295
GLY143
4.542
SER144
3.889
CYS145
1.810
HIS163
2.754
|
|||||
| Ligand Name: (1S,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-2-{[N-({[(1R,2R)-2-propylcyclopropyl]methoxy}carbonyl)-L-leucyl]amino}propane-1-sulfonic acid | Ligand Info | |||||
| Structure Description | Structure of SARS-CoV-2 3CL protease in complex with the cyclopropane based inhibitor 13d | PDB:7TQ6 | ||||
| Method | X-ray diffraction | Resolution | 1.55 Å | Mutation | No | [10] |
| PDB Sequence |
RKMAFPSGKV
13 EGCMVQVTCG23 TTTLNGLWLD33 DVVYCPRHVI43 CTSEDMLNPN53 YEDLLIRKSN 63 HNFLVQAGNV73 QLRVIGHSMQ83 NCVLKLKVDT93 ANPKTPKYKF103 VRIQPGQTFS 113 VLACYNGSPS123 GVYQCAMRPN133 FTIKGSFLNG143 SCGSVGFNID153 YDCVSFCYMH 163 HMELPTGVHA173 GTDLEGNFYG183 PFVDRQTAQA193 AGTDTTITVN203 VLAWLYAAVI 213 NGDRWFLNRF223 TTTLNDFNLV233 AMKYNYEPLT243 QDHVDILGPL253 SAQTGIAVLD 263 MCASLKELLQ273 NGMNGRTILG283 SALLEDEFTP293 FDVVRQC
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .IT3 or .IT32 or .IT33 or :3IT3;style chemicals stick;color identity;select .A:27 or .A:41 or .A:49 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:172 or .A:186 or .A:187 or .A:188 or .A:189 or .A:190 or .A:191; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU27
4.997
HIS41
3.753
MET49
4.424
TYR54
4.294
PHE140
3.396
LEU141
3.954
ASN142
3.239
GLY143
3.326
SER144
3.396
CYS145
1.816
HIS163
2.774
HIS164
3.000
|
|||||
| Ligand Name: (1S,2S)-2-[[(2S)-2-[[(1R,3R,5S)-3-bicyclo[3.3.1]non-6-enyl]methoxycarbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid | Ligand Info | |||||
| Structure Description | 1.55 A resolution structure of SARS-CoV-2 3CL protease in complex with inhibitor 3c | PDB:7LKV | ||||
| Method | X-ray diffraction | Resolution | 1.55 Å | Mutation | No | [11] |
| PDB Sequence |
GFRKMAFPSG
11 KVEGCMVQVT21 CGTTTLNGLW31 LDDVVYCPRH41 VICTSEDMLN51 PNYEDLLIRK 61 SNHNFLVQAG71 NVQLRVIGHS81 MQNCVLKLKV91 DTANPKTPKY101 KFVRIQPGQT 111 FSVLACYNGS121 PSGVYQCAMR131 PNFTIKGSFL141 NGSCGSVGFN151 IDYDCVSFCY 161 MHHMELPTGV171 HAGTDLEGNF181 YGPFVDRQTA191 QAAGTDTTIT201 VNVLAWLYAA 211 VINGDRWFLN221 RFTTTLNDFN231 LVAMKYNYEP241 LTQDHVDILG251 PLSAQTGIAV 261 LDMCASLKEL271 LQNGMNGRTI281 LGSALLEDEF291 TPFDVVRQC
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .Y64 or .Y642 or .Y643 or :3Y64;style chemicals stick;color identity;select .A:27 or .A:41 or .A:49 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:172 or .A:186 or .A:187 or .A:188 or .A:189; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU27
4.930
HIS41
3.756
MET49
3.857
TYR54
4.444
PHE140
3.427
LEU141
3.940
ASN142
3.296
GLY143
3.357
SER144
3.329
CYS145
1.817
HIS163
2.736
|
|||||
| Ligand Name: (1R,2S)-1-hydroxy-2-[[(2S)-4-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methoxycarbonylamino]pentanoyl]amino]-3-[(3R)-2-oxo-1,3-dihydropyrrol-3-yl]propane-1-sulfonic acid | Ligand Info | |||||
| Structure Description | Structure of SARS-CoV-2 3CL protease in complex with inhibitor 14c | PDB:7T4B | ||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | No | [9] |
| PDB Sequence |
RKMAFPSGKV
13 EGCMVQVTCG23 TTTLNGLWLD33 DVVYCPRHVI43 CTSEDMLNPN53 YEDLLIRKSN 63 HNFLVQAGNV73 QLRVIGHSMQ83 NCVLKLKVDT93 ANPKTPKYKF103 VRIQPGQTFS 113 VLACYNGSPS123 GVYQCAMRPN133 FTIKGSFLNG143 SCGSVGFNID153 YDCVSFCYMH 163 HMELPTGVHA173 GTDLEGNFYG183 PFVDRQTAQA193 AGTDTTITVN203 VLAWLYAAVI 213 NGDRWFLNRF223 TTTLNDFNLV233 AMKYNYEPLT243 QDHVDILGPL253 SAQTGIAVLD 263 MCASLKELLQ273 NGMNGRTILG283 SALLEDEFTP293 FDVVRQC
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .FWI or .FWI2 or .FWI3 or :3FWI;style chemicals stick;color identity;select .A:27 or .A:41 or .A:49 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:172 or .A:186 or .A:187 or .A:188 or .A:189 or .A:190 or .A:191; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU27
4.542
HIS41
2.975
MET49
4.902
TYR54
4.527
PHE140
3.300
LEU141
3.794
ASN142
3.429
GLY143
4.643
SER144
3.919
CYS145
1.815
HIS163
2.775
HIS164
2.905
|
|||||
| Ligand Name: (1R,2S)-1-hydroxy-2-{[N-({[2-(2-methylpropanoyl)-2-azaspiro[3.3]heptan-6-yl]oxy}carbonyl)-L-leucyl]amino}-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid | Ligand Info | |||||
| Structure Description | Structure of SARS-CoV-2 3CL protease in complex with inhibitor 2c | PDB:7T42 | ||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | No | [9] |
| PDB Sequence |
FRKMAFPSGK
12 VEGCMVQVTC22 GTTTLNGLWL32 DDVVYCPRHV42 ICTSEDMLNP52 NYEDLLIRKS 62 NHNFLVQAGN72 VQLRVIGHSM82 QNCVLKLKVD92 TANPKTPKYK102 FVRIQPGQTF 112 SVLACYNGSP122 SGVYQCAMRP132 NFTIKGSFLN142 GSCGSVGFNI152 DYDCVSFCYM 162 HHMELPTGVH172 AGTDLEGNFY182 GPFVDRQTAQ192 AAGTDTTITV202 NVLAWLYAAV 212 INGDRWFLNR222 FTTTLNDFNL232 VAMKYNYEPL242 TQDHVDILGP252 LSAQTGIAVL 262 DMCASLKELL272 QNGMNGRTIL282 GSALLEDEFT292 PFDVVRQC
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .FIW or .FIW2 or .FIW3 or :3FIW;style chemicals stick;color identity;select .A:27 or .A:41 or .A:49 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:172 or .A:187 or .A:188 or .A:189 or .A:190 or .A:191; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU27
4.613
HIS41
2.858
MET49
4.399
TYR54
4.356
PHE140
3.620
LEU141
4.097
ASN142
3.254
GLY143
4.531
SER144
3.975
CYS145
1.800
HIS163
2.839
|
|||||
| Ligand Name: (1R,2S)-2-[[(2S)-2-[[(1S)-1-(4,4-difluorocyclohexyl)ethoxy]carbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid | Ligand Info | |||||
| Structure Description | Structure of SARS-CoV-2 3CL protease in complex with inhibitor 12b | PDB:7LZU | ||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | No | [12] |
| PDB Sequence |
KMAFPSGKVE
14 GCMVQVTCGT24 TTLNGLWLDD34 VVYCPRHVIC44 TSEDMLNPNY54 EDLLIRKSNH 64 NFLVQAGNVQ74 LRVIGHSMQN84 CVLKLKVDTA94 NPKTPKYKFV104 RIQPGQTFSV 114 LACYNGSPSG124 VYQCAMRPNF134 TIKGSFLNGS144 CGSVGFNIDY154 DCVSFCYMHH 164 MELPTGVHAG174 TDLEGNFYGP184 FVDRQTAQAA194 GTDTTITVNV204 LAWLYAAVIN 214 GDRWFLNRFT224 TTLNDFNLVA234 MKYNYEPLTQ244 DHVDILGPLS254 AQTGIAVLDM 264 CASLKELLQN274 GMNGRTILGS284 ALLEDEFTPF294 DVVRQC
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .YKM or .YKM2 or .YKM3 or :3YKM;style chemicals stick;color identity;select .A:27 or .A:41 or .A:49 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:172 or .A:186 or .A:187 or .A:188 or .A:189 or .A:190 or .A:191; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU27
4.514
HIS41
2.977
MET49
3.885
TYR54
4.156
PHE140
3.378
LEU141
3.841
ASN142
3.345
GLY143
4.492
SER144
3.983
CYS145
1.802
HIS163
2.779
HIS164
2.958
|
|||||
| Ligand Name: (1R,2S)-2-[[(2S)-2-[[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methoxycarbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid | Ligand Info | |||||
| Structure Description | 1.60 A resolution structure of SARS-CoV-2 3CL protease in complex with inhibitor 3e | PDB:7LKX | ||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | No | [11] |
| PDB Sequence |
KMAFPSGKVE
14 GCMVQVTCGT24 TTLNGLWLDD34 VVYCPRHVIC44 TSEDMLNPNY54 EDLLIRKSNH 64 NFLVQAGNVQ74 LRVIGHSMQN84 CVLKLKVDTA94 NPKTPKYKFV104 RIQPGQTFSV 114 LACYNGSPSG124 VYQCAMRPNF134 TIKGSFLNGS144 CGSVGFNIDY154 DCVSFCYMHH 164 MELPTGVHAG174 TDLEGNFYGP184 FVDRQTAQAA194 GTDTTITVNV204 LAWLYAAVIN 214 GDRWFLNRFT224 TTLNDFNLVA234 MKYNYEPLTQ244 DHVDILGPLS254 AQTGIAVLDM 264 CASLKELLQN274 GMNGRTILGS284 ALLEDEFTPF294 DVVRQC
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .Y51 or .Y512 or .Y513 or :3Y51;style chemicals stick;color identity;select .A:27 or .A:41 or .A:49 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:172 or .A:186 or .A:187 or .A:188 or .A:189; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU27
4.645
HIS41
3.033
MET49
3.990
TYR54
4.423
PHE140
3.414
LEU141
3.902
ASN142
3.443
GLY143
4.542
SER144
3.952
CYS145
1.804
HIS163
2.792
|
|||||
| Ligand Name: (1S,2S)-1-hydroxy-2-[[(2S)-4-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methoxycarbonylamino]pentanoyl]amino]-3-[(3R)-2-oxo-1,3-dihydropyrrol-3-yl]propane-1-sulfonic acid | Ligand Info | |||||
| Structure Description | Structure of SARS-CoV-2 3CL protease in complex with inhibitor 14c | PDB:7T4B | ||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | No | [9] |
| PDB Sequence |
RKMAFPSGKV
13 EGCMVQVTCG23 TTTLNGLWLD33 DVVYCPRHVI43 CTSEDMLNPN53 YEDLLIRKSN 63 HNFLVQAGNV73 QLRVIGHSMQ83 NCVLKLKVDT93 ANPKTPKYKF103 VRIQPGQTFS 113 VLACYNGSPS123 GVYQCAMRPN133 FTIKGSFLNG143 SCGSVGFNID153 YDCVSFCYMH 163 HMELPTGVHA173 GTDLEGNFYG183 PFVDRQTAQA193 AGTDTTITVN203 VLAWLYAAVI 213 NGDRWFLNRF223 TTTLNDFNLV233 AMKYNYEPLT243 QDHVDILGPL253 SAQTGIAVLD 263 MCASLKELLQ273 NGMNGRTILG283 SALLEDEFTP293 FDVVRQC
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .FZI or .FZI2 or .FZI3 or :3FZI;style chemicals stick;color identity;select .A:41 or .A:49 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:172 or .A:186 or .A:187 or .A:188 or .A:189 or .A:190 or .A:191; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS41
3.719
MET49
4.896
TYR54
4.541
PHE140
3.296
LEU141
3.786
ASN142
3.430
GLY143
3.426
SER144
3.456
CYS145
1.830
HIS163
2.760
HIS164
2.912
|
|||||
| Ligand Name: (1S,2S)-2-[(N-{[(2-acetyl-2-azaspiro[3.3]heptan-6-yl)oxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid | Ligand Info | |||||
| Structure Description | Structure of SARS-CoV-2 3CL protease in complex with inhibitor 2c | PDB:7T42 | ||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | No | [9] |
| PDB Sequence |
FRKMAFPSGK
12 VEGCMVQVTC22 GTTTLNGLWL32 DDVVYCPRHV42 ICTSEDMLNP52 NYEDLLIRKS 62 NHNFLVQAGN72 VQLRVIGHSM82 QNCVLKLKVD92 TANPKTPKYK102 FVRIQPGQTF 112 SVLACYNGSP122 SGVYQCAMRP132 NFTIKGSFLN142 GSCGSVGFNI152 DYDCVSFCYM 162 HHMELPTGVH172 AGTDLEGNFY182 GPFVDRQTAQ192 AAGTDTTITV202 NVLAWLYAAV 212 INGDRWFLNR222 FTTTLNDFNL232 VAMKYNYEPL242 TQDHVDILGP252 LSAQTGIAVL 262 DMCASLKELL272 QNGMNGRTIL282 GSALLEDEFT292 PFDVVRQC
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .FIK or .FIK2 or .FIK3 or :3FIK;style chemicals stick;color identity;select .A:41 or .A:49 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:169 or .A:170 or .A:172 or .A:187 or .A:188 or .A:189 or .A:190 or .A:191; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS41
3.590
MET49
4.459
TYR54
4.286
PHE140
3.424
LEU141
4.043
ASN142
3.285
GLY143
3.303
SER144
3.369
CYS145
1.812
HIS163
2.779
HIS164
2.917
MET165
3.412
|
|||||
| Ligand Name: (1S,2S)-2-[[(2S)-2-[[(1S)-1-(4,4-difluorocyclohexyl)ethoxy]carbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid | Ligand Info | |||||
| Structure Description | Structure of SARS-CoV-2 3CL protease in complex with inhibitor 12b | PDB:7LZU | ||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | No | [12] |
| PDB Sequence |
KMAFPSGKVE
14 GCMVQVTCGT24 TTLNGLWLDD34 VVYCPRHVIC44 TSEDMLNPNY54 EDLLIRKSNH 64 NFLVQAGNVQ74 LRVIGHSMQN84 CVLKLKVDTA94 NPKTPKYKFV104 RIQPGQTFSV 114 LACYNGSPSG124 VYQCAMRPNF134 TIKGSFLNGS144 CGSVGFNIDY154 DCVSFCYMHH 164 MELPTGVHAG174 TDLEGNFYGP184 FVDRQTAQAA194 GTDTTITVNV204 LAWLYAAVIN 214 GDRWFLNRFT224 TTLNDFNLVA234 MKYNYEPLTQ244 DHVDILGPLS254 AQTGIAVLDM 264 CASLKELLQN274 GMNGRTILGS284 ALLEDEFTPF294 DVVRQC
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .YKP or .YKP2 or .YKP3 or :3YKP;style chemicals stick;color identity;select .A:41 or .A:49 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:172 or .A:186 or .A:187 or .A:188 or .A:189 or .A:190 or .A:191; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS41
3.708
MET49
3.925
TYR54
4.074
PHE140
3.304
LEU141
3.835
ASN142
3.381
GLY143
3.349
SER144
3.361
CYS145
1.817
HIS163
2.747
HIS164
2.974
|
|||||
| Ligand Name: (1S,2S)-2-[[(2S)-2-[[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methoxycarbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid | Ligand Info | |||||
| Structure Description | 1.60 A resolution structure of SARS-CoV-2 3CL protease in complex with inhibitor 3e | PDB:7LKX | ||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | No | [11] |
| PDB Sequence |
KMAFPSGKVE
14 GCMVQVTCGT24 TTLNGLWLDD34 VVYCPRHVIC44 TSEDMLNPNY54 EDLLIRKSNH 64 NFLVQAGNVQ74 LRVIGHSMQN84 CVLKLKVDTA94 NPKTPKYKFV104 RIQPGQTFSV 114 LACYNGSPSG124 VYQCAMRPNF134 TIKGSFLNGS144 CGSVGFNIDY154 DCVSFCYMHH 164 MELPTGVHAG174 TDLEGNFYGP184 FVDRQTAQAA194 GTDTTITVNV204 LAWLYAAVIN 214 GDRWFLNRFT224 TTLNDFNLVA234 MKYNYEPLTQ244 DHVDILGPLS254 AQTGIAVLDM 264 CASLKELLQN274 GMNGRTILGS284 ALLEDEFTPF294 DVVRQC
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .Y71 or .Y712 or .Y713 or :3Y71;style chemicals stick;color identity;select .A:41 or .A:49 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:172 or .A:186 or .A:187 or .A:188 or .A:189; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (1R,2S)-1-hydroxy-2-{[N-({[(1R,2R)-2-(4-methoxyphenyl)cyclopropyl]methoxy}carbonyl)-L-leucyl]amino}-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid | Ligand Info | |||||
| Structure Description | Structure of SARS-CoV-2 3CL protease in complex with the cyclopropane based inhibitor 10d | PDB:7TQ5 | ||||
| Method | X-ray diffraction | Resolution | 1.65 Å | Mutation | No | [10] |
| PDB Sequence |
RKMAFPSGKV
13 EGCMVQVTCG23 TTTLNGLWLD33 DVVYCPRHVI43 CTSEDMLNPN53 YEDLLIRKSN 63 HNFLVQAGNV73 QLRVIGHSMQ83 NCVLKLKVDT93 ANPKTPKYKF103 VRIQPGQTFS 113 VLACYNGSPS123 GVYQCAMRPN133 FTIKGSFLNG143 SCGSVGFNID153 YDCVSFCYMH 163 HMELPTGVHA173 GTDLEGNFYG183 PFVDRQTAQA193 AGTDTTITVN203 VLAWLYAAVI 213 NGDRWFLNRF223 TTTLNDFNLV233 AMKYNYEPLT243 QDHVDILGPL253 SAQTGIAVLD 263 MCASLKELLQ273 NGMNGRTILG283 SALLEDEFTP293 FDVVRQCS
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ITX or .ITX2 or .ITX3 or :3ITX;style chemicals stick;color identity;select .A:27 or .A:41 or .A:49 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:172 or .A:186 or .A:187 or .A:188 or .A:189 or .A:190 or .A:191; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU27
4.428
HIS41
2.796
MET49
4.939
TYR54
4.595
PHE140
3.398
LEU141
3.913
ASN142
3.234
GLY143
4.564
SER144
3.863
CYS145
1.799
HIS163
2.761
HIS164
3.001
|
|||||
| Ligand Name: (1R,2S)-2-[[(2S)-2-[(4,4-dimethylcyclohexyl)oxycarbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid | Ligand Info | |||||
| Structure Description | Structure of SARS-CoV-2 3CL protease in complex with inhibitor 1c | PDB:7LZX | ||||
| Method | X-ray diffraction | Resolution | 1.65 Å | Mutation | No | [12] |
| PDB Sequence |
FRKMAFPSGK
12 VEGCMVQVTC22 GTTTLNGLWL32 DDVVYCPRHV42 ICTSEDMLNP52 NYEDLLIRKS 62 NHNFLVQAGN72 VQLRVIGHSM82 QNCVLKLKVD92 TANPKTPKYK102 FVRIQPGQTF 112 SVLACYNGSP122 SGVYQCAMRP132 NFTIKGSFLN142 GSCGSVGFNI152 DYDCVSFCYM 162 HHMELPTGVH172 AGTDLEGNFY182 GPFVDRQTAQ192 AAGTDTTITV202 NVLAWLYAAV 212 INGDRWFLNR222 FTTTLNDFNL232 VAMKYNYEPL242 TQDHVDILGP252 LSAQTGIAVL 262 DMCASLKELL272 QNGMNGRTIL282 GSALLEDEFT292 PFDVVRQCS
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .YMD or .YMD2 or .YMD3 or :3YMD;style chemicals stick;color identity;select .A:27 or .A:41 or .A:49 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:172 or .A:186 or .A:187 or .A:188 or .A:189 or .A:190 or .A:191; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU27
4.626
HIS41
2.960
MET49
4.572
TYR54
4.577
PHE140
3.365
LEU141
3.853
ASN142
3.261
GLY143
4.529
SER144
3.986
CYS145
1.810
HIS163
2.858
HIS164
2.906
|
|||||
| Ligand Name: (1R,2S)-2-[[(2S)-2-[[(1S)-1-(4,4-difluorocyclohexyl)-2-phenylethoxy]carbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid | Ligand Info | |||||
| Structure Description | Structure of SARS-CoV-2 3CL protease in complex with inhibitor 14c | PDB:7M01 | ||||
| Method | X-ray diffraction | Resolution | 1.65 Å | Mutation | No | [12] |
| PDB Sequence |
RKMAFPSGKV
13 EGCMVQVTCG23 TTTLNGLWLD33 DVVYCPRHVI43 CTSEDMLNPN53 YEDLLIRKSN 63 HNFLVQAGNV73 QLRVIGHSMQ83 NCVLKLKVDT93 ANPKTPKYKF103 VRIQPGQTFS 113 VLACYNGSPS123 GVYQCAMRPN133 FTIKGSFLNG143 SCGSVGFNID153 YDCVSFCYMH 163 HMELPTGVHA173 GTDLEGNFYG183 PFVDRQTAQA193 AGTDTTITVN203 VLAWLYAAVI 213 NGDRWFLNRF223 TTTLNDFNLV233 AMKYNYEPLT243 QDHVDILGPL253 SAQTGIAVLD 263 MCASLKELLQ273 NGMNGRTILG283 SALLEDEFTP293 FDVVRQC
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .YKS or .YKS2 or .YKS3 or :3YKS;style chemicals stick;color identity;select .A:27 or .A:41 or .A:49 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:172 or .A:186 or .A:187 or .A:188 or .A:189 or .A:190 or .A:191 or .A:192; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU27
4.301
HIS41
2.997
MET49
3.899
TYR54
4.362
PHE140
3.349
LEU141
3.889
ASN142
3.226
GLY143
4.473
SER144
3.917
CYS145
1.801
HIS163
2.771
HIS164
2.962
|
|||||
| Ligand Name: (1S,2S)-1-hydroxy-2-{[N-({[(1R,2R)-2-(4-methoxyphenyl)cyclopropyl]methoxy}carbonyl)-L-leucyl]amino}-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid | Ligand Info | |||||
| Structure Description | Structure of SARS-CoV-2 3CL protease in complex with the cyclopropane based inhibitor 10d | PDB:7TQ5 | ||||
| Method | X-ray diffraction | Resolution | 1.65 Å | Mutation | No | [10] |
| PDB Sequence |
RKMAFPSGKV
13 EGCMVQVTCG23 TTTLNGLWLD33 DVVYCPRHVI43 CTSEDMLNPN53 YEDLLIRKSN 63 HNFLVQAGNV73 QLRVIGHSMQ83 NCVLKLKVDT93 ANPKTPKYKF103 VRIQPGQTFS 113 VLACYNGSPS123 GVYQCAMRPN133 FTIKGSFLNG143 SCGSVGFNID153 YDCVSFCYMH 163 HMELPTGVHA173 GTDLEGNFYG183 PFVDRQTAQA193 AGTDTTITVN203 VLAWLYAAVI 213 NGDRWFLNRF223 TTTLNDFNLV233 AMKYNYEPLT243 QDHVDILGPL253 SAQTGIAVLD 263 MCASLKELLQ273 NGMNGRTILG283 SALLEDEFTP293 FDVVRQCS
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .IRW or .IRW2 or .IRW3 or :3IRW;style chemicals stick;color identity;select .A:27 or .A:41 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:172 or .A:186 or .A:187 or .A:188 or .A:189 or .A:190 or .A:191; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU27
4.979
HIS41
3.834
TYR54
4.626
PHE140
3.417
LEU141
3.911
ASN142
3.223
GLY143
3.300
SER144
3.298
CYS145
1.812
HIS163
2.782
HIS164
2.951
|
|||||
| Ligand Name: (1S,2S)-2-[[(2S)-2-[(4,4-dimethylcyclohexyl)oxycarbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid | Ligand Info | |||||
| Structure Description | Structure of SARS-CoV-2 3CL protease in complex with inhibitor 1c | PDB:7LZX | ||||
| Method | X-ray diffraction | Resolution | 1.65 Å | Mutation | No | [12] |
| PDB Sequence |
FRKMAFPSGK
12 VEGCMVQVTC22 GTTTLNGLWL32 DDVVYCPRHV42 ICTSEDMLNP52 NYEDLLIRKS 62 NHNFLVQAGN72 VQLRVIGHSM82 QNCVLKLKVD92 TANPKTPKYK102 FVRIQPGQTF 112 SVLACYNGSP122 SGVYQCAMRP132 NFTIKGSFLN142 GSCGSVGFNI152 DYDCVSFCYM 162 HHMELPTGVH172 AGTDLEGNFY182 GPFVDRQTAQ192 AAGTDTTITV202 NVLAWLYAAV 212 INGDRWFLNR222 FTTTLNDFNL232 VAMKYNYEPL242 TQDHVDILGP252 LSAQTGIAVL 262 DMCASLKELL272 QNGMNGRTIL282 GSALLEDEFT292 PFDVVRQCS
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .YMG or .YMG2 or .YMG3 or :3YMG;style chemicals stick;color identity;select .A:27 or .A:41 or .A:49 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:172 or .A:186 or .A:187 or .A:188 or .A:189 or .A:190 or .A:191; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU27
4.976
HIS41
3.884
MET49
4.577
TYR54
4.587
PHE140
3.361
LEU141
3.854
ASN142
3.262
GLY143
3.303
SER144
3.358
CYS145
1.816
HIS163
2.856
HIS164
2.930
|
|||||
| Ligand Name: (1S,2S)-2-[[(2S)-2-[[(1S)-1-(4,4-difluorocyclohexyl)-2-phenylethoxy]carbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid | Ligand Info | |||||
| Structure Description | Structure of SARS-CoV-2 3CL protease in complex with inhibitor 14c | PDB:7M01 | ||||
| Method | X-ray diffraction | Resolution | 1.65 Å | Mutation | No | [12] |
| PDB Sequence |
RKMAFPSGKV
13 EGCMVQVTCG23 TTTLNGLWLD33 DVVYCPRHVI43 CTSEDMLNPN53 YEDLLIRKSN 63 HNFLVQAGNV73 QLRVIGHSMQ83 NCVLKLKVDT93 ANPKTPKYKF103 VRIQPGQTFS 113 VLACYNGSPS123 GVYQCAMRPN133 FTIKGSFLNG143 SCGSVGFNID153 YDCVSFCYMH 163 HMELPTGVHA173 GTDLEGNFYG183 PFVDRQTAQA193 AGTDTTITVN203 VLAWLYAAVI 213 NGDRWFLNRF223 TTTLNDFNLV233 AMKYNYEPLT243 QDHVDILGPL253 SAQTGIAVLD 263 MCASLKELLQ273 NGMNGRTILG283 SALLEDEFTP293 FDVVRQC
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .YKV or .YKV2 or .YKV3 or :3YKV;style chemicals stick;color identity;select .A:41 or .A:49 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:172 or .A:186 or .A:187 or .A:188 or .A:189 or .A:190 or .A:191 or .A:192; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS41
3.772
MET49
3.916
TYR54
4.320
PHE140
3.249
LEU141
3.876
ASN142
3.226
GLY143
3.346
SER144
3.400
CYS145
1.817
HIS163
2.694
HIS164
2.967
MET165
3.456
|
|||||
| Ligand Name: (1S,2S)-2-{[N-({[7-(tert-butoxycarbonyl)-7-azaspiro[3.5]nonan-2-yl]oxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid | Ligand Info | |||||
| Structure Description | Structure of SARS-CoV-2 3CL protease in complex with inhibitor 7c | PDB:7T45 | ||||
| Method | X-ray diffraction | Resolution | 1.65 Å | Mutation | No | [9] |
| PDB Sequence |
RKMAFPSGKV
13 EGCMVQVTCG23 TTTLNGLWLD33 DVVYCPRHVI43 CTSEDMLNPN53 YEDLLIRKSN 63 HNFLVQAGNV73 QLRVIGHSMQ83 NCVLKLKVDT93 ANPKTPKYKF103 VRIQPGQTFS 113 VLACYNGSPS123 GVYQCAMRPN133 FTIKGSFLNG143 SCGSVGFNID153 YDCVSFCYMH 163 HMELPTGVHA173 GTDLEGNFYG183 PFVDRQTAQA193 AGTDTTITVN203 VLAWLYAAVI 213 NGDRWFLNRF223 TTTLNDFNLV233 AMKYNYEPLT243 QDHVDILGPL253 SAQTGIAVLD 263 MCASLKELLQ273 NGMNGRTILG283 SALLEDEFTP293 FDVVRQC
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .EW9 or .EW92 or .EW93 or :3EW9;style chemicals stick;color identity;select .A:41 or .A:49 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:169 or .A:170 or .A:172 or .A:186 or .A:187 or .A:188 or .A:189; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS41
3.813
MET49
3.751
TYR54
4.326
PHE140
3.234
LEU141
3.884
ASN142
3.166
GLY143
3.370
SER144
3.381
CYS145
1.801
HIS163
2.823
HIS164
2.944
|
|||||
| Ligand Name: (1R,2S)-1-hydroxy-2-[(N-{[(2-methyl-2-azaspiro[3.3]heptan-6-yl)oxy]carbonyl}-L-leucyl)amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid | Ligand Info | |||||
| Structure Description | Structure of SARS-CoV-2 3CL protease in complex with inhibitor 3c | PDB:7T43 | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [9] |
| PDB Sequence |
GFRKMAFPSG
11 KVEGCMVQVT21 CGTTTLNGLW31 LDDVVYCPRH41 VICTSEDMLN51 PNYEDLLIRK 61 SNHNFLVQAG71 NVQLRVIGHS81 MQNCVLKLKV91 DTANPKTPKY101 KFVRIQPGQT 111 FSVLACYNGS121 PSGVYQCAMR131 PNFTIKGSFL141 NGSCGSVGFN151 IDYDCVSFCY 161 MHHMELPTGV171 HAGTDLEGNF181 YGPFVDRQTA191 QAAGTDTTIT201 VNVLAWLYAA 211 VINGDRWFLN221 RFTTTLNDFN231 LVAMKYNYEP241 LTQDHVDILG251 PLSAQTGIAV 261 LDMCASLKEL271 LQNGMNGRTI281 LGSALLEDEF291 TPFDVVRQC
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .FP8 or .FP82 or .FP83 or :3FP8;style chemicals stick;color identity;select .A:27 or .A:41 or .A:49 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:172 or .A:186 or .A:187 or .A:188 or .A:189 or .A:190 or .A:191; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU27
4.625
HIS41
3.044
MET49
3.855
TYR54
4.254
PHE140
3.535
LEU141
3.904
ASN142
3.278
GLY143
4.601
SER144
4.086
CYS145
1.801
HIS163
2.881
HIS164
2.881
|
|||||
| Ligand Name: (1R,2S)-2-[[(2S)-2-[[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]methoxycarbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid | Ligand Info | |||||
| Structure Description | 1.70 A resolution structure of SARS-CoV-2 3CL protease in complex with inhibitor 2f | PDB:7LKS | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [11] |
| PDB Sequence |
FRKMAFPSGK
12 VEGCMVQVTC22 GTTTLNGLWL32 DDVVYCPRHV42 ICTSEDMLNP52 NYEDLLIRKS 62 NHNFLVQAGN72 VQLRVIGHSM82 QNCVLKLKVD92 TANPKTPKYK102 FVRIQPGQTF 112 SVLACYNGSP122 SGVYQCAMRP132 NFTIKGSFLN142 GSCGSVGFNI152 DYDCVSFCYM 162 HHMELPTGVH172 AGTDLEGNFY182 GPFVDRQTAQ192 AAGTDTTITV202 NVLAWLYAAV 212 INGDRWFLNR222 FTTTLNDFNL232 VAMKYNYEPL242 TQDHVDILGP252 LSAQTGIAVL 262 DMCASLKELL272 QNGMNGRTIL282 GSALLEDEFT292 PFDVVRQ
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .Y4P or .Y4P2 or .Y4P3 or :3Y4P;style chemicals stick;color identity;select .A:27 or .A:41 or .A:49 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:172 or .A:186 or .A:187 or .A:188 or .A:189 or .A:190 or .A:191; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU27
4.422
HIS41
2.927
MET49
4.511
TYR54
4.612
PHE140
3.443
LEU141
3.851
ASN142
3.182
GLY143
4.537
SER144
3.978
CYS145
1.810
HIS163
2.733
HIS164
2.953
|
|||||
| Ligand Name: (1R,2S)-2-[[(2S)-2-[[(1R,3S,5S)-3-bicyclo[3.3.1]non-6-enyl]methoxycarbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid | Ligand Info | |||||
| Structure Description | 1.65 A resolution structure of SARS-CoV-2 3CL protease in complex with inhibitor 3d (deuterated analog of inhibitor 3c) | PDB:7LKW | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [11] |
| PDB Sequence |
RKMAFPSGKV
13 EGCMVQVTCG23 TTTLNGLWLD33 DVVYCPRHVI43 CTSEDMLNPN53 YEDLLIRKSN 63 HNFLVQAGNV73 QLRVIGHSMQ83 NCVLKLKVDT93 ANPKTPKYKF103 VRIQPGQTFS 113 VLACYNGSPS123 GVYQCAMRPN133 FTIKGSFLNG143 SCGSVGFNID153 YDCVSFCYMH 163 HMELPTGVHA173 GTDLEGNFYG183 PFVDRQTAQA193 AGTDTTITVN203 VLAWLYAAVI 213 NGDRWFLNRF223 TTTLNDFNLV233 AMKYNYEPLT243 QDHVDILGPL253 SAQTGIAVLD 263 MCASLKELLQ273 NGMNGRTILG283 SALLEDEFTP293 FDVVRQC
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .Y8S or .Y8S2 or .Y8S3 or :3Y8S;style chemicals stick;color identity;select .A:27 or .A:41 or .A:49 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:172 or .A:186 or .A:187 or .A:188 or .A:189 or .A:190 or .A:191; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU27
4.511
HIS41
3.067
MET49
4.739
TYR54
4.432
PHE140
3.416
LEU141
3.777
ASN142
3.212
GLY143
4.450
SER144
3.951
CYS145
1.809
HIS163
2.807
HIS164
2.949
|
|||||
| Ligand Name: (1S,2S)-1-hydroxy-2-[(N-{[(2-methyl-2-azaspiro[3.3]heptan-6-yl)oxy]carbonyl}-L-leucyl)amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid | Ligand Info | |||||
| Structure Description | Structure of SARS-CoV-2 3CL protease in complex with inhibitor 3c | PDB:7T43 | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [9] |
| PDB Sequence |
GFRKMAFPSG
11 KVEGCMVQVT21 CGTTTLNGLW31 LDDVVYCPRH41 VICTSEDMLN51 PNYEDLLIRK 61 SNHNFLVQAG71 NVQLRVIGHS81 MQNCVLKLKV91 DTANPKTPKY101 KFVRIQPGQT 111 FSVLACYNGS121 PSGVYQCAMR131 PNFTIKGSFL141 NGSCGSVGFN151 IDYDCVSFCY 161 MHHMELPTGV171 HAGTDLEGNF181 YGPFVDRQTA191 QAAGTDTTIT201 VNVLAWLYAA 211 VINGDRWFLN221 RFTTTLNDFN231 LVAMKYNYEP241 LTQDHVDILG251 PLSAQTGIAV 261 LDMCASLKEL271 LQNGMNGRTI281 LGSALLEDEF291 TPFDVVRQC
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .FN2 or .FN22 or .FN23 or :3FN2;style chemicals stick;color identity;select .A:41 or .A:49 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:172 or .A:186 or .A:187 or .A:188 or .A:189 or .A:190 or .A:191; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS41
3.770
MET49
4.063
TYR54
4.358
PHE140
3.443
LEU141
3.874
ASN142
3.289
GLY143
3.411
SER144
3.423
CYS145
1.809
HIS163
2.777
HIS164
2.952
|
|||||
| Ligand Name: (1S,2S)-2-[[(2S)-2-[[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]methoxycarbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid | Ligand Info | |||||
| Structure Description | 1.70 A resolution structure of SARS-CoV-2 3CL protease in complex with inhibitor 2f | PDB:7LKS | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [11] |
| PDB Sequence |
FRKMAFPSGK
12 VEGCMVQVTC22 GTTTLNGLWL32 DDVVYCPRHV42 ICTSEDMLNP52 NYEDLLIRKS 62 NHNFLVQAGN72 VQLRVIGHSM82 QNCVLKLKVD92 TANPKTPKYK102 FVRIQPGQTF 112 SVLACYNGSP122 SGVYQCAMRP132 NFTIKGSFLN142 GSCGSVGFNI152 DYDCVSFCYM 162 HHMELPTGVH172 AGTDLEGNFY182 GPFVDRQTAQ192 AAGTDTTITV202 NVLAWLYAAV 212 INGDRWFLNR222 FTTTLNDFNL232 VAMKYNYEPL242 TQDHVDILGP252 LSAQTGIAVL 262 DMCASLKELL272 QNGMNGRTIL282 GSALLEDEFT292 PFDVVRQ
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .Y7G or .Y7G2 or .Y7G3 or :3Y7G;style chemicals stick;color identity;select .A:41 or .A:49 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:172 or .A:186 or .A:187 or .A:188 or .A:189 or .A:190 or .A:191; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS41
3.796
MET49
4.484
TYR54
4.513
PHE140
3.408
LEU141
3.837
ASN142
3.188
GLY143
3.262
SER144
3.424
CYS145
1.819
HIS163
2.742
HIS164
2.930
|
|||||
| Ligand Name: (1S,2S)-2-[[(2S)-2-[[(1R,3S,5S)-3-bicyclo[3.3.1]non-6-enyl]methoxycarbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid | Ligand Info | |||||
| Structure Description | 1.65 A resolution structure of SARS-CoV-2 3CL protease in complex with inhibitor 3d (deuterated analog of inhibitor 3c) | PDB:7LKW | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [11] |
| PDB Sequence |
RKMAFPSGKV
13 EGCMVQVTCG23 TTTLNGLWLD33 DVVYCPRHVI43 CTSEDMLNPN53 YEDLLIRKSN 63 HNFLVQAGNV73 QLRVIGHSMQ83 NCVLKLKVDT93 ANPKTPKYKF103 VRIQPGQTFS 113 VLACYNGSPS123 GVYQCAMRPN133 FTIKGSFLNG143 SCGSVGFNID153 YDCVSFCYMH 163 HMELPTGVHA173 GTDLEGNFYG183 PFVDRQTAQA193 AGTDTTITVN203 VLAWLYAAVI 213 NGDRWFLNRF223 TTTLNDFNLV233 AMKYNYEPLT243 QDHVDILGPL253 SAQTGIAVLD 263 MCASLKELLQ273 NGMNGRTILG283 SALLEDEFTP293 FDVVRQC
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .Y8V or .Y8V2 or .Y8V3 or :3Y8V;style chemicals stick;color identity;select .A:41 or .A:49 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:172 or .A:186 or .A:187 or .A:188 or .A:189 or .A:190 or .A:191; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS41
3.693
MET49
4.704
TYR54
4.395
PHE140
3.380
LEU141
3.789
ASN142
3.224
GLY143
3.344
SER144
3.465
CYS145
1.819
HIS163
2.749
HIS164
2.912
|
|||||
| Ligand Name: (2~{S})-2-[[(2~{S})-4-methyl-2-[[2-methyl-2-[oxidanyl(phenyl)-$l^{3}-sulfanyl]propoxy]carbonylamino]pentanoyl]amino]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propane-1-sulfonic acid | Ligand Info | |||||
| Structure Description | Crystal structure of SARS-CoV-2 3CL protease in complex with a dimethyl sulfinyl benzene inhibitor | PDB:8E5X | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [13] |
| PDB Sequence |
FRKMAFPSGK
12 VEGCMVQVTC22 GTTTLNGLWL32 DDVVYCPRHV42 ICTSEDMLNP52 NYEDLLIRKS 62 NHNFLVQAGN72 VQLRVIGHSM82 QNCVLKLKVD92 TANPKTPKYK102 FVRIQPGQTF 112 SVLACYNGSP122 SGVYQCAMRP132 NFTIKGSFLN142 GSCGSVGFNI152 DYDCVSFCYM 162 HHMELPTGVH172 AGTDLEGNFY182 GPFVDRQTAQ192 AAGTDTTITV202 NVLAWLYAAV 212 INGDRWFLNR222 FTTTLNDFNL232 VAMKYNYEPL242 TQDHVDILGP252 LSAQTGIAVL 262 DMCASLKELL272 QNGMNGRTIL282 GSALLEDEFT292 PFDVVRQCS
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .UO9 or .UO92 or .UO93 or :3UO9;style chemicals stick;color identity;select .A:27 or .A:41 or .A:49 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:172 or .A:186 or .A:187 or .A:188 or .A:189 or .A:190 or .A:191; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU27
4.482
HIS41
3.080
MET49
4.663
TYR54
4.725
PHE140
3.353
LEU141
3.851
ASN142
3.179
GLY143
4.592
SER144
3.859
CYS145
1.812
HIS163
2.775
HIS164
3.030
|
|||||
| Ligand Name: acs.jmedchem.1c00409_ST.186 | Ligand Info | |||||
| Structure Description | 1.70 A resolution structure of SARS-CoV-2 3CL protease in complex with inhibitor 7j | PDB:6XMK | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [14] |
| PDB Sequence |
RKMAFPSGKV
13 EGCMVQVTCG23 TTTLNGLWLD33 DVVYCPRHVI43 CTSEDMLNPN53 YEDLLIRKSN 63 HNFLVQAGNV73 QLRVIGHSMQ83 NCVLKLKVDT93 ANPKTPKYKF103 VRIQPGQTFS 113 VLACYNGSPS123 GVYQCAMRPN133 FTIKGSFLNG143 SCGSVGFNID153 YDCVSFCYMH 163 HMELPTGVHA173 GTDLEGNFYG183 PFVDRQTAQA193 AGTDTTITVN203 VLAWLYAAVI 213 NGDRWFLNRF223 TTTLNDFNLV233 AMKYNYEPLT243 QDHVDILGPL253 SAQTGIAVLD 263 MCASLKELLQ273 NGMNGRTILG283 SALLEDEFTP293 FDVVRQCS
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .QYS or .QYS2 or .QYS3 or :3QYS;style chemicals stick;color identity;select .A:41 or .A:49 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:172 or .A:186 or .A:187 or .A:188 or .A:189 or .A:190 or .A:191; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS41
3.782
MET49
4.915
TYR54
4.382
PHE140
3.260
LEU141
3.807
ASN142
3.052
GLY143
3.330
SER144
3.396
CYS145
1.826
HIS163
2.691
HIS164
2.980
|
|||||
| Ligand Name: N~2~-(ethoxycarbonyl)-N-{(1S,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-1-sulfanylpropan-2-yl}-L-leucinamide | Ligand Info | |||||
| Structure Description | Crystal structure of SARS-CoV-2 3CL protease in complex with a dimethyl sulfinyl benzene inhibitor | PDB:8E5X | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [13] |
| PDB Sequence |
FRKMAFPSGK
12 VEGCMVQVTC22 GTTTLNGLWL32 DDVVYCPRHV42 ICTSEDMLNP52 NYEDLLIRKS 62 NHNFLVQAGN72 VQLRVIGHSM82 QNCVLKLKVD92 TANPKTPKYK102 FVRIQPGQTF 112 SVLACYNGSP122 SGVYQCAMRP132 NFTIKGSFLN142 GSCGSVGFNI152 DYDCVSFCYM 162 HHMELPTGVH172 AGTDLEGNFY182 GPFVDRQTAQ192 AAGTDTTITV202 NVLAWLYAAV 212 INGDRWFLNR222 FTTTLNDFNL232 VAMKYNYEPL242 TQDHVDILGP252 LSAQTGIAVL 262 DMCASLKELL272 QNGMNGRTIL282 GSALLEDEFT292 PFDVVRQCS
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .URR or .URR2 or .URR3 or :3URR;style chemicals stick;color identity;select .A:27 or .A:41 or .A:49 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:172 or .A:186 or .A:187 or .A:188 or .A:189 or .A:190 or .A:191; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU27
4.963
HIS41
3.903
MET49
4.631
TYR54
4.600
PHE140
3.333
LEU141
3.837
ASN142
3.177
GLY143
3.342
SER144
3.338
CYS145
1.827
HIS163
2.737
HIS164
3.023
|
|||||
| Ligand Name: (1R,2S)-1-hydroxy-2-[[(2S)-4-methyl-2-[(2,3,4,5,6-pentafluorophenyl)methoxycarbonylamino]pentanoyl]amino]-3-[(3R)-2-oxo-1,3-dihydropyrrol-3-yl]propane-1-sulfonic acid | Ligand Info | |||||
| Structure Description | Structure of SARS-CoV-2 3CL protease in complex with inhibitor 21c | PDB:7M04 | ||||
| Method | X-ray diffraction | Resolution | 1.75 Å | Mutation | No | [12] |
| PDB Sequence |
GFRKMAFPSG
11 KVEGCMVQVT21 CGTTTLNGLW31 LDDVVYCPRH41 VICTSEDMLN51 PNYEDLLIRK 61 SNHNFLVQAG71 NVQLRVIGHS81 MQNCVLKLKV91 DTANPKTPKY101 KFVRIQPGQT 111 FSVLACYNGS121 PSGVYQCAMR131 PNFTIKGSFL141 NGSCGSVGFN151 IDYDCVSFCY 161 MHHMELPTGV171 HAGTDLEGNF181 YGPFVDRQTA191 QAAGTDTTIT201 VNVLAWLYAA 211 VINGDRWFLN221 RFTTTLNDFN231 LVAMKYNYEP241 LTQDHVDILG251 PLSAQTGIAV 261 LDMCASLKEL271 LQNGMNGRTI281 LGSALLEDEF291 TPFDVVRQC
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .YLV or .YLV2 or .YLV3 or :3YLV;style chemicals stick;color identity;select .A:27 or .A:41 or .A:49 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:172 or .A:187 or .A:188 or .A:189 or .A:190 or .A:191; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU27
4.521
HIS41
2.926
MET49
4.531
TYR54
4.638
PHE140
3.240
LEU141
3.904
ASN142
3.469
GLY143
4.592
SER144
3.929
CYS145
1.810
HIS163
2.730
|
|||||
| Ligand Name: (1R,2S)-1-hydroxy-2-[[(2S)-4-methyl-2-[(7-methylsulfonyl-7-azaspiro[3.5]nonan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid | Ligand Info | |||||
| Structure Description | Structure of SARS-CoV-2 3CL protease in complex with inhibitor 10c | PDB:7T49 | ||||
| Method | X-ray diffraction | Resolution | 1.75 Å | Mutation | No | [9] |
| PDB Sequence |
FRKMAFPSGK
12 VEGCMVQVTC22 GTTTLNGLWL32 DDVVYCPRHV42 ICTSEDMLNP52 NYEDLLIRKS 62 NHNFLVQAGN72 VQLRVIGHSM82 QNCVLKLKVD92 TANPKTPKYK102 FVRIQPGQTF 112 SVLACYNGSP122 SGVYQCAMRP132 NFTIKGSFLN142 GSCGSVGFNI152 DYDCVSFCYM 162 HHMELPTGVH172 AGTDLEGNFY182 GPFVDRQTAQ192 AAGTDTTITV202 NVLAWLYAAV 212 INGDRWFLNR222 FTTTLNDFNL232 VAMKYNYEPL242 TQDHVDILGP252 LSAQTGIAVL 262 DMCASLKELL272 QNGMNGRTIL282 GSALLEDEFT292 PFDVVRQC
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .FV5 or .FV52 or .FV53 or :3FV5;style chemicals stick;color identity;select .A:27 or .A:41 or .A:49 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:172 or .A:186 or .A:187 or .A:188 or .A:189 or .A:190; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU27
4.515
HIS41
3.066
MET49
4.821
TYR54
4.280
PHE140
3.279
LEU141
3.787
ASN142
3.344
GLY143
4.507
SER144
3.776
CYS145
1.797
HIS163
2.704
|
|||||
| Ligand Name: (1S,2S)-1-hydroxy-2-[[(2S)-4-methyl-2-[(2,3,4,5,6-pentafluorophenyl)methoxycarbonylamino]pentanoyl]amino]-3-[(3R)-2-oxo-1,3-dihydropyrrol-3-yl]propane-1-sulfonic acid | Ligand Info | |||||
| Structure Description | Structure of SARS-CoV-2 3CL protease in complex with inhibitor 21c | PDB:7M04 | ||||
| Method | X-ray diffraction | Resolution | 1.75 Å | Mutation | No | [12] |
| PDB Sequence |
GFRKMAFPSG
11 KVEGCMVQVT21 CGTTTLNGLW31 LDDVVYCPRH41 VICTSEDMLN51 PNYEDLLIRK 61 SNHNFLVQAG71 NVQLRVIGHS81 MQNCVLKLKV91 DTANPKTPKY101 KFVRIQPGQT 111 FSVLACYNGS121 PSGVYQCAMR131 PNFTIKGSFL141 NGSCGSVGFN151 IDYDCVSFCY 161 MHHMELPTGV171 HAGTDLEGNF181 YGPFVDRQTA191 QAAGTDTTIT201 VNVLAWLYAA 211 VINGDRWFLN221 RFTTTLNDFN231 LVAMKYNYEP241 LTQDHVDILG251 PLSAQTGIAV 261 LDMCASLKEL271 LQNGMNGRTI281 LGSALLEDEF291 TPFDVVRQC
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .YM1 or .YM12 or .YM13 or :3YM1;style chemicals stick;color identity;select .A:41 or .A:49 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:172 or .A:187 or .A:188 or .A:189 or .A:190 or .A:191; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS41
3.766
MET49
4.515
TYR54
4.567
PHE140
3.199
LEU141
3.896
ASN142
3.478
GLY143
3.345
SER144
3.366
CYS145
1.819
HIS163
2.724
HIS164
2.930
|
|||||
| Ligand Name: (1S,2S)-1-hydroxy-2-{[N-({[7-(methanesulfonyl)-7-azaspiro[3.5]nonan-2-yl]oxy}carbonyl)-L-leucyl]amino}-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid | Ligand Info | |||||
| Structure Description | Structure of SARS-CoV-2 3CL protease in complex with inhibitor 10c | PDB:7T49 | ||||
| Method | X-ray diffraction | Resolution | 1.75 Å | Mutation | No | [9] |
| PDB Sequence |
FRKMAFPSGK
12 VEGCMVQVTC22 GTTTLNGLWL32 DDVVYCPRHV42 ICTSEDMLNP52 NYEDLLIRKS 62 NHNFLVQAGN72 VQLRVIGHSM82 QNCVLKLKVD92 TANPKTPKYK102 FVRIQPGQTF 112 SVLACYNGSP122 SGVYQCAMRP132 NFTIKGSFLN142 GSCGSVGFNI152 DYDCVSFCYM 162 HHMELPTGVH172 AGTDLEGNFY182 GPFVDRQTAQ192 AAGTDTTITV202 NVLAWLYAAV 212 INGDRWFLNR222 FTTTLNDFNL232 VAMKYNYEPL242 TQDHVDILGP252 LSAQTGIAVL 262 DMCASLKELL272 QNGMNGRTIL282 GSALLEDEFT292 PFDVVRQC
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .FVE or .FVE2 or .FVE3 or :3FVE;style chemicals stick;color identity;select .A:41 or .A:49 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:172 or .A:186 or .A:187 or .A:188 or .A:189 or .A:190; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS41
3.880
MET49
4.828
TYR54
4.429
PHE140
3.327
LEU141
3.826
ASN142
3.302
GLY143
3.319
SER144
3.256
CYS145
1.821
HIS163
2.808
HIS164
2.974
|
|||||
| Ligand Name: (1R,2S)-2-((S)-2-((((2-fluorobenzyl)oxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((R)-2-oxo-3,4-dihydro-2H-pyrrol-3-yl)propane-1-sulfonic acid | Ligand Info | |||||
| Structure Description | Structure of SARS-CoV-2 3CL protease in complex with inhibitor 17c | PDB:7M02 | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [12] |
| PDB Sequence |
RKMAFPSGKV
13 EGCMVQVTCG23 TTTLNGLWLD33 DVVYCPRHVI43 CTSEDMLNPN53 YEDLLIRKSN 63 HNFLVQAGNV73 QLRVIGHSMQ83 NCVLKLKVDT93 ANPKTPKYKF103 VRIQPGQTFS 113 VLACYNGSPS123 GVYQCAMRPN133 FTIKGSFLNG143 SCGSVGFNID153 YDCVSFCYMH 163 HMELPTGVHA173 GTDLEGNFYG183 PFVDRQTAQA193 AGTDTTITVN203 VLAWLYAAVI 213 NGDRWFLNRF223 TTTLNDFNLV233 AMKYNYEPLT243 QDHVDILGPL253 SAQTGIAVLD 263 MCASLKELLQ273 NGMNGRTILG283 SALLEDEFTP293 FDVVRQC
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .YKY or .YKY2 or .YKY3 or :3YKY;style chemicals stick;color identity;select .A:27 or .A:41 or .A:49 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:172 or .A:186 or .A:187 or .A:188 or .A:189 or .A:190 or .A:191; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU27
4.504
HIS41
2.945
MET49
4.298
TYR54
4.404
PHE140
3.205
LEU141
3.716
ASN142
3.190
GLY143
4.494
SER144
3.867
CYS145
1.802
HIS163
2.813
HIS164
2.949
|
|||||
| Ligand Name: (1R,2S)-2-[(N-{[(7-cyano-7-azaspiro[3.5]nonan-2-yl)oxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid | Ligand Info | |||||
| Structure Description | Structure of SARS-CoV-2 3CL protease in complex with inhibitor 11c | PDB:7T4A | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [9] |
| PDB Sequence |
FRKMAFPSGK
12 VEGCMVQVTC22 GTTTLNGLWL32 DDVVYCPRHV42 ICLNPNYEDL57 LIRKSNHNFL 67 VQAGNVQLRV77 IGHSMQNCVL87 KLKVDTANPK97 TPKYKFVRIQ107 PGQTFSVLAC 117 YNGSPSGVYQ127 CAMRPNFTIK137 GSFLNGSCGS147 VGFNIDYDCV157 SFCYMHHMEL 167 PTGVHAGTDL177 EGNFYGPFVD187 RQTAQAAGTD197 TTITVNVLAW207 LYAAVINGDR 217 WFLNRFTTTL227 NDFNLVAMKY237 NYEPLTQDHV247 DILGPLSAQT257 GIAVLDMCAS 267 LKELLQNGMN277 GRTILGSALL287 EDEFTPFDVV297 RQ
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .EO6 or .EO62 or .EO63 or :3EO6;style chemicals stick;color identity;select .A:27 or .A:41 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:170 or .A:172 or .A:186 or .A:187 or .A:188 or .A:189 or .A:190; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU27
4.583
HIS41
3.211
TYR54
4.134
PHE140
3.292
LEU141
3.727
ASN142
3.062
GLY143
4.469
SER144
3.747
CYS145
1.805
HIS163
2.816
HIS164
2.996
|
|||||
| Ligand Name: (1R,2S)-2-[(N-{[2-(benzenesulfonyl)-2-methylpropoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid | Ligand Info | |||||
| Structure Description | Crystal structure of SARS-CoV-2 3CL protease in complex with a dimethyl sulfonyl benzene inhibitor | PDB:8E5Z | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [13] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .WJB or .WJB2 or .WJB3 or :3WJB;style chemicals stick;color identity;select .A:27 or .A:41 or .A:49 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:172 or .A:186 or .A:187 or .A:188 or .A:189 or .A:190 or .A:191 or .A:192; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU27
4.631
HIS41
3.196
MET49
4.673
TYR54
4.496
PHE140
3.323
LEU141
3.850
ASN142
3.491
GLY143
4.460
SER144
3.717
CYS145
1.805
HIS163
2.774
HIS164
2.971
|
|||||
| Ligand Name: (1S,2S)-2-((S)-2-((((2-fluorobenzyl)oxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((R)-2-oxo-3,4-dihydro-2H-pyrrol-3-yl)propane-1-sulfonic acid | Ligand Info | |||||
| Structure Description | Structure of SARS-CoV-2 3CL protease in complex with inhibitor 17c | PDB:7M02 | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [12] |
| PDB Sequence |
RKMAFPSGKV
13 EGCMVQVTCG23 TTTLNGLWLD33 DVVYCPRHVI43 CTSEDMLNPN53 YEDLLIRKSN 63 HNFLVQAGNV73 QLRVIGHSMQ83 NCVLKLKVDT93 ANPKTPKYKF103 VRIQPGQTFS 113 VLACYNGSPS123 GVYQCAMRPN133 FTIKGSFLNG143 SCGSVGFNID153 YDCVSFCYMH 163 HMELPTGVHA173 GTDLEGNFYG183 PFVDRQTAQA193 AGTDTTITVN203 VLAWLYAAVI 213 NGDRWFLNRF223 TTTLNDFNLV233 AMKYNYEPLT243 QDHVDILGPL253 SAQTGIAVLD 263 MCASLKELLQ273 NGMNGRTILG283 SALLEDEFTP293 FDVVRQC
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .YL7 or .YL72 or .YL73 or :3YL7;style chemicals stick;color identity;select .A:41 or .A:49 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:172 or .A:186 or .A:187 or .A:188 or .A:189 or .A:190 or .A:191; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS41
3.865
MET49
4.289
TYR54
4.351
PHE140
3.198
LEU141
3.770
ASN142
3.194
GLY143
3.266
SER144
3.357
CYS145
1.813
HIS163
2.838
HIS164
2.881
|
|||||
| Ligand Name: (1S,2S)-2-[(N-{[(7-cyano-7-azaspiro[3.5]nonan-2-yl)oxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid | Ligand Info | |||||
| Structure Description | Structure of SARS-CoV-2 3CL protease in complex with inhibitor 11c | PDB:7T4A | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [9] |
| PDB Sequence |
FRKMAFPSGK
12 VEGCMVQVTC22 GTTTLNGLWL32 DDVVYCPRHV42 ICLNPNYEDL57 LIRKSNHNFL 67 VQAGNVQLRV77 IGHSMQNCVL87 KLKVDTANPK97 TPKYKFVRIQ107 PGQTFSVLAC 117 YNGSPSGVYQ127 CAMRPNFTIK137 GSFLNGSCGS147 VGFNIDYDCV157 SFCYMHHMEL 167 PTGVHAGTDL177 EGNFYGPFVD187 RQTAQAAGTD197 TTITVNVLAW207 LYAAVINGDR 217 WFLNRFTTTL227 NDFNLVAMKY237 NYEPLTQDHV247 DILGPLSAQT257 GIAVLDMCAS 267 LKELLQNGMN277 GRTILGSALL287 EDEFTPFDVV297 RQ
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .EQS or .EQS2 or .EQS3 or :3EQS;style chemicals stick;color identity;select .A:41 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:170 or .A:172 or .A:186 or .A:187 or .A:188 or .A:189 or .A:190; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS41
3.772
TYR54
4.079
PHE140
3.210
LEU141
3.663
ASN142
3.059
GLY143
3.369
SER144
3.347
CYS145
1.822
HIS163
2.791
HIS164
2.882
MET165
3.445
|
|||||
| Ligand Name: (1S,2S)-2-[(N-{[2-(benzenesulfonyl)-2-methylpropoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid | Ligand Info | |||||
| Structure Description | Crystal structure of SARS-CoV-2 3CL protease in complex with a dimethyl sulfonyl benzene inhibitor | PDB:8E5Z | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [13] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .UQO or .UQO2 or .UQO3 or :3UQO;style chemicals stick;color identity;select .A:41 or .A:49 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:172 or .A:186 or .A:187 or .A:188 or .A:189 or .A:190 or .A:191; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS41
3.824
MET49
4.716
TYR54
4.487
PHE140
3.271
LEU141
3.769
ASN142
3.436
GLY143
3.299
SER144
3.334
CYS145
1.821
HIS163
2.733
HIS164
2.937
|
|||||
| Ligand Name: (1R,2S)-2-{[N-({[(2r,4R)-7-acetyl-7-azaspiro[3.5]non-5-en-2-yl]oxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid | Ligand Info | |||||
| Structure Description | Structure of SARS-CoV-2 3CL protease in complex with inhibitor 9c | PDB:7T48 | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [9] |
| PDB Sequence |
GFRKMAFPSG
11 KVEGCMVQVT21 CGTTTLNGLW31 LDDVVYCPRH41 VICTSEDMLN51 PNYEDLLIRK 61 SNHNFLVQAG71 NVQLRVIGHS81 MQNCVLKLKV91 DTANPKTPKY101 KFVRIQPGQT 111 FSVLACYNGS121 PSGVYQCAMR131 PNFTIKGSFL141 NGSCGSVGFN151 IDYDCVSFCY 161 MHHMELPTGV171 HAGTDLEGNF181 YGPFVDRQTA191 QAAGTDTTIT201 VNVLAWLYAA 211 VINGDRWFLN221 RFTTTLNDFN231 LVAMKYNYEP241 LTQDHVDILG251 PLSAQTGIAV 261 LDMCASLKEL271 LQNGMNGRTI281 LGSALLEDEF291 TPFDVVRQCS301 |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .FEY or .FEY2 or .FEY3 or :3FEY;style chemicals stick;color identity;select .A:27 or .A:41 or .A:49 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:169 or .A:172 or .A:187 or .A:188 or .A:189 or .A:190 or .A:191; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU27
4.626
HIS41
2.672
MET49
3.678
TYR54
3.881
PHE140
3.329
LEU141
3.795
ASN142
3.679
GLY143
4.553
SER144
4.019
CYS145
1.786
HIS163
2.663
HIS164
2.939
|
|||||
| Ligand Name: (1S,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-2-{[N-({[7-(phenylacetyl)-7-azaspiro[3.5]nonan-2-yl]oxy}carbonyl)-L-leucyl]amino}propane-1-sulfonic acid | Ligand Info | |||||
| Structure Description | Structure of SARS-CoV-2 3CL protease in complex with inhibitor 9c | PDB:7T48 | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [9] |
| PDB Sequence |
GFRKMAFPSG
11 KVEGCMVQVT21 CGTTTLNGLW31 LDDVVYCPRH41 VICTSEDMLN51 PNYEDLLIRK 61 SNHNFLVQAG71 NVQLRVIGHS81 MQNCVLKLKV91 DTANPKTPKY101 KFVRIQPGQT 111 FSVLACYNGS121 PSGVYQCAMR131 PNFTIKGSFL141 NGSCGSVGFN151 IDYDCVSFCY 161 MHHMELPTGV171 HAGTDLEGNF181 YGPFVDRQTA191 QAAGTDTTIT201 VNVLAWLYAA 211 VINGDRWFLN221 RFTTTLNDFN231 LVAMKYNYEP241 LTQDHVDILG251 PLSAQTGIAV 261 LDMCASLKEL271 LQNGMNGRTI281 LGSALLEDEF291 TPFDVVRQCS301 |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .FHS or .FHS2 or .FHS3 or :3FHS;style chemicals stick;color identity;select .A:41 or .A:49 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:169 or .A:172 or .A:187 or .A:188 or .A:189 or .A:190 or .A:191; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS41
3.477
MET49
3.752
TYR54
3.817
PHE140
3.320
LEU141
3.806
ASN142
3.512
GLY143
3.439
SER144
3.481
CYS145
1.795
HIS163
2.727
HIS164
2.923
|
|||||
| Ligand Name: (1R,2S)-2-((S)-2-((((3-fluorobenzyl)oxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid | Ligand Info | |||||
| Structure Description | Structure of SARS-CoV-2 3CL protease in complex with inhibitor 18c | PDB:7M03 | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [12] |
| PDB Sequence |
RKMAFPSGKV
13 EGCMVQVTCG23 TTTLNGLWLD33 DVVYCPRHVI43 CTSEDMLNPN53 YEDLLIRKSN 63 HNFLVQAGNV73 QLRVIGHSMQ83 NCVLKLKVDT93 ANPKTPKYKF103 VRIQPGQTFS 113 VLACYNGSPS123 GVYQCAMRPN133 FTIKGSFLNG143 SCGSVGFNID153 YDCVSFCYMH 163 HMELPTGVHA173 GTDLEGNFYG183 PFVDRQTAQA193 AGTDTTITVN203 VLAWLYAAVI 213 NGDRWFLNRF223 TTTLNDFNLV233 AMKYNYEPLT243 QDHVDILGPL253 SAQTGIAVLD 263 MCASLKELLQ273 NGMNGRTILG283 SALLEDEFTP293 FDVVRQC
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .YLD or .YLD2 or .YLD3 or :3YLD;style chemicals stick;color identity;select .A:27 or .A:41 or .A:49 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:172 or .A:186 or .A:187 or .A:188 or .A:189 or .A:190 or .A:191; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU27
4.268
HIS41
2.922
MET49
4.229
TYR54
4.405
PHE140
3.410
LEU141
3.586
ASN142
3.503
GLY143
4.437
SER144
4.007
CYS145
1.803
HIS163
2.846
HIS164
3.044
|
|||||
| Ligand Name: (1R,2S)-2-[[(2S)-2-[2-(4,4-difluorocyclohexyl)propan-2-yloxycarbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3R)-2-oxo-3,4-dihydropyrrol-3-yl]propane-1-sulfonic acid | Ligand Info | |||||
| Structure Description | Structure of SARS-CoV-2 3CL protease in complex with inhibitor 13c | PDB:7M00 | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [12] |
| PDB Sequence |
FRKMAFPSGK
12 VEGCMVQVTC22 GTTTLNGLWL32 DDVVYCPRHV42 ICTSEDMLNP52 NYEDLLIRKS 62 NHNFLVQAGQ74 LRVIGHSMQN84 CVLKLKVDTA94 NPKTPKYKFV104 RIQPGQTFSV 114 LACYNGSPSG124 VYQCAMRPNF134 TIKGSFLNGS144 CGSVGFNIDY154 DCVSFCYMHH 164 MELPTGVHAG174 TDLEGNFYGP184 FVDRQTAQAA194 GTDTTITVNV204 LAWLYAAVIN 214 GDRWFLNFTT225 TLNDFNLVAM235 KYNYEPLTQD245 HVDILGPLSA255 QTGIAVLDMC 265 ASLKELLQNG275 MNGRTILGSA285 LLEDEFTPFD295 VVRQC
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .YKA or .YKA2 or .YKA3 or :3YKA;style chemicals stick;color identity;select .A:27 or .A:41 or .A:49 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:172 or .A:186 or .A:187 or .A:188 or .A:189 or .A:190 or .A:191 or .A:192; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU27
4.736
HIS41
2.798
MET49
4.119
TYR54
3.710
PHE140
3.582
LEU141
3.998
ASN142
3.470
GLY143
4.499
SER144
3.976
CYS145
1.802
HIS163
2.740
HIS164
2.900
|
|||||
| Ligand Name: (1S,2S)-2-((S)-2-((((3-fluorobenzyl)oxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid | Ligand Info | |||||
| Structure Description | Structure of SARS-CoV-2 3CL protease in complex with inhibitor 18c | PDB:7M03 | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [12] |
| PDB Sequence |
RKMAFPSGKV
13 EGCMVQVTCG23 TTTLNGLWLD33 DVVYCPRHVI43 CTSEDMLNPN53 YEDLLIRKSN 63 HNFLVQAGNV73 QLRVIGHSMQ83 NCVLKLKVDT93 ANPKTPKYKF103 VRIQPGQTFS 113 VLACYNGSPS123 GVYQCAMRPN133 FTIKGSFLNG143 SCGSVGFNID153 YDCVSFCYMH 163 HMELPTGVHA173 GTDLEGNFYG183 PFVDRQTAQA193 AGTDTTITVN203 VLAWLYAAVI 213 NGDRWFLNRF223 TTTLNDFNLV233 AMKYNYEPLT243 QDHVDILGPL253 SAQTGIAVLD 263 MCASLKELLQ273 NGMNGRTILG283 SALLEDEFTP293 FDVVRQC
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .YLJ or .YLJ2 or .YLJ3 or :3YLJ;style chemicals stick;color identity;select .A:27 or .A:41 or .A:49 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:172 or .A:186 or .A:187 or .A:188 or .A:189 or .A:190 or .A:191; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU27
4.915
HIS41
3.787
MET49
4.226
TYR54
4.381
PHE140
3.412
LEU141
3.618
ASN142
3.580
GLY143
3.212
SER144
3.271
CYS145
1.812
HIS163
2.910
HIS164
3.021
|
|||||
| Ligand Name: (1S,2S)-2-[[(2S)-2-[2-(4,4-difluorocyclohexyl)propan-2-yloxycarbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3R)-2-oxo-3,4-dihydropyrrol-3-yl]propane-1-sulfonic acid | Ligand Info | |||||
| Structure Description | Structure of SARS-CoV-2 3CL protease in complex with inhibitor 13c | PDB:7M00 | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [12] |
| PDB Sequence |
FRKMAFPSGK
12 VEGCMVQVTC22 GTTTLNGLWL32 DDVVYCPRHV42 ICTSEDMLNP52 NYEDLLIRKS 62 NHNFLVQAGQ74 LRVIGHSMQN84 CVLKLKVDTA94 NPKTPKYKFV104 RIQPGQTFSV 114 LACYNGSPSG124 VYQCAMRPNF134 TIKGSFLNGS144 CGSVGFNIDY154 DCVSFCYMHH 164 MELPTGVHAG174 TDLEGNFYGP184 FVDRQTAQAA194 GTDTTITVNV204 LAWLYAAVIN 214 GDRWFLNFTT225 TLNDFNLVAM235 KYNYEPLTQD245 HVDILGPLSA255 QTGIAVLDMC 265 ASLKELLQNG275 MNGRTILGSA285 LLEDEFTPFD295 VVRQC
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .YKD or .YKD2 or .YKD3 or :3YKD;style chemicals stick;color identity;select .A:41 or .A:49 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:172 or .A:186 or .A:187 or .A:188 or .A:189 or .A:190 or .A:191 or .A:192; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS41
3.599
MET49
4.141
TYR54
3.694
PHE140
3.580
LEU141
4.044
ASN142
3.454
GLY143
3.318
SER144
3.292
CYS145
1.805
HIS163
2.722
HIS164
2.892
MET165
3.663
|
|||||
| Ligand Name: [(1R,2R)-2-(3-fluorophenyl)cyclopropyl]methyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate | Ligand Info | |||||
| Structure Description | Structure of SARS-CoV-2 3CL protease in complex with the cyclopropane based inhibitor 5c | PDB:7TQ3 | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [10] |
| PDB Sequence |
MAFPSGKVEG
15 CMVQVTCGTT25 TLNGLWLDDV35 VYCPRHVICT45 SEDMLNPNYE55 DLLIRKSNHN 65 FLVQAGNVQL75 RVIGHSMQNC85 VLKLKVDTAN95 PKTPKYKFVR105 IQPGQTFSVL 115 ACYNGSPSGV125 YQCAMRPNFT135 IKGSFLNGSC145 GSVGFNIDYD155 CVSFCYMHHM 165 ELPTGVHAGT175 DLEGNFYGPF185 VDRQTAQAAG195 TDTTITVNVL205 AWLYAAVING 215 DRWFLNRFTT225 TLNDFNLVAM235 KYNYEPLTQD245 HVDILGPLSA255 QTGIAVLDMC 265 ASLKELLQNG275 MNGRTILGSA285 LLEDEFTPFD295 VVR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .IS5 or .IS52 or .IS53 or :3IS5;style chemicals stick;color identity;select .A:27 or .A:41 or .A:49 or .A:50 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:172 or .A:186 or .A:187 or .A:188 or .A:189 or .A:190 or .A:191; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU27
4.429
HIS41
3.178
MET49
4.856
LEU50
4.784
TYR54
4.731
PHE140
3.393
LEU141
3.752
ASN142
3.710
GLY143
4.384
SER144
3.991
CYS145
1.809
HIS163
2.724
|
|||||
| Ligand Name: (1R,2S)-2-[[(2S)-2-[[(2S)-2-(3-chlorophenyl)-2-hydroxypropoxy]carbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3R)-2-oxo-3,4-dihydropyrrol-3-yl]propane-1-sulfonic acid | Ligand Info | |||||
| Structure Description | Crystal structure of SARS-CoV-2 3CL protease in complex with a p-chlorophenylethanol based inhibitor | PDB:8E6A | ||||
| Method | X-ray diffraction | Resolution | 2.05 Å | Mutation | No | [13] |
| PDB Sequence |
FRKMAFPSGK
12 VEGCMVQVTC22 GTTTLNGLWL32 DDVVYCPRHV42 ICTSEDMLNP52 NYEDLLIRKS 62 NHNFLVQAGN72 VQLRVIGHSM82 QNCVLKLKVD92 TANPKTPKYK102 FVRIQPGQTF 112 SVLACYNGSP122 SGVYQCAMRP132 NFTIKGSFLN142 GSCGSVGFNI152 DYDCVSFCYM 162 HHMELPTGVH172 AGTDLEGNFY182 GPFVDRQTAQ192 AAGTDTTITV202 NVLAWLYAAV 212 INGDRWFLNF223 TTTLNDFNLV233 AMKYNYEPLT243 QDHVDILGPL253 SAQTGIAVLD 263 MCASLKELLQ273 NGMNGRTILG283 SALLEDEFTP293 FDVVRQC
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .WJ0 or .WJ02 or .WJ03 or :3WJ0;style chemicals stick;color identity;select .A:27 or .A:41 or .A:49 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:172 or .A:187 or .A:188 or .A:189 or .A:190 or .A:191 or .A:192; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU27
4.664
HIS41
3.134
MET49
3.844
TYR54
3.644
PHE140
3.499
LEU141
3.891
ASN142
3.382
GLY143
4.411
SER144
4.080
CYS145
1.801
HIS163
2.833
HIS164
2.854
|
|||||
| Ligand Name: (1S,2S)-2-[[(2S)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxypropoxy]carbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid | Ligand Info | |||||
| Structure Description | Crystal structure of SARS-CoV-2 3CL protease in complex with a p-chlorophenylethanol based inhibitor | PDB:8E6A | ||||
| Method | X-ray diffraction | Resolution | 2.05 Å | Mutation | No | [13] |
| PDB Sequence |
FRKMAFPSGK
12 VEGCMVQVTC22 GTTTLNGLWL32 DDVVYCPRHV42 ICTSEDMLNP52 NYEDLLIRKS 62 NHNFLVQAGN72 VQLRVIGHSM82 QNCVLKLKVD92 TANPKTPKYK102 FVRIQPGQTF 112 SVLACYNGSP122 SGVYQCAMRP132 NFTIKGSFLN142 GSCGSVGFNI152 DYDCVSFCYM 162 HHMELPTGVH172 AGTDLEGNFY182 GPFVDRQTAQ192 AAGTDTTITV202 NVLAWLYAAV 212 INGDRWFLNF223 TTTLNDFNLV233 AMKYNYEPLT243 QDHVDILGPL253 SAQTGIAVLD 263 MCASLKELLQ273 NGMNGRTILG283 SALLEDEFTP293 FDVVRQC
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .WIX or .WIX2 or .WIX3 or :3WIX;style chemicals stick;color identity;select .A:41 or .A:49 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:172 or .A:187 or .A:188 or .A:189 or .A:190 or .A:191 or .A:192; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS41
3.616
MET49
3.801
TYR54
3.595
PHE140
3.535
LEU141
3.946
ASN142
3.371
GLY143
3.327
SER144
3.351
CYS145
1.819
HIS163
2.724
HIS164
2.890
|
|||||
| Ligand Name: 2-Chloroisonicotinamide | Ligand Info | |||||
| Structure Description | SARS-CoV-2 Main protease immature form - FMAX Library E01 fragment | PDB:7KVL | ||||
| Method | X-ray diffraction | Resolution | 2.09 Å | Mutation | No | [15] |
| PDB Sequence |
GAMSGFRKMA
7 FPSGKVEGCM17 VQVTCGTTTL27 NGLWLDDVVY37 CPRHVICTSE47 DMLNPNYEDL 57 LIRKSNHNFL67 VQAGNVQLRV77 IGHSMQNCVL87 KLKVDTANPK97 TPKYKFVRIQ 107 PGQTFSVLAC117 YNGSPSGVYQ127 CAMRPNFTIK137 GSFLNGSCGS147 VGFNIDYDCV 157 SFCYMHHMEL167 PTGVHAGTDL177 EGNFYGPFVD187 RQTAQAAGTD197 TTITVNVLAW 207 LYAAVINGDR217 WFLNRFTTTL227 NDFNLVAMKY237 NYEPLTQDHV247 DILGPLSAQT 257 GIAVLDMCAS267 LKELLQNGMN277 GRTILGSALL287 EDEFTPFDVV297 RQCS |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .X4P or .X4P2 or .X4P3 or :3X4P;style chemicals stick;color identity;select .A:233 or .A:237 or .A:269 or .A:272 or .A:273; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 1-Isopropyl-3-phenylurea | Ligand Info | |||||
| Structure Description | SARS-CoV-2 Main protease immature form - F2X Entry Library G05 fragment | PDB:7LFP | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [15] |
| PDB Sequence |
GAMSGFRKMA
7 FPSGKVEGCM17 VQVTCGTTTL27 NGLWLDDVVY37 CPRHVICTSE47 DMLNPNYEDL 57 LIRKSNHNFL67 VQAGNVQLRV77 IGHSMQNCVL87 KLKVDTANPK97 TPKYKFVRIQ 107 PGQTFSVLAC117 YNGSPSGVYQ127 CAMRPNFTIK137 GSFLNGSCGS147 VGFNIDYDCV 157 SFCYMHHMEL167 PTGVHAGTDL177 EGNFYGPFVD187 RQTAQAAGTD197 TTITVNVLAW 207 LYAAVINGDR217 WFLNRFTTTL227 NDFNLVAMKY237 NYEPLTQDHV247 DILGPLSAQT 257 GIAVLDMCAS267 LKELLQNGMN277 GRTILGSALL287 EDEFTPFDVV297 RQCS |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .XY4 or .XY42 or .XY43 or :3XY4;style chemicals stick;color identity;select .A:4 or .A:5 or .A:6 or .A:7 or .A:125 or .A:126 or .A:127; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-Benzylnortropine | Ligand Info | |||||
| Structure Description | SARS-CoV-2 Main protease immature form - F2X Entry Library E06 fragment | PDB:7LDX | ||||
| Method | X-ray diffraction | Resolution | 2.23 Å | Mutation | No | [15] |
| PDB Sequence |
GAMSGFRKMA
7 FPSGKVEGCM17 VQVTCGTTTL27 NGLWLDDVVY37 CPRHVICTSE47 DMLNPNYEDL 57 LIRKSNHNFL67 VQAGNVQLRV77 IGHSMQNCVL87 KLKVDTANPK97 TPKYKFVRIQ 107 PGQTFSVLAC117 YNGSPSGVYQ127 CAMRPNFTIK137 GSFLNGSCGS147 VGFNIDYDCV 157 SFCYMHHMEL167 PTGVHAGTDL177 EGNFYGPFVD187 RQTAQAAGTD197 TTITVNVLAW 207 LYAAVINGDR217 WFLNRFTTTL227 NDFNLVAMKY237 NYEPLTQDHV247 DILGPLSAQT 257 GIAVLDMCAS267 LKELLQNGMN277 GRTILGSALL287 EDEFTPFDVV297 RQCS |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .R9V or .R9V2 or .R9V3 or :3R9V;style chemicals stick;color identity;select .A:132 or .A:133 or .A:195 or .A:196 or .A:197 or .A:198 or .A:235 or .A:238 or .A:239 or .A:240 or .A:241; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: [(1R,2R)-2-phenylcyclopropyl]methyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate | Ligand Info | |||||
| Structure Description | Structure of SARS-CoV-2 3CL protease in complex with the cyclopropane based inhibitor 1c | PDB:7TQ2 | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [10] |
| PDB Sequence |
FRKMAFPSGK
12 VEGCMVQVTC22 GTTTLNGLWL32 DDVVYCPRHV42 ICTSEDMLNP52 NYEDLLIRKS 62 NHNFLVQAGN72 VQLRVIGHSM82 QNCVLKLKVD92 TANPKTPKYK102 FVRIQPGQTF 112 SVLACYNGSP122 SGVYQCAMRP132 NFTIKGSFLN142 GSCGSVGFNI152 DYDCVSFCYM 162 HHMELPTGVH172 AGTDLEGNFY182 GPFVDRQTAQ192 AAGTDTTITV202 NVLAWLYAAV 212 INGDRWFLNR222 FTTTLNDFNL232 VAMKYNYEPL242 TQDHVDILGP252 LSAQTGIAVL 262 DMCASLKELL272 QNGRTILGSA285 LLEDEFTPFD295 VVRQC
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ISG or .ISG2 or .ISG3 or :3ISG;style chemicals stick;color identity;select .A:27 or .A:41 or .A:49 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:172 or .A:186 or .A:187 or .A:188 or .A:189 or .A:190 or .A:191; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU27
4.361
HIS41
2.921
MET49
4.399
TYR54
3.792
PHE140
3.502
LEU141
4.033
ASN142
2.991
GLY143
4.592
SER144
4.184
CYS145
1.809
HIS163
2.872
HIS164
2.897
|
|||||
| Ligand Name: [(1R,2R)-2-(3-chlorophenyl)cyclopropyl]methyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate | Ligand Info | |||||
| Structure Description | Structure of SARS-CoV-2 3CL protease in complex with the cyclopropane based inhibitor 6c | PDB:7TQ4 | ||||
| Method | X-ray diffraction | Resolution | 2.45 Å | Mutation | No | [10] |
| PDB Sequence |
MAFPSGKVEG
15 CMVQVTCGTT25 TLNGLWLDDV35 VYCPRHVICT45 SEDMLNPNYE55 DLLIRKSNHN 65 FLVQAGVQLR76 VIGHSMQNCV86 LKLKVDTANP96 KTPKYKFVRI106 QPGQTFSVLA 116 CYNGSPSGVY126 QCAMRPNFTI136 KGSFLNGSCG146 SVGFNIDYDC156 VSFCYMHHME 166 LPTGVHAGTD176 LEGNFYGPFV186 DRQTAQAAGT196 DTTITVNVLA206 WLYAAVINGD 216 RWFLNFTTTL227 NDFNLVAMKY237 NYEPLTQDHV247 DILGPLSAQT257 GIAVLDMCAS 267 LKELLQNGMN277 GRTILGSALL287 EDEFTPFDVV297 RQC
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .IRZ or .IRZ2 or .IRZ3 or :3IRZ;style chemicals stick;color identity;select .A:41 or .A:49 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:172 or .A:187 or .A:188 or .A:189 or .A:190 or .A:191; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS41
3.518
MET49
3.769
TYR54
3.996
PHE140
3.371
LEU141
3.729
ASN142
3.350
GLY143
2.932
SER144
3.329
CYS145
1.803
HIS163
2.754
HIS164
2.860
|
|||||
| Ligand Name: (2R,4R)-1-phenyl-1,3-diazinane-2,4-diol | Ligand Info | |||||
| Structure Description | SARS-CoV-2 Main protease immature form - F2X Entry Library E03 fragment | PDB:7LFE | ||||
| Method | X-ray diffraction | Resolution | 2.79 Å | Mutation | No | [15] |
| PDB Sequence |
GAMSGFRKMA
7 FPSGKVEGCM17 VQVTCGTTTL27 NGLWLDDVVY37 CPRHVICTSE47 DMLNPNYEDL 57 LIRKSNHNFL67 VQAGNVQLRV77 IGHSMQNCVL87 KLKVDTANPK97 TPKYKFVRIQ 107 PGQTFSVLAC117 YNGSPSGVYQ127 CAMRPNFTIK137 GSFLNGSCGS147 VGFNIDYDCV 157 SFCYMHHMEL167 PTGVHAGTDL177 EGNFYGPFVD187 RQTAQAAGTD197 TTITVNVLAW 207 LYAAVINGDR217 WFLNRFTTTL227 NDFNLVAMKY237 NYEPLTQDHV247 DILGPLSAQT 257 GIAVLDMCAS267 LKELLQNGMN277 GRTILGSALL287 EDEFTPFDVV297 RQCS |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .XWS or .XWS2 or .XWS3 or :3XWS;style chemicals stick;color identity;select .A:41 or .A:44 or .A:49 or .A:54 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:187 or .A:188 or .A:189; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: benzyl (1R,2S,5S)-2-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}carbamoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate | Ligand Info | |||||
| Structure Description | Crystal structure of the SARS-CoV-2 (COVID-19) main protease in complex with inhibitor UAWJ9-36-3 | PDB:7LYI | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [16] |
| PDB Sequence |
GFRKMAFPSG
11 KVEGCMVQVT21 CGTTTLNGLW31 LDDVVYCPRH41 VICTSEDMLN51 PNYEDLLIRK 61 SNHNFLVQAG71 NVQLRVIGHS81 MQNCVLKLKV91 DTANPKTPKY101 KFVRIQPGQT 111 FSVLACYNGS121 PSGVYQCAMR131 PNFTIKGSFL141 NGSCGSVGFN151 IDYDCVSFCY 161 MHHMELPTGV171 HAGTDLEGNF181 YGPFVDRQTA191 QAAGTDTTIT201 VNVLAWLYAA 211 VINGDRWFLN221 RFTTTLNDFN231 LVAMKYNYEP241 LTQDHVDILG251 PLSAQTGIAV 261 LDMCASLKEL271 LQNGMNGRTI281 LGSALLEDEF291 TPFDVVRQCS301 GVTF |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .YHI or .YHI2 or .YHI3 or :3YHI;style chemicals stick;color identity;select .A:27 or .A:41 or .A:49 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:172 or .A:186 or .A:187 or .A:188 or .A:189; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-[(2S)-1-[[(1S,2S)-1-(1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide | Ligand Info | |||||
| Structure Description | Crystal Structure of SARS-CoV-2 main protease in complex with an inhibitor GRL-2420 | PDB:7JKV | ||||
| Method | X-ray diffraction | Resolution | 1.25 Å | Mutation | No | [17] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 S |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .V7G or .V7G2 or .V7G3 or :3V7G;style chemicals stick;color identity;select .A:25 or .A:27 or .A:41 or .A:42 or .A:44 or .A:49 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:172 or .A:187 or .A:188 or .A:189 or .A:190 or .A:191; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
THR25
3.504
LEU27
4.102
HIS41
3.102
VAL42
4.750
CYS44
4.307
MET49
3.520
TYR54
4.646
PHE140
3.141
LEU141
3.672
ASN142
3.186
GLY143
3.421
SER144
3.416
CYS145
1.865
|
|||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: GC376\\(NC(=O)OCc1 | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF THE SARS-CoV-2 MAIN PROTEASE COMPLEXED WITH GC376 | PDB:7D1M | ||||
| Method | X-ray diffraction | Resolution | 1.35 Å | Mutation | No | [18] |
| PDB Sequence |
GFRKMAFPSG
11 KVEGCMVQVT21 CGTTTLNGLW31 LDDVVYCPRH41 VICTSEDMLN51 PNYEDLLIRK 61 SNHNFLVQAG71 NVQLRVIGHS81 MQNCVLKLKV91 DTANPKTPKY101 KFVRIQPGQT 111 FSVLACYNGS121 PSGVYQCAMR131 PNFTIKGSFL141 NGSCGSVGFN151 IDYDCVSFCY 161 MHHMELPTGV171 HAGTDLEGNF181 YGPFVDRQTA191 QAAGTDTTIT201 VNVLAWLYAA 211 VINGDRWFLN221 RFTTTLNDFN231 LVAMKYNYEP241 LTQDHVDILG251 PLSAQTGIAV 261 LDMCASLKEL271 LQNGMNGRTI281 LGSALLEDEF291 TPFDVVRQCS301 GVTFQ |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .K36 or .K362 or .K363 or :3K36;style chemicals stick;color identity;select .A:41 or .A:49 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:172 or .A:187 or .A:188 or .A:189 or .A:190 or .A:191; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS41
3.725
MET49
3.812
TYR54
4.307
PHE140
3.205
LEU141
3.921
ASN142
3.226
GLY143
3.412
SER144
3.398
CYS145
1.657
HIS163
2.710
HIS164
2.934
|
|||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: (4S)-4-N-[2,6-dimethoxy-4-methyl-5-[3-(trifluoromethyl)phenoxy]quinolin-8-yl]pentane-1,4-diamine | Ligand Info | |||||
| Structure Description | Crystal structure of SARS-CoV-2 main protease in complex with Tafenoquine | PDB:7DDC | ||||
| Method | X-ray diffraction | Resolution | 2.17 Å | Mutation | No | [19] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 S |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .H3F or .H3F2 or .H3F3 or :3H3F;style chemicals stick;color identity;select .A:25 or .A:27 or .A:41 or .A:42 or .A:44 or .A:45 or .A:46 or .A:49 or .A:118 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:164 or .A:189; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 6-(Ethylamino)pyridine-3-carbonitrile | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal Structure of COVID-19 main protease in complex with Z219104216 | PDB:5R82 | ||||
| Method | X-ray diffraction | Resolution | 1.31 Å | Mutation | No | [2] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVT |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .RZS or .RZS2 or .RZS3 or :3RZS;style chemicals stick;color identity;select .A:41 or .A:46 or .A:49 or .A:164 or .A:165 or .A:181 or .A:186 or .A:187 or .A:188 or .A:189; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (5S)-7-(pyrazin-2-yl)-2-oxa-7-azaspiro[4.4]nonane | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z1401276297 (Mpro-x0425) | PDB:5RGJ | ||||
| Method | X-ray diffraction | Resolution | 1.34 Å | Mutation | No | [2] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVT |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .U0S or .U0S2 or .U0S3 or :3U0S;style chemicals stick;color identity;select .A:12 or .A:96 or .A:97 or .A:98 or .A:99 or .A:100; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (R)-Carprofen | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z1530425063 (Mpro-x2659) | PDB:5RH4 | ||||
| Method | X-ray diffraction | Resolution | 1.34 Å | Mutation | No | [20] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVT |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .UHG or .UHG2 or .UHG3 or :3UHG;style chemicals stick;color identity;select .A:35 or .A:79 or .A:80 or .A:81 or .A:88 or .A:89 or .A:90; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2,4(1H,3H)-Pyrimidinedione, 5-fluoro-1-(tetrahydro-2-furanyl)-, (R)- | Ligand Info | |||||
| Structure Description | Structure of SARS-CoV-2 Main Protease bound to Tegafur | PDB:7AWR | ||||
| Method | X-ray diffraction | Resolution | 1.34 Å | Mutation | No | [3] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVTFQ |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .S7W or .S7W2 or .S7W3 or :3S7W;style chemicals stick;color identity;select .A:32 or .A:33 or .A:98 or .A:99 or .A:100 or .A:101 or .A:102 or .A:103; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (1R,2S,5S)-N-[(2S,3R)-4-amino-1-cyclobutyl-3-hydroxy-4-oxobutan-2-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide | Ligand Info | |||||
| Structure Description | Crystal Structure of SARS-CoV-2 Main Protease (3CLpro/Mpro) in Complex with Covalent Inhibitor Boceprevir at 1.35 A Resolution | PDB:7K40 | ||||
| Method | X-ray diffraction | Resolution | 1.35 Å | Mutation | No | [21] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVTFQ |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .U5G or .U5G2 or .U5G3 or :3U5G;style chemicals stick;color identity;select .A:26 or .A:27 or .A:41 or .A:49 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:186 or .A:187 or .A:188 or .A:189 or .A:190 or .A:191 or .A:192; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
THR26
4.667
LEU27
4.559
HIS41
2.509
MET49
3.696
TYR54
3.708
PHE140
4.378
LEU141
3.969
ASN142
3.572
GLY143
2.806
SER144
3.147
CYS145
1.912
HIS163
4.743
|
|||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: (2~{S})-4-[[2,4-bis(oxidanylidene)-1~{H}-pyrimidin-6-yl]carbonyl]-1-(3,4-dichlorophenyl)-~{N}-(thiophen-2-ylmethyl)piperazine-2-carboxamide | Ligand Info | |||||
| Structure Description | Crystal structure of SARS-CoV-2 main protease (MPro) in complex with the non-covalent inhibitor GA-17S | PDB:8ACD | ||||
| Method | X-ray diffraction | Resolution | 1.39 Å | Mutation | No | [22] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 S |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .LQ6 or .LQ62 or .LQ63 or :3LQ6;style chemicals stick;color identity;select .A:41 or .A:44 or .A:49 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:172 or .A:186 or .A:187 or .A:188 or .A:189 or .A:192; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-1,2,3-Benzothiadiazol-6-yl-N'-[2-oxo-2-(1-piperidinyl)ethyl]urea | Ligand Info | |||||
| Structure Description | Structure of SARS-CoV-2 Main Protease bound to UNC-2327 | PDB:7AQE | ||||
| Method | X-ray diffraction | Resolution | 1.39 Å | Mutation | No | [3] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVTFQ |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .RV5 or .RV52 or .RV53 or :3RV5;style chemicals stick;color identity;select .A:24 or .A:25 or .A:26 or .A:27 or .A:41 or .A:42 or .A:43 or .A:44 or .A:45 or .A:46 or .A:48 or .A:49 or .A:142 or .A:143 or .A:145 or .A:165 or .A:166 or .A:167 or .A:168 or .A:188 or .A:189 or .A:190; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
THR24
4.696
THR25
1.778
THR26
4.542
LEU27
3.509
HIS41
2.178
VAL42
3.062
ILE43
4.764
CYS44
2.379
THR45
2.520
SER46
2.279
ASP48
4.716
|
|||||
| Ligand Name: (1R,2S,5S)-N-[(2S,3R)-4-amino-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-6,6-dimethyl-3-(3-phenylpropanoyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide | Ligand Info | |||||
| Structure Description | SARS-CoV-2 Main Protease (Mpro) in Complex with ML102 | PDB:7SFH | ||||
| Method | X-ray diffraction | Resolution | 1.40 Å | Mutation | No | [23] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVTFQ |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .91I or .91I2 or .91I3 or :391I;style chemicals stick;color identity;select .A:25 or .A:26 or .A:27 or .A:41 or .A:49 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:172 or .A:186 or .A:187 or .A:188 or .A:189 or .A:190 or .A:191 or .A:192; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
THR25
4.691
THR26
4.742
LEU27
4.467
HIS41
2.526
MET49
3.993
TYR54
3.615
PHE140
3.256
LEU141
3.778
ASN142
3.630
GLY143
2.724
SER144
3.072
CYS145
1.779
HIS163
2.763
|
|||||
| Ligand Name: (2~{S})-1-(3,4-dichlorophenyl)-4-pyridin-3-ylcarbonyl-~{N}-(thiophen-2-ylmethyl)piperazine-2-carboxamide | Ligand Info | |||||
| Structure Description | Crystal structure of SARS-CoV-2 main protease (MPro) in complex with the non-covalent inhibitor GC-14 | PDB:8ACL | ||||
| Method | X-ray diffraction | Resolution | 1.40 Å | Mutation | No | [22] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 S |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .LQL or .LQL2 or .LQL3 or :3LQL;style chemicals stick;color identity;select .A:27 or .A:41 or .A:44 or .A:49 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:172 or .A:181 or .A:186 or .A:187 or .A:188 or .A:189 or .A:190 or .A:192; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU27
4.955
HIS41
2.631
CYS44
3.899
MET49
2.290
TYR54
3.456
PHE140
2.456
LEU141
3.264
ASN142
2.241
GLY143
2.191
SER144
2.963
CYS145
2.664
HIS163
2.884
|
|||||
| Ligand Name: Cbz-Val-Cha-Ala((S)-2-oxopyrrolidin-3-yl)-ol | Ligand Info | |||||
| Structure Description | Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI5 | PDB:7JQ2 | ||||
| Method | X-ray diffraction | Resolution | 1.40 Å | Mutation | No | [6] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQS301 GVTFQ |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .VHM or .VHM2 or .VHM3 or :3VHM;style chemicals stick;color identity;select .A:41 or .A:44 or .A:49 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:172 or .A:187 or .A:188 or .A:189 or .A:190 or .A:191 or .A:192; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS41
3.734
CYS44
4.776
MET49
3.391
TYR54
3.295
PHE140
3.204
LEU141
3.876
ASN142
3.244
GLY143
2.880
SER144
3.185
CYS145
1.809
HIS163
2.695
HIS164
3.312
|
|||||
| Ligand Name: Methyl 2-methyl-4-phenyl-1,3-thiazol-5-ylcarbamate | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z979145504 | PDB:5RFC | ||||
| Method | X-ray diffraction | Resolution | 1.40 Å | Mutation | No | [2] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVT |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .K1Y or .K1Y2 or .K1Y3 or :3K1Y;style chemicals stick;color identity;select .A:35 or .A:78 or .A:79 or .A:80 or .A:81 or .A:88 or .A:90; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-[(methylsulfonyl)methyl]-1H-benzimidazole | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z126932614 | PDB:5RFD | ||||
| Method | X-ray diffraction | Resolution | 1.41 Å | Mutation | No | [2] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVT |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .T6J or .T6J2 or .T6J3 or :3T6J;style chemicals stick;color identity;select .A:33 or .A:34 or .A:93 or .A:94 or .A:95 or .A:96 or .A:98; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: example 2 [WO2005113580A1] | Ligand Info | |||||
| Structure Description | Covalent complex of SARS-CoV-2 main protease with N-[(2S)-1-({(2S,3S)-3,4-dihydroxy-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide | PDB:6XHM | ||||
| Method | X-ray diffraction | Resolution | 1.41 Å | Mutation | No | [24] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SG |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .V2M or .V2M2 or .V2M3 or :3V2M;style chemicals stick;color identity;select .A:26 or .A:27 or .A:41 or .A:49 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:172 or .A:187 or .A:188 or .A:189 or .A:190 or .A:191; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
THR26
4.787
LEU27
3.733
HIS41
2.828
MET49
4.204
TYR54
4.628
PHE140
3.143
LEU141
3.867
ASN142
3.513
GLY143
3.547
SER144
3.568
CYS145
1.855
HIS163
2.721
|
|||||
| Ligand Name: N,1-dimethyl-N-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z328695024 (Mpro-x1101) | PDB:5RGR | ||||
| Method | X-ray diffraction | Resolution | 1.41 Å | Mutation | No | [2] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVT |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .K1G or .K1G2 or .K1G3 or :3K1G;style chemicals stick;color identity;select .A:103 or .A:104 or .A:105 or .A:176 or .A:178 or .A:228 or .A:231 or .A:232 or .A:235 or .A:241; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 1-[(2~{S})-2-methylmorpholin-4-yl]-2-pyrazol-1-yl-ethanone | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z217038356 | PDB:5RF9 | ||||
| Method | X-ray diffraction | Resolution | 1.43 Å | Mutation | No | [2] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVT |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .S7D or .S7D2 or .S7D3 or :3S7D;style chemicals stick;color identity;select .A:12 or .A:96 or .A:97 or .A:98 or .A:99 or .A:100 or .A:155 or .A:156 or .A:157; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 1-{4-[(Thiophen-2-yl)methyl]piperazin-1-yl}ethan-1-one | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102243 | PDB:5RFW | ||||
| Method | X-ray diffraction | Resolution | 1.43 Å | Mutation | No | [2] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVT |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .T8M or .T8M2 or .T8M3 or :3T8M;style chemicals stick;color identity;select .A:27 or .A:41 or .A:49 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:187 or .A:188 or .A:189; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 2-(5-cyanopyridin-3-yl)-N-(pyridin-3-yl)acetamide | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z4444621910 (Mpro-x2569) | PDB:5RGW | ||||
| Method | X-ray diffraction | Resolution | 1.43 Å | Mutation | No | [25] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVT |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .UGM or .UGM2 or .UGM3 or :3UGM;style chemicals stick;color identity;select .A:41 or .A:49 or .A:140 or .A:141 or .A:142 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:172 or .A:181 or .A:186 or .A:187 or .A:188 or .A:189; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-fluoro-N-[2-(pyridin-4-yl)ethyl]benzamide | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z1310876699 (Mpro-x0426) | PDB:5RGK | ||||
| Method | X-ray diffraction | Resolution | 1.43 Å | Mutation | No | [2] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVT |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .U0V or .U0V2 or .U0V3 or :3U0V;style chemicals stick;color identity;select .A:140 or .A:141 or .A:142 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:172; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: ethyl (4R)-4-[[(2S)-2-[[(2R)-2-amino-3-(4-fluorophenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pentanoate | Ligand Info | |||||
| Structure Description | SARS-CoV-2 Main Protease (Mpro) in Complex with Covalent Inhibitor SM143 | PDB:7MB1 | ||||
| Method | X-ray diffraction | Resolution | 1.43 Å | Mutation | No | [26] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVT |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .YVJ or .YVJ2 or .YVJ3 or :3YVJ;style chemicals stick;color identity;select .A:25 or .A:26 or .A:27 or .A:41 or .A:42 or .A:49 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:172 or .A:181 or .A:185 or .A:186 or .A:187 or .A:188 or .A:189 or .A:190 or .A:191 or .A:192; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
THR25
2.287
THR26
2.346
LEU27
2.653
HIS41
2.008
VAL42
4.948
MET49
4.323
PHE140
2.786
LEU141
2.759
ASN142
2.276
GLY143
2.546
SER144
2.389
CYS145
1.770
HIS163
1.922
HIS164
2.322
|
|||||
| Ligand Name: 5-(1,4-Oxazepan-4-YL)pyridine-2-carbonitrile | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z1348371854 | PDB:5RF6 | ||||
| Method | X-ray diffraction | Resolution | 1.45 Å | Mutation | No | [2] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVT |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NTG or .NTG2 or .NTG3 or :3NTG;style chemicals stick;color identity;select .A:25 or .A:27 or .A:41 or .A:42 or .A:44 or .A:45 or .A:46 or .A:49 or .A:145 or .A:164 or .A:165 or .A:166 or .A:189; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-[(4-cyanophenyl)methyl]morpholine-4-carboxamide | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z509756472 | PDB:5RFE | ||||
| Method | X-ray diffraction | Resolution | 1.46 Å | Mutation | No | [2] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVT |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .JGG or .JGG2 or .JGG3 or :3JGG;style chemicals stick;color identity;select .A:41 or .A:49 or .A:142 or .A:164 or .A:165 or .A:166 or .A:181 or .A:186 or .A:187 or .A:188 or .A:189; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (S)-climbazole | Ligand Info | |||||
| Structure Description | Structure of SARS-CoV-2 Main Protease bound to Climbazole | PDB:7AOL | ||||
| Method | X-ray diffraction | Resolution | 1.47 Å | Mutation | No | [3] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GLVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVTFQ |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .RQH or .RQH2 or .RQH3 or :3RQH;style chemicals stick;color identity;select .A:103 or .A:104 or .A:105 or .A:106 or .A:107 or .A:176 or .A:177 or .A:178 or .A:180; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 4-[2-(Phenylsulfanyl)ethyl]morpholine | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z2856434865 | PDB:5RED | ||||
| Method | X-ray diffraction | Resolution | 1.47 Å | Mutation | No | [2] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVT |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .JJG or .JJG2 or .JJG3 or :3JJG;style chemicals stick;color identity;select .A:83 or .A:103 or .A:104 or .A:105 or .A:176 or .A:177 or .A:178; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: (1s,3ar,6as)-2-[(2s)-2-({(2s)-2-Cyclohexyl-2-[(Pyrazin-2-Ylcarbonyl)amino]acetyl}amino)-3,3-Dimethylbutanoyl]-N-[(2r,3s)-1-(Cyclopropylamino)-2-Hydroxy-1-Oxohexan-3-Yl]octahydrocyclopenta[c]pyrrole-1-Carboxamide | Ligand Info | |||||
| Structure Description | SARS-CoV-2 Main Protease Co-Crystal Structure with Telaprevir Determined from Crystals Grown with 40 nL Acoustically Ejected Mpro Droplets at 1.48 A Resolution (Cryo-protected) | PDB:7K6D | ||||
| Method | X-ray diffraction | Resolution | 1.48 Å | Mutation | No | [21] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVTF |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .SV6 or .SV62 or .SV63 or :3SV6;style chemicals stick;color identity;select .A:25 or .A:26 or .A:27 or .A:41 or .A:49 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:185 or .A:186 or .A:187 or .A:188 or .A:189 or .A:190 or .A:191 or .A:192; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
THR25
3.979
THR26
3.209
LEU27
4.034
HIS41
2.494
MET49
3.332
LEU141
4.453
ASN142
3.673
GLY143
2.892
SER144
3.241
CYS145
1.779
HIS163
4.240
HIS164
3.020
|
|||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 1-[4-(Thiophene-2-carbonyl)piperazin-1-yl]ethan-1-one | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102306 | PDB:5RFV | ||||
| Method | X-ray diffraction | Resolution | 1.48 Å | Mutation | No | [2] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVT |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .T8J or .T8J2 or .T8J3 or :3T8J;style chemicals stick;color identity;select .A:25 or .A:27 or .A:41 or .A:44 or .A:45 or .A:46 or .A:49 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:189; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: benzotriazol-1-yl 1H-indole-5-carboxylate | Ligand Info | |||||
| Structure Description | The crystal structure of SARS-CoV-2 Main Protease with the formation of Cys145-1H-indole-5-carboxylate | PDB:7KYU | ||||
| Method | X-ray diffraction | Resolution | 1.48 Å | Mutation | No | [27] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSMLNP52 NYEDLLIRKS 62 NHNFLVQAGN72 VQLRVIGHSM82 QNCVLKLKVD92 TANPKTPKYK102 FVRIQPGQTF 112 SVLACYNGSP122 SGVYQCAMRP132 NFTIKGSFLN142 GSCGSVGFNI152 DYDCVSFCYM 162 HHMELPTGVH172 AGTDLEGNFY182 GPFVDRQTAQ192 AAGTDTTITV202 NVLAWLYAAV 212 INGDRWFLNR222 FTTTLNDFNL232 VAMKYNYEPL242 TQDHVDILGP252 LSAQTGIAVL 262 DMCASLKELL272 QNGMNGRTIL282 GSALLEDEFT292 PFDVVRQCSG302 VT |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .XC4 or .XC42 or .XC43 or :3XC4;style chemicals stick;color identity;select .A:27 or .A:39 or .A:41 or .A:145 or .A:146 or .A:163 or .A:164 or .A:165 or .A:186 or .A:187 or .A:188; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: ethyl[(1-methyl-1H-1,2,3-triazol-4-yl)methyl]amine | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z1271660837 | PDB:5RFB | ||||
| Method | X-ray diffraction | Resolution | 1.48 Å | Mutation | No | [2] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVT |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .K3S or .K3S2 or .K3S3 or :3K3S;style chemicals stick;color identity;select .A:63 or .A:78 or .A:79 or .A:80 or .A:81; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: N-(4-tert-butylphenyl)-N-[(1R)-2-(2-methoxyethylamino)-2-oxo-1-pyridin-3-ylethyl]propanamide | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition of computational designs of SARS-CoV-2 main protease covalent inhibitors -- Crystal Structure of SARS-CoV-2 main protease in complex with LON-WEI-adc59df6-26 (Mpro-x3115) | PDB:5RL2 | ||||
| Method | X-ray diffraction | Resolution | 1.48 Å | Mutation | No | [28] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVT |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .VEM or .VEM2 or .VEM3 or :3VEM;style chemicals stick;color identity;select .A:27 or .A:41 or .A:44 or .A:49 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:172 or .A:187 or .A:188 or .A:189; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU27
4.455
HIS41
3.424
CYS44
4.000
MET49
3.358
TYR54
3.908
PHE140
3.088
LEU141
3.601
ASN142
3.161
GLY143
3.141
SER144
3.665
CYS145
1.816
|
|||||
| Ligand Name: Pyrimidin-5-amine | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z1741970824 | PDB:5RF3 | ||||
| Method | X-ray diffraction | Resolution | 1.50 Å | Mutation | No | [2] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVT |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .T5V or .T5V2 or .T5V3 or :3T5V;style chemicals stick;color identity;select .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:172; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-(4-tert-butylphenyl)-N-[(1R)-2-(oxan-4-ylamino)-2-oxo-1-pyridin-3-ylethyl]propanamide | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition of computational designs of SARS-CoV-2 main protease covalent inhibitors -- Crystal Structure of SARS-CoV-2 main protease in complex with LON-WEI-adc59df6-39 (Mpro-x3117) | PDB:5RL3 | ||||
| Method | X-ray diffraction | Resolution | 1.51 Å | Mutation | No | [29] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVT |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .VEP or .VEP2 or .VEP3 or :3VEP;style chemicals stick;color identity;select .A:27 or .A:41 or .A:44 or .A:49 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:172 or .A:187 or .A:188 or .A:189; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU27
4.633
HIS41
3.486
CYS44
4.049
MET49
3.683
TYR54
4.003
PHE140
3.106
LEU141
3.574
ASN142
3.010
GLY143
3.300
SER144
3.682
CYS145
1.816
|
|||||
| Ligand Name: 1-methyl-N-{[(2S)-oxolan-2-yl]methyl}-1H-pyrazole-3-carboxamide | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z2643472210 | PDB:5RFA | ||||
| Method | X-ray diffraction | Resolution | 1.52 Å | Mutation | No | [2] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 S |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .JGY or .JGY2 or .JGY3 or :3JGY;style chemicals stick;color identity;select .A:6 or .A:7 or .A:8 or .A:127 or .A:295 or .A:298 or .A:299 or .A:301; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-(3-cyanophenyl)-N-(pyridin-3-yl)acetamide | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z1343543528 (Mpro-x2600) | PDB:5RGZ | ||||
| Method | X-ray diffraction | Resolution | 1.52 Å | Mutation | No | [30] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVT |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .UH1 or .UH12 or .UH13 or :3UH1;style chemicals stick;color identity;select .A:41 or .A:49 or .A:140 or .A:141 or .A:142 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:172 or .A:181 or .A:186 or .A:187 or .A:188 or .A:189; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 1-Azanylpropylideneazanium | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z1741969146 | PDB:5RF2 | ||||
| Method | X-ray diffraction | Resolution | 1.53 Å | Mutation | No | [2] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVT |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .HVB or .HVB2 or .HVB3 or :3HVB;style chemicals stick;color identity;select .A:25 or .A:41 or .A:42 or .A:44 or .A:45 or .A:46 or .A:49 or .A:145; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 1-[4-(5-Chlorothiophen-2-yl)sulfonylpiperazin-1-yl]ethanone | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102121 | PDB:5RFU | ||||
| Method | X-ray diffraction | Resolution | 1.53 Å | Mutation | No | [2] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVT |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .T8D or .T8D2 or .T8D3 or :3T8D;style chemicals stick;color identity;select .A:24 or .A:25 or .A:26 or .A:27 or .A:41 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:164; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-(4-tert-butylphenyl)-N-[(1R)-2-(methylamino)-2-oxo-1-pyridin-3-ylethyl]propanamide | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition of computational designs of SARS-CoV-2 main protease covalent inhibitors -- Crystal Structure of SARS-CoV-2 main protease in complex with LON-WEI-adc59df6-3 (Mpro-x3124) | PDB:5RL4 | ||||
| Method | X-ray diffraction | Resolution | 1.53 Å | Mutation | No | [31] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVT |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .VEV or .VEV2 or .VEV3 or :3VEV;style chemicals stick;color identity;select .A:27 or .A:41 or .A:44 or .A:49 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:172 or .A:187 or .A:188 or .A:189; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 1-(4-methylpiperazin-1-yl)-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethan-1-one | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z316425948_minor | PDB:5RF7 | ||||
| Method | X-ray diffraction | Resolution | 1.54 Å | Mutation | No | [2] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVT |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .T67 or .T672 or .T673 or :3T67;style chemicals stick;color identity;select .A:41 or .A:49 or .A:54 or .A:140 or .A:141 or .A:142 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:172 or .A:187 or .A:188 or .A:189; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: ethyl (4R)-4-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pentanoate | Ligand Info | |||||
| Structure Description | SARS-CoV-2 Main Protease (Mpro) in Complex with Covalent Inhibitor SM141 | PDB:7MB0 | ||||
| Method | X-ray diffraction | Resolution | 1.54 Å | Mutation | No | [32] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SG |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .YVG or .YVG2 or .YVG3 or :3YVG;style chemicals stick;color identity;select .A:24 or .A:25 or .A:26 or .A:27 or .A:41 or .A:42 or .A:49 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:172 or .A:181 or .A:185 or .A:186 or .A:187 or .A:188 or .A:189 or .A:190 or .A:192; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
THR24
4.902
THR25
2.284
THR26
2.182
LEU27
2.251
HIS41
2.724
VAL42
4.512
MET49
2.824
TYR54
4.357
PHE140
2.020
LEU141
2.513
ASN142
2.248
GLY143
2.680
SER144
2.409
CYS145
1.772
HIS163
1.947
|
|||||
| Ligand Name: (5S)-5-(cyclohexylmethyl)-3-(5-fluoropyridin-3-yl)imidazolidine-2,4-dione | Ligand Info | |||||
| Structure Description | Crystal Structure of SARS-CoV-2 main protease (Nsp5) in complex with compound 1 | PDB:7B2U | ||||
| Method | X-ray diffraction | Resolution | 1.55 Å | Mutation | No | [33] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVTF |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .SQ5 or .SQ52 or .SQ53 or :3SQ5;style chemicals stick;color identity;select .A:41 or .A:49 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:172 or .A:187 or .A:188 or .A:189; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 1-[4-(4-Methoxyphenyl)piperazin-1-yl]ethanone | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102254 | PDB:5RFX | ||||
| Method | X-ray diffraction | Resolution | 1.55 Å | Mutation | No | [2] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVT |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .T8P or .T8P2 or .T8P3 or :3T8P;style chemicals stick;color identity;select .A:25 or .A:26 or .A:27 or .A:41 or .A:46 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-(Benzotriazol-1-yl)-1-(4-methylpiperidin-1-yl)ethanone | Ligand Info | |||||
| Structure Description | Crystal Structure of SARS-CoV-2 main protease (Nsp5) in complex with compound 5 | PDB:7B2J | ||||
| Method | X-ray diffraction | Resolution | 1.55 Å | Mutation | No | [33] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVTF |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .SQ2 or .SQ22 or .SQ23 or :3SQ2;style chemicals stick;color identity;select .A:41 or .A:49 or .A:54 or .A:140 or .A:141 or .A:142 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:172 or .A:187 or .A:188 or .A:189; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 9-Fluoranyl-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepine | Ligand Info | |||||
| Structure Description | Structure of SARS-CoV-2 Main Protease bound to Isofloxythepin | PDB:7AY7 | ||||
| Method | X-ray diffraction | Resolution | 1.55 Å | Mutation | No | [3] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVTFQ |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .S8T or .S8T2 or .S8T3 or :3S8T;style chemicals stick;color identity;select .A:24 or .A:25 or .A:26 or .A:27 or .A:39 or .A:41 or .A:42 or .A:43 or .A:44 or .A:45 or .A:46 or .A:48 or .A:49 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:172 or .A:189; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
THR24
4.996
THR25
1.853
THR26
4.590
LEU27
2.340
PRO39
4.909
HIS41
1.871
VAL42
3.318
ILE43
4.785
CYS44
2.290
THR45
2.379
SER46
2.298
ASP48
4.491
MET49
2.355
|
|||||
| Ligand Name: Acetamide, N-[(1S)-1-(1-naphthalenyl)ethyl]- | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102275 | PDB:5REW | ||||
| Method | X-ray diffraction | Resolution | 1.55 Å | Mutation | No | [2] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVT |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .T4M or .T4M2 or .T4M3 or :3T4M;style chemicals stick;color identity;select .A:25 or .A:26 or .A:27 or .A:41 or .A:44 or .A:45 or .A:46 or .A:49 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 1-acetyl-N-(6-methoxypyridin-3-yl)piperidine-4-carboxamide | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with PG-COV-42 (Mpro-x2052) | PDB:5RHE | ||||
| Method | X-ray diffraction | Resolution | 1.56 Å | Mutation | No | [2] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVT |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .UPD or .UPD2 or .UPD3 or :3UPD;style chemicals stick;color identity;select .A:27 or .A:41 or .A:46 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:189; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 1-[4-(Methylsulfonyl)phenyl]piperazine | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with SF013 (Mpro-x2193) | PDB:5RHD | ||||
| Method | X-ray diffraction | Resolution | 1.57 Å | Mutation | No | [2] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVT |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .US7 or .US72 or .US73 or :3US7;style chemicals stick;color identity;select .A:25 or .A:27 or .A:41 or .A:42 or .A:44 or .A:45 or .A:46 or .A:49 or .A:145 or .A:164 or .A:165 or .A:166 or .A:189; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N'-cyclopropyl-N-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]urea | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z369936976 (Mpro-x0397) | PDB:5RGI | ||||
| Method | X-ray diffraction | Resolution | 1.57 Å | Mutation | No | [2] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVT |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .U0P or .U0P2 or .U0P3 or :3U0P;style chemicals stick;color identity;select .A:25 or .A:26 or .A:27 or .A:41 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:172; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (2S)-2-acetamido-N-prop-2-enylbutanediamide | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with NCL-00025412 | PDB:5RG3 | ||||
| Method | X-ray diffraction | Resolution | 1.58 Å | Mutation | No | [2] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVT |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .T9P or .T9P2 or .T9P3 or :3T9P;style chemicals stick;color identity;select .A:24 or .A:25 or .A:26 or .A:27 or .A:41 or .A:119 or .A:142 or .A:143 or .A:144 or .A:145; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 1-Phenyl-3-pyridin-3-ylurea | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z44592329 | PDB:5R83 | ||||
| Method | X-ray diffraction | Resolution | 1.58 Å | Mutation | No | [2] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVT |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .K0G or .K0G2 or .K0G3 or :3K0G;style chemicals stick;color identity;select .A:41 or .A:49 or .A:140 or .A:141 or .A:142 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:172 or .A:187 or .A:188 or .A:189; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 1-[(4S)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102432 | PDB:5RFT | ||||
| Method | X-ray diffraction | Resolution | 1.58 Å | Mutation | No | [2] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVT |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .T8A or .T8A2 or .T8A3 or :3T8A;style chemicals stick;color identity;select .A:25 or .A:27 or .A:41 or .A:44 or .A:45 or .A:46 or .A:49 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:187 or .A:188 or .A:189; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 1-{4-[(5-Chlorothiophen-2-yl)methyl]piperazin-1-yl}ethan-1-one | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102277 | PDB:5RFH | ||||
| Method | X-ray diffraction | Resolution | 1.58 Å | Mutation | No | [2] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVT |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .T6Y or .T6Y2 or .T6Y3 or :3T6Y;style chemicals stick;color identity;select .A:24 or .A:27 or .A:41 or .A:42 or .A:44 or .A:45 or .A:46 or .A:49 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-(4-methyl-3-{[4-(pyridin-3-yl)-1,3-thiazol-2-yl]amino}phenyl)-4-[(piperazin-1-yl)methyl]benzamide | Ligand Info | |||||
| Structure Description | The crystal structure of SARS-CoV-2 Main Protease in complex with demethylated analog of masitinib | PDB:7L5D | ||||
| Method | X-ray diffraction | Resolution | 1.58 Å | Mutation | No | [4] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 S |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .XNJ or .XNJ2 or .XNJ3 or :3XNJ;style chemicals stick;color identity;select .A:24 or .A:25 or .A:41 or .A:44 or .A:45 or .A:46 or .A:49 or .A:54 or .A:140 or .A:141 or .A:142 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:172 or .A:186 or .A:187 or .A:188; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
THR24
3.028
THR25
3.079
HIS41
3.441
CYS44
3.371
THR45
4.004
SER46
3.544
MET49
3.159
TYR54
4.481
PHE140
3.392
LEU141
3.526
ASN142
3.374
|
|||||
| Ligand Name: N-(4-tert-butylphenyl)-N-[(1R)-2-(ethylamino)-2-oxo-1-pyridin-3-ylethyl]propanamide | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition of computational designs of SARS-CoV-2 main protease covalent inhibitors -- Crystal Structure of SARS-CoV-2 main protease in complex with LON-WEI-adc59df6-30 (Mpro-x3359) | PDB:5RL5 | ||||
| Method | X-ray diffraction | Resolution | 1.58 Å | Mutation | No | [34] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVT |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .VEY or .VEY2 or .VEY3 or :3VEY;style chemicals stick;color identity;select .A:27 or .A:41 or .A:44 or .A:48 or .A:49 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:172 or .A:187 or .A:188 or .A:189; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-[2-(5-fluoro-1H-indol-3-yl)ethyl]acetamide | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z1220452176 | PDB:5R7Z | ||||
| Method | X-ray diffraction | Resolution | 1.59 Å | Mutation | No | [2] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVT |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .HWH or .HWH2 or .HWH3 or :3HWH;style chemicals stick;color identity;select .A:41 or .A:49 or .A:54 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:186 or .A:187 or .A:188 or .A:189 or .A:190 or .A:191 or .A:192; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-(benzotriazol-1-yl)-~{N}-ethyl-~{N}-(furan-3-ylmethyl)ethanamide | Ligand Info | |||||
| Structure Description | Crystal Structure of SARS-CoV-2 main protease (Nsp5) in complex with compound 8 | PDB:7B77 | ||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | No | [33] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVTF |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .T0W or .T0W2 or .T0W3 or :3T0W;style chemicals stick;color identity;select .A:41 or .A:49 or .A:54 or .A:140 or .A:141 or .A:142 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:172 or .A:187 or .A:188 or .A:189; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-Hexylcarbamic acid | Ligand Info | |||||
| Structure Description | The crystal structure of COVID-19 main protease in complex with carmofur | PDB:7BUY | ||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | No | [35] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVTFQ |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .JRY or .JRY2 or .JRY3 or :3JRY;style chemicals stick;color identity;select .A:27 or .A:41 or .A:49 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:164 or .A:165 or .A:186 or .A:187 or .A:188; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-[(1R)-2-(2-ethyl-6-methylanilino)-2-oxo-1-pyridin-3-ylethyl]-N-(6-propan-2-ylpyridin-3-yl)propanamide | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z4439011588 (Mpro-x2703) | PDB:5RH6 | ||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | No | [36] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVT |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .UHY or .UHY2 or .UHY3 or :3UHY;style chemicals stick;color identity;select .A:27 or .A:41 or .A:44 or .A:49 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:172 or .A:187 or .A:188 or .A:189; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU27
4.363
HIS41
3.419
CYS44
4.135
MET49
3.094
TYR54
4.396
PHE140
3.126
LEU141
3.405
ASN142
3.128
GLY143
3.041
SER144
3.617
CYS145
1.802
|
|||||
| Ligand Name: N-[3-(thiomorpholine-4-carbonyl)phenyl]acetamide | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0103072 | PDB:5REV | ||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | No | [2] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVT |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .T4J or .T4J2 or .T4J3 or :3T4J;style chemicals stick;color identity;select .A:24 or .A:25 or .A:26 or .A:27 or .A:41 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:164; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-Hydroxypyridine | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z1741982125 | PDB:5RF4 | ||||
| Method | X-ray diffraction | Resolution | 1.61 Å | Mutation | No | [2] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVT |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .T5Y or .T5Y2 or .T5Y3 or :3T5Y;style chemicals stick;color identity;select .A:33 or .A:94 or .A:95 or .A:96 or .A:98; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: Methyl 3-(Methylsulfonylamino)benzoate | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z24758179 | PDB:5REF | ||||
| Method | X-ray diffraction | Resolution | 1.61 Å | Mutation | No | [2] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVT |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .6SU or .6SU2 or .6SU3 or :36SU;style chemicals stick;color identity;select .A:110 or .A:249 or .A:252 or .A:292 or .A:293 or .A:294 or .A:295 or .A:297; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 1-[4-[(3-Methylphenyl)methyl]piperazin-1-yl]ethanone | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102340 | PDB:5REL | ||||
| Method | X-ray diffraction | Resolution | 1.62 Å | Mutation | No | [2] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVT |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .T2G or .T2G2 or .T2G3 or :3T2G;style chemicals stick;color identity;select .A:27 or .A:41 or .A:49 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:187 or .A:188 or .A:189; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (1R,2S,5S)-N-[(1S,2S)-1-(1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-(4-methoxy-1H-indole-2-carbonyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide | Ligand Info | |||||
| Structure Description | Structure of SARS-CoV-2 main protease in complex with a covalent inhibitor | PDB:7RFR | ||||
| Method | X-ray diffraction | Resolution | 1.63 Å | Mutation | No | [37] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 S |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4W8 or .4W82 or .4W83 or :34W8;style chemicals stick;color identity;select .A:25 or .A:27 or .A:41 or .A:42 or .A:44 or .A:46 or .A:49 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:172 or .A:186 or .A:187 or .A:188 or .A:189 or .A:190 or .A:191; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
THR25
3.525
LEU27
4.179
HIS41
2.934
VAL42
4.661
CYS44
3.856
SER46
4.214
MET49
3.551
TYR54
4.233
PHE140
3.353
LEU141
3.783
ASN142
3.521
GLY143
3.542
SER144
3.431
CYS145
1.913
|
|||||
| Ligand Name: (2R,3R)-2-acetamido-3-hydroxy-N-prop-2-enylbutanamide | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with NCL-00025058 | PDB:5RG2 | ||||
| Method | X-ray diffraction | Resolution | 1.63 Å | Mutation | No | [2] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVT |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .T9M or .T9M2 or .T9M3 or :3T9M;style chemicals stick;color identity;select .A:24 or .A:25 or .A:26 or .A:27 or .A:41 or .A:119 or .A:142 or .A:143 or .A:144 or .A:145; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 1-Propanone, 2-methyl-1-(4-methylphenyl)- | Ligand Info | |||||
| Structure Description | Structure of SARS-CoV-2 Main Protease bound to 2,4'-Dimethylpropiophenone. | PDB:7ADW | ||||
| Method | X-ray diffraction | Resolution | 1.63 Å | Mutation | No | [3] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVTF |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .R7Q or .R7Q2 or .R7Q3 or :3R7Q;style chemicals stick;color identity;select .A:41 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:172; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-[3-(3,5-dichlorophenyl)-2-oxo[2H-[1,3'-bipyridine]]-5-yl]benzonitrile | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF THE SARS-COV-2 (2019-NCOV) MAIN PROTEASE IN COMPLEX WITH COMPOUND 4 | PDB:7L10 | ||||
| Method | X-ray diffraction | Resolution | 1.63 Å | Mutation | No | [38] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSMLNP52 NYEDLLIRKS 62 NHNFLVQAGN72 VQLRVIGHSM82 QNCVLKLKVD92 TANPKTPKYK102 FVRIQPGQTF 112 SVLACYNGSP122 SGVYQCAMRP132 NFTIKGSFLN142 GSCGSVGFNI152 DYDCVSFCYM 162 HHMELPTGVH172 AGTDLEGNFY182 GPFVDRQTAQ192 AAGTDTTITV202 NVLAWLYAAV 212 INGDRWFLNR222 FTTTLNDFNL232 VAMKYNYEPL242 TQDHVDILGP252 LSAQTGIAVL 262 DMCASLKELL272 QNGMNGRTIL282 GSALLEDEFT292 PFDVVRQCSG302 VTF |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .XEY or .XEY2 or .XEY3 or :3XEY;style chemicals stick;color identity;select .A:25 or .A:26 or .A:27 or .A:41 or .A:49 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:172 or .A:187 or .A:188 or .A:189; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: Azepan-1-yl(1,3-benzodioxol-5-yl)methanone | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z31432226 | PDB:5REA | ||||
| Method | X-ray diffraction | Resolution | 1.63 Å | Mutation | No | [2] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVT |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .JGP or .JGP2 or .JGP3 or :3JGP;style chemicals stick;color identity;select .A:276 or .A:277 or .A:278 or .A:279; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: Cbz-Val-Leu(4,5-dehydro)-Ala((S)-2-oxopyrrolidin-3-yl)-ol | Ligand Info | |||||
| Structure Description | Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI12 | PDB:7RVN | ||||
| Method | X-ray diffraction | Resolution | 1.63 Å | Mutation | No | [39] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQAMR131 PNFTIKGSFL141 NGSCGSVGFN151 IDYDCVSFCY 161 MHHMELPTGV171 HAGTDLEGNF181 YGPFVDRQTA191 QAAGTDTTIT201 VNVLAWLYAA 211 VINGDRWFLN221 RFTTTLNDFN231 LVAMKYNYEP241 LTQDHVDILG251 PLSAQTGIAV 261 LDMCASLKEL271 LQNGMNGRTI281 LGSALLEDEF291 TPFDVVRQSG302 VTFQ |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7VB or .7VB2 or .7VB3 or :37VB;style chemicals stick;color identity;select .A:41 or .A:49 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:172 or .A:187 or .A:188 or .A:189 or .A:190 or .A:191 or .A:192; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS41
3.192
MET49
4.680
TYR54
4.344
PHE140
3.459
LEU141
4.023
ASN142
3.528
GLY143
3.147
SER144
3.378
CYS145
1.807
HIS163
2.647
HIS164
3.035
|
|||||
| Ligand Name: 1-acetyl-N-(2-hydroxyphenyl)piperidine-4-carboxamide | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102389 | PDB:5RFL | ||||
| Method | X-ray diffraction | Resolution | 1.64 Å | Mutation | No | [2] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVT |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .T7G or .T7G2 or .T7G3 or :3T7G;style chemicals stick;color identity;select .A:25 or .A:26 or .A:27 or .A:41 or .A:46 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:189; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (1-Pyridin-2-yl-cyclopentyl)-methanol | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with POB0073 | PDB:5RF0 | ||||
| Method | X-ray diffraction | Resolution | 1.65 Å | Mutation | No | [2] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVT |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .T5D or .T5D2 or .T5D3 or :3T5D;style chemicals stick;color identity;select .A:136 or .A:137 or .A:138 or .A:170 or .A:171 or .A:172; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 1-[4-(2-Fluorophenyl)sulfonylpiperazin-1-yl]ethanone | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102281 | PDB:5RES | ||||
| Method | X-ray diffraction | Resolution | 1.65 Å | Mutation | No | [2] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVT |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .T3V or .T3V2 or .T3V3 or :3T3V;style chemicals stick;color identity;select .A:24 or .A:25 or .A:26 or .A:27 or .A:41 or .A:46 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:164; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: 2-(1H-benzo[d][1,2,3]triazol-1-yl)-1-(4-methylenepiperidin-1-yl)ethan-1-one | Ligand Info | |||||
| Structure Description | Crystal Structure of SARS-CoV-2 main protease (Nsp5) in complex with compound 6 | PDB:7B5Z | ||||
| Method | X-ray diffraction | Resolution | 1.65 Å | Mutation | No | [33] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVTF |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .SYH or .SYH2 or .SYH3 or :3SYH;style chemicals stick;color identity;select .A:41 or .A:49 or .A:52 or .A:54 or .A:140 or .A:141 or .A:142 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:172 or .A:187 or .A:188 or .A:189; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: Cbz-Thr(tBu)-Phe-Ala((S)-2-oxopyrrolidin-3-yl)-ol | Ligand Info | |||||
| Structure Description | Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI7 | PDB:7JQ4 | ||||
| Method | X-ray diffraction | Resolution | 1.65 Å | Mutation | No | [6] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQAMR131 PNFTIKGSFL141 NGSCGSVGFN151 IDYDCVSFCY 161 MHHMELPTGV171 HAGTDLEGNF181 YGPFVDRQTA191 QAAGTDTTIT201 VNVLAWLYAA 211 VINGDRWFLN221 RFTTTLNDFN231 LVAMKYNYEP241 LTQDHVDILG251 PLSAQTGIAV 261 LDMCASLKEL271 LQNGMNGRTI281 LGSALLEDEF291 TPFDVVRQSG302 VTFQ |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .XM2 or .XM22 or .XM23 or :3XM2;style chemicals stick;color identity;select .A:27 or .A:41 or .A:44 or .A:49 or .A:52 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:172 or .A:187 or .A:188 or .A:189 or .A:190 or .A:191 or .A:192; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU27
4.913
HIS41
3.701
CYS44
4.440
MET49
3.085
PRO52
4.921
TYR54
3.455
PHE140
2.974
LEU141
3.741
ASN142
3.040
GLY143
3.052
SER144
3.262
CYS145
1.777
HIS163
2.521
|
|||||
| Ligand Name: Cbz-Val-Leu-Ala((S)-2-oxopyrrolidin-3-yl)-ol | Ligand Info | |||||
| Structure Description | Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI3 | PDB:7JQ0 | ||||
| Method | X-ray diffraction | Resolution | 1.65 Å | Mutation | No | [6] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQAMR131 PNFTIKGSFL141 NGSCGSVGFN151 IDYDCVSFCY 161 MHHMELPTGV171 HAGTDLEGNF181 YGPFVDRQTA191 QAAGTDTTIT201 VNVLAWLYAA 211 VINGDRWFLN221 RFTTTLNDFN231 LVAMKYNYEP241 LTQDHVDILG251 PLSAQTGIAV 261 LDMCASLKEL271 LQNGMNGRTI281 LGSALLEDEF291 TPFDVVRQSG302 VTFQ |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .VHV or .VHV2 or .VHV3 or :3VHV;style chemicals stick;color identity;select .A:41 or .A:49 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:172 or .A:187 or .A:188 or .A:189 or .A:190 or .A:191 or .A:192; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS41
3.595
MET49
3.587
TYR54
3.963
PHE140
3.329
LEU141
3.946
ASN142
3.226
GLY143
3.502
SER144
3.480
CYS145
1.804
HIS163
2.685
HIS164
2.974
|
|||||
| Ligand Name: Cbz-Val-Leu-D-Ala((S)-2-oxopyrrolidin-3-yl)-ol | Ligand Info | |||||
| Structure Description | Crystal structure of Mpro with inhibitor r1 | PDB:7JP0 | ||||
| Method | X-ray diffraction | Resolution | 1.65 Å | Mutation | No | [40] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQAMR131 PNFTIKGSFL141 NGSCGSVGFN151 IDYDCVSFCY 161 MHHMELPTGV171 HAGTDLEGNF181 YGPFVDRQTA191 QAAGTDTTIT201 VNVLAWLYAA 211 VINGDRWFLN221 RFTTTLNDFN231 LVAMKYNYEP241 LTQDHVDILG251 PLSAQTGIAV 261 LDMCASLKEL271 LQNGMNGRTI281 LGSALLEDEF291 TPFDVVRQSG302 VTFQ |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .VJA or .VJA2 or .VJA3 or :3VJA;style chemicals stick;color identity;select .A:41 or .A:49 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:172 or .A:187 or .A:188 or .A:189 or .A:190 or .A:191 or .A:192; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS41
3.538
MET49
3.662
TYR54
3.929
PHE140
3.242
LEU141
3.712
ASN142
3.076
GLY143
3.635
SER144
4.099
CYS145
1.811
HIS163
2.666
HIS164
3.236
|
|||||
| Ligand Name: Cbz-Val-Phe-Ala((S)-2-oxopyrrolidin-3-yl)-ol | Ligand Info | |||||
| Structure Description | Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI4 | PDB:7JQ1 | ||||
| Method | X-ray diffraction | Resolution | 1.65 Å | Mutation | No | [6] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQAMR131 PNFTIKGSFL141 NGSCGSVGFN151 IDYDCVSFCY 161 MHHMELPTGV171 HAGTDLEGNF181 YGPFVDRQTA191 QAAGTDTTIT201 VNVLAWLYAA 211 VINGDRWFLN221 RFTTTLNDFN231 LVAMKYNYEP241 LTQDHVDILG251 PLSAQTGIAV 261 LDMCASLKEL271 LQNGMNGRTI281 LGSALLEDEF291 TPFDVVRQSG302 VTFQ |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .VHJ or .VHJ2 or .VHJ3 or :3VHJ;style chemicals stick;color identity;select .A:41 or .A:44 or .A:49 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:172 or .A:187 or .A:188 or .A:189 or .A:190 or .A:191 or .A:192; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS41
3.639
CYS44
4.596
MET49
3.204
TYR54
3.464
PHE140
3.021
LEU141
3.518
ASN142
2.802
GLY143
2.875
SER144
3.417
CYS145
1.843
HIS163
2.662
HIS164
3.350
|
|||||
| Ligand Name: Indole chloropyridinyl-ester derived, 2 | Ligand Info | |||||
| Structure Description | X-ray Structure of SARS-CoV-2 main protease covalently modified by compound GRL-017-20 | PDB:7RBZ | ||||
| Method | X-ray diffraction | Resolution | 1.65 Å | Mutation | No | [41] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVTF |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4IJ or .4IJ2 or .4IJ3 or :34IJ;style chemicals stick;color identity;select .A:27 or .A:39 or .A:41 or .A:49 or .A:54 or .A:145 or .A:146 or .A:163 or .A:164 or .A:165 or .A:181 or .A:187 or .A:188 or .A:189; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: Indole chloropyridinyl-ester derived, 9d | Ligand Info | |||||
| Structure Description | X-ray Structure of SARS-CoV-2 main protease covalently modified by compound GRL-091-20 | PDB:7RC0 | ||||
| Method | X-ray diffraction | Resolution | 1.65 Å | Mutation | No | [41] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVTF |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4I9 or .4I92 or .4I93 or :34I9;style chemicals stick;color identity;select .A:27 or .A:39 or .A:41 or .A:145 or .A:146 or .A:163 or .A:164 or .A:165 or .A:187; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: Methanesulfonamide, N-(2-phenylethyl)- | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal Structure of COVID-19 main protease in complex with Z45617795 | PDB:5R7Y | ||||
| Method | X-ray diffraction | Resolution | 1.65 Å | Mutation | No | [2] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVT |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .JFM or .JFM2 or .JFM3 or :3JFM;style chemicals stick;color identity;select .A:25 or .A:41 or .A:44 or .A:45 or .A:46 or .A:49 or .A:145 or .A:164 or .A:165 or .A:187 or .A:188 or .A:189; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-(4-tert-butylphenyl)-N-[(1R)-2-(3-methoxypropylamino)-2-oxo-1-pyridin-3-ylethyl]propanamide | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition of computational designs of SARS-CoV-2 main protease covalent inhibitors -- Crystal Structure of SARS-CoV-2 main protease in complex with LON-WEI-adc59df6-27 (Mpro-x3113) | PDB:5RL1 | ||||
| Method | X-ray diffraction | Resolution | 1.65 Å | Mutation | No | [42] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVT |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .VEJ or .VEJ2 or .VEJ3 or :3VEJ;style chemicals stick;color identity;select .A:27 or .A:41 or .A:44 or .A:49 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:172 or .A:187 or .A:188 or .A:189 or .A:190 or .A:192; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU27
4.270
HIS41
2.651
CYS44
3.933
MET49
3.463
TYR54
3.544
PHE140
3.145
LEU141
3.636
ASN142
2.928
GLY143
3.313
SER144
3.884
CYS145
1.820
HIS163
2.813
|
|||||
| Ligand Name: Nalpha-acetyl-N-(3-bromoprop-2-yn-1-yl)-L-tyrosinamide | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with NCL-00024905 | PDB:5RG1 | ||||
| Method | X-ray diffraction | Resolution | 1.65 Å | Mutation | No | [2] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVT |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .T9J or .T9J2 or .T9J3 or :3T9J;style chemicals stick;color identity;select .A:41 or .A:49 or .A:54 or .A:140 or .A:141 or .A:142 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:172 or .A:187 or .A:188 or .A:189; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: Bound form; nirmatrelvir | Ligand Info | |||||
| Structure Description | Crystal Structure of SARS-CoV-2 Main protease G143S mutant in complex with Nirmatrelvir | PDB:8DZ9 | ||||
| Method | X-ray diffraction | Resolution | 1.66 Å | Mutation | Yes | [43] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNSSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SG |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4WI or .4WI2 or .4WI3 or :34WI;style chemicals stick;color identity;select .A:26 or .A:27 or .A:41 or .A:44 or .A:49 or .A:52 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:172 or .A:181 or .A:186 or .A:187 or .A:188 or .A:189 or .A:190 or .A:191 or .A:192; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
THR26
4.878
LEU27
3.535
HIS41
2.482
CYS44
4.048
MET49
2.977
PRO52
4.533
TYR54
3.664
PHE140
2.469
LEU141
2.523
ASN142
2.369
SER143
2.514
SER144
2.845
CYS145
2.328
HIS163
1.788
|
|||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: N-(4-tert-butylphenyl)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-1H-imidazole-4-carboxamide | Ligand Info | |||||
| Structure Description | Crystal structure of X77 bound to the main protease (3CLpro/Mpro) of SARS-CoV-2 in spacegroup P2(1)2(1)2(1). | PDB:7PHZ | ||||
| Method | X-ray diffraction | Resolution | 1.66 Å | Mutation | No | [44] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVTFQ |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .X77 or .X772 or .X773 or :3X77;style chemicals stick;color identity;select .A:25 or .A:26 or .A:27 or .A:41 or .A:44 or .A:49 or .A:52 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:172 or .A:186 or .A:187 or .A:188 or .A:189 or .A:190 or .A:192; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
THR25
2.899
THR26
2.564
LEU27
2.854
HIS41
2.601
CYS44
2.236
MET49
2.602
PRO52
4.448
TYR54
3.367
PHE140
2.259
LEU141
2.961
ASN142
2.352
GLY143
2.048
SER144
3.003
CYS145
2.656
|
|||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: (2S)-N-(4-carbamoylphenyl)oxolane-2-carboxamide | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z1545313172 | PDB:5REG | ||||
| Method | X-ray diffraction | Resolution | 1.67 Å | Mutation | No | [2] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVT |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .LWA or .LWA2 or .LWA3 or :3LWA;style chemicals stick;color identity;select .A:105 or .A:106 or .A:107 or .A:108 or .A:134 or .A:181 or .A:182 or .A:183 or .A:184; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 1-(Thiophen-3-ylmethyl)piperidin-4-ol | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z2856434899 | PDB:5REB | ||||
| Method | X-ray diffraction | Resolution | 1.68 Å | Mutation | No | [2] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVT |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .T0Y or .T0Y2 or .T0Y3 or :3T0Y;style chemicals stick;color identity;select .A:25 or .A:41 or .A:44 or .A:45 or .A:46 or .A:49 or .A:164 or .A:165 or .A:187 or .A:188 or .A:189; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 1-[4-[(3-Chlorophenyl)methyl]piperazin-1-yl]ethanone | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102269 | PDB:5RET | ||||
| Method | X-ray diffraction | Resolution | 1.68 Å | Mutation | No | [2] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVT |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .T47 or .T472 or .T473 or :3T47;style chemicals stick;color identity;select .A:27 or .A:41 or .A:49 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:181 or .A:186 or .A:187 or .A:188 or .A:189; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-(2-chloropyridin-3-yl)acetamide | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102274 | PDB:5RFZ | ||||
| Method | X-ray diffraction | Resolution | 1.68 Å | Mutation | No | [2] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVT |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .T8V or .T8V2 or .T8V3 or :3T8V;style chemicals stick;color identity;select .A:25 or .A:26 or .A:27 or .A:41 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-[(Benzyloxy)carbonyl]-L-Leucyl-N-[(2s)-1-Hydroxy-4-Methylpentan-2-Yl]-L-Leucinamide | Ligand Info | |||||
| Structure Description | Crystal structure of MG-132 covalently bound to the main protease (3CLpro/Mpro) of SARS-CoV-2. | PDB:7BE7 | ||||
| Method | X-ray diffraction | Resolution | 1.68 Å | Mutation | No | [45] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SG |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ALD or .ALD2 or .ALD3 or :3ALD;style chemicals stick;color identity;select .A:26 or .A:27 or .A:41 or .A:44 or .A:49 or .A:50 or .A:52 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:172 or .A:181 or .A:186 or .A:187 or .A:188 or .A:189 or .A:190 or .A:191 or .A:192 or .A:193; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
THR26
4.988
LEU27
3.782
HIS41
2.168
CYS44
4.468
MET49
3.093
LEU50
4.927
PRO52
4.680
TYR54
3.393
PHE140
2.752
LEU141
3.246
ASN142
2.439
GLY143
2.237
SER144
2.496
CYS145
1.782
HIS163
2.812
|
|||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: (2R)-2-(3-chlorophenyl)-N-(4-methylpyridin-3-yl)propanamide | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z1264525706 (Mpro-x2649) | PDB:5RH3 | ||||
| Method | X-ray diffraction | Resolution | 1.69 Å | Mutation | No | [46] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVT |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .UHA or .UHA2 or .UHA3 or :3UHA;style chemicals stick;color identity;select .A:41 or .A:49 or .A:54 or .A:140 or .A:141 or .A:142 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:172 or .A:181 or .A:187 or .A:188 or .A:189; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 1-Acetyl-4-[(2,5-dimethylphenyl)sulfonyl]piperazine | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102353 | PDB:5RFI | ||||
| Method | X-ray diffraction | Resolution | 1.69 Å | Mutation | No | [2] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVT |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .T71 or .T712 or .T713 or :3T71;style chemicals stick;color identity;select .A:24 or .A:25 or .A:27 or .A:41 or .A:44 or .A:45 or .A:46 or .A:49 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:189; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-(3-cyanophenyl)-N-(4-methylpyridin-3-yl)acetamide | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z1344037997 (Mpro-x2572) | PDB:5RGX | ||||
| Method | X-ray diffraction | Resolution | 1.69 Å | Mutation | No | [47] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVT |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .UGP or .UGP2 or .UGP3 or :3UGP;style chemicals stick;color identity;select .A:41 or .A:49 or .A:140 or .A:141 or .A:142 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:172 or .A:181 or .A:186 or .A:187 or .A:188 or .A:189; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-(4-Acetylpiperazin-1-yl)sulfonylbenzonitrile | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102395 | PDB:5REU | ||||
| Method | X-ray diffraction | Resolution | 1.69 Å | Mutation | No | [2] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVT |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .T4D or .T4D2 or .T4D3 or :3T4D;style chemicals stick;color identity;select .A:25 or .A:26 or .A:27 or .A:41 or .A:44 or .A:45 or .A:46 or .A:49 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:189; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: ethyl 3-[[(2R)-2-(4-tert-butyl-N-propanoylanilino)-2-pyridin-3-ylacetyl]amino]propanoate | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition of computational designs of SARS-CoV-2 main protease covalent inhibitors -- Crystal Structure of SARS-CoV-2 main protease in complex with LON-WEI-adc59df6-2 (Mpro-x3110) | PDB:5RL0 | ||||
| Method | X-ray diffraction | Resolution | 1.69 Å | Mutation | No | [48] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVT |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .VEG or .VEG2 or .VEG3 or :3VEG;style chemicals stick;color identity;select .A:27 or .A:41 or .A:44 or .A:49 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:172 or .A:187 or .A:188 or .A:189 or .A:190 or .A:192; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU27
4.144
HIS41
2.806
CYS44
4.051
MET49
3.833
TYR54
3.852
PHE140
3.147
LEU141
3.587
ASN142
3.149
GLY143
3.323
SER144
3.840
CYS145
1.628
HIS163
2.805
|
|||||
| Ligand Name: 1-[4-(Thiophen-3-ylmethyl)piperazin-1-yl]ethanone | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102739 | PDB:5RFS | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [2] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVT |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .T84 or .T842 or .T843 or :3T84;style chemicals stick;color identity;select .A:41 or .A:49 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:187 or .A:188 or .A:189; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 4-[(1R,2S)-2-(4-benzylpiperidin-1-yl)-1-hydroxypropyl]phenol | Ligand Info | |||||
| Structure Description | Structure of SARS-CoV-2 Main Protease bound to Ifenprodil | PDB:7AQI | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [3] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVTFQ |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .QEL or .QEL2 or .QEL3 or :3QEL;style chemicals stick;color identity;select .A:213 or .A:252 or .A:253 or .A:256 or .A:297 or .A:300 or .A:301; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 5-Fluoro-1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-1,2,3,6-tetrahydropyridine | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z1619978933 (Mpro-x0395) | PDB:5RGH | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [2] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVT |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .U0M or .U0M2 or .U0M3 or :3U0M;style chemicals stick;color identity;select .A:25 or .A:41 or .A:44 or .A:45 or .A:46 or .A:49 or .A:145 or .A:164 or .A:165 or .A:166 or .A:187 or .A:188 or .A:189; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: Adrafinil, (R)- | Ligand Info | |||||
| Structure Description | Structure of SARS-CoV-2 Main Protease bound to Adrafinil. | PDB:7ANS | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [3] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVTFQ |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .RNW or .RNW2 or .RNW3 or :3RNW;style chemicals stick;color identity;select .A:25 or .A:26 or .A:27 or .A:41 or .A:42 or .A:44 or .A:45 or .A:46 or .A:49 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:164 or .A:165 or .A:166 or .A:181 or .A:186 or .A:187 or .A:188 or .A:189 or .A:190 or .A:192; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
THR25
3.277
THR26
4.180
LEU27
3.348
HIS41
2.256
VAL42
4.088
CYS44
2.474
THR45
3.406
SER46
2.411
MET49
2.523
LEU141
4.242
ASN142
2.994
GLY143
1.790
|
|||||
| Ligand Name: ethyl (4R)-4-[[(2S)-2-[[(2R)-2-amino-3-(4-fluorophenyl)propanoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pentanoate | Ligand Info | |||||
| Structure Description | SARS-CoV-2 Main Protease (Mpro) in Complex with Covalent Inhibitor SM139 | PDB:7MAZ | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [49] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVTF |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .YVD or .YVD2 or .YVD3 or :3YVD;style chemicals stick;color identity;select .A:25 or .A:26 or .A:27 or .A:41 or .A:49 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:172 or .A:181 or .A:185 or .A:186 or .A:187 or .A:188 or .A:189 or .A:190 or .A:191 or .A:192; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
THR25
2.359
THR26
2.647
LEU27
2.906
HIS41
2.433
MET49
3.555
TYR54
4.784
PHE140
2.381
LEU141
2.859
ASN142
2.241
GLY143
2.835
SER144
2.515
CYS145
2.075
HIS163
2.309
HIS164
2.406
|
|||||
| Ligand Name: Ipidacrine | Ligand Info | |||||
| Structure Description | Structure of SARS-CoV-2 Main Protease bound to Ipidacrine. | PDB:7AF0 | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [3] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVTFQ |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .R9W or .R9W2 or .R9W3 or :3R9W;style chemicals stick;color identity;select .A:273 or .A:274 or .A:275; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: Unk-Gly(tBu)-Ala(tBu)-Ala((S)-2-oxopyrrolidin-3-yl)-ol | Ligand Info | |||||
| Structure Description | Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI38 | PDB:7S74 | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [50] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICNPNYED56 LLIRKSNHNF 66 LVQAGNVQLR76 VIGHSMQNCV86 LKLKVDTANP96 KTPKYKFVRI106 QPGQTFSVLA 116 CYNGSPSGVY126 QCAMRPNFTI136 KGSFLNGSCG146 SVGFNIDYDC156 VSFCYMHHME 166 LPTGVHAGTD176 LAGNFYGPFV186 DRQTAQAAGT196 DTTITVNVLA206 WLYAAVINGD 216 RWFLNRFTTT226 LNDFNLVAMK236 YNYEPLTQDH246 VDILGPLSAQ256 TGIAVLDMCA 266 SLKELLQNGM276 NGRTILGSAL286 LEDEFTPFDV296 VRQCSGVTFQ306 |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .I68 or .I682 or .I683 or :3I68;style chemicals stick;color identity;select .A:27 or .A:41 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:172 or .A:187 or .A:188 or .A:189 or .A:190 or .A:191 or .A:192; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU27
4.950
HIS41
3.645
TYR54
4.374
PHE140
3.376
LEU141
3.848
ASN142
3.586
GLY143
3.400
SER144
3.378
CYS145
1.818
HIS163
2.542
HIS164
2.899
|
|||||
| Ligand Name: 1-[4-[(5-Bromothiophen-2-yl)methyl]piperazin-1-yl]ethanone | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102169 | PDB:5RFR | ||||
| Method | X-ray diffraction | Resolution | 1.71 Å | Mutation | No | [2] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVT |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .T81 or .T812 or .T813 or :3T81;style chemicals stick;color identity;select .A:25 or .A:41 or .A:42 or .A:44 or .A:45 or .A:46 or .A:49 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-(5-tert-butyl-1H-pyrazol-3-yl)-N-[(1R)-2-[(2-ethyl-6-methylphenyl)amino]-2-oxo-1-(pyridin-3-yl)ethyl]propanamide | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z4439011584 (Mpro-x2705) | PDB:5RH7 | ||||
| Method | X-ray diffraction | Resolution | 1.71 Å | Mutation | No | [51] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVT |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .UJ1 or .UJ12 or .UJ13 or :3UJ1;style chemicals stick;color identity;select .A:27 or .A:41 or .A:49 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:172 or .A:187 or .A:188 or .A:189; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: (R)-(4-benzylmorpholin-2-yl)methanol | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z1259086950 (Mpro-x1163) | PDB:5RGS | ||||
| Method | X-ray diffraction | Resolution | 1.72 Å | Mutation | No | [2] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVT |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .S7V or .S7V2 or .S7V3 or :3S7V;style chemicals stick;color identity;select .A:132 or .A:133 or .A:196 or .A:198 or .A:235 or .A:238 or .A:239 or .A:240 or .A:241; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 1-[4-(Thiophene-2-sulfonyl)-piperazin-1-yl]-ethanone | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102241 | PDB:5REJ | ||||
| Method | X-ray diffraction | Resolution | 1.72 Å | Mutation | No | [2] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVT |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .T1V or .T1V2 or .T1V3 or :3T1V;style chemicals stick;color identity;select .A:24 or .A:25 or .A:26 or .A:27 or .A:41 or .A:46 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:164; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-(4-Methylphenoxy)-1-(4-methylpiperazin-4-ium-1-yl)ethanone | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z2856434836 | PDB:5RE9 | ||||
| Method | X-ray diffraction | Resolution | 1.72 Å | Mutation | No | [2] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVT |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .LPZ or .LPZ2 or .LPZ3 or :3LPZ;style chemicals stick;color identity;select .A:41 or .A:49 or .A:54 or .A:164 or .A:165 or .A:187 or .A:188 or .A:189; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-(5-tert-butyl-1,2-oxazol-3-yl)-N-[(1R)-2-[(4-methoxy-2-methylphenyl)amino]-2-oxo-1-(pyridin-3-yl)ethyl]propanamide | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z4439011520 (Mpro-x2694) | PDB:5RH5 | ||||
| Method | X-ray diffraction | Resolution | 1.72 Å | Mutation | No | [52] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVT |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .UHV or .UHV2 or .UHV3 or :3UHV;style chemicals stick;color identity;select .A:27 or .A:41 or .A:49 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:172 or .A:187 or .A:188 or .A:189 or .A:190; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU27
4.628
HIS41
3.217
MET49
2.921
TYR54
4.253
PHE140
3.083
LEU141
3.524
ASN142
3.046
GLY143
3.439
SER144
3.799
CYS145
1.775
HIS163
2.746
|
|||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Piperazine, 1,4-diacetyl- | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102535 | PDB:5RG0 | ||||
| Method | X-ray diffraction | Resolution | 1.72 Å | Mutation | No | [2] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVT |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .T8Y or .T8Y2 or .T8Y3 or :3T8Y;style chemicals stick;color identity;select .A:24 or .A:25 or .A:26 or .A:27 or .A:41 or .A:44 or .A:45 or .A:46 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:164; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-[(1H-benzimidazol-2-ylamino)methyl]phenol | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z1587220559 | PDB:5REC | ||||
| Method | X-ray diffraction | Resolution | 1.73 Å | Mutation | No | [2] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVT |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .T1J or .T1J2 or .T1J3 or :3T1J;style chemicals stick;color identity;select .A:196 or .A:198 or .A:235 or .A:238 or .A:239 or .A:240 or .A:241; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 3-Iodo-1H-indazole-7-carbaldehyde | Ligand Info | |||||
| Structure Description | Crystal structure of the SARS-CoV-2 main protease in complex with INZ-1 | PDB:7CX9 | ||||
| Method | X-ray diffraction | Resolution | 1.73 Å | Mutation | No | [53] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICNPNYED56 LLIRKSNHNF 66 LVQAGNVQLR76 VIGHSMQNCV86 LKLKVDTANP96 KTPKYKFVRI106 QPGQTFSVLA 116 CYNGSPSGVY126 QCAMRPNFTI136 KGSFLNGSCG146 SVGFNIDYDC156 VSFCYMHHME 166 LPTGVHAGTD176 LEGNFYGPFV186 DRQTAQAAGT196 DTTITVNVLA206 WLYAAVINGD 216 RWFLNRFTTT226 LNDFNLVAMK236 YNYEPLTQDH246 VDILGPLSAQ256 TGIAVLDMCA 266 SLKELLQNGM276 NGRTILGSAL286 LEDEFTPFDV296 VRQCS
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .GKF or .GKF2 or .GKF3 or :3GKF;style chemicals stick;color identity;select .A:27 or .A:39 or .A:41 or .A:145 or .A:164 or .A:165 or .A:187 or .A:188 or .A:189; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 4-Bromobenzenesulfonamide | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with NCL-00023830 | PDB:5RF1 | ||||
| Method | X-ray diffraction | Resolution | 1.73 Å | Mutation | No | [2] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVT |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .T5G or .T5G2 or .T5G3 or :3T5G;style chemicals stick;color identity;select .A:41 or .A:49 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:186 or .A:187 or .A:188 or .A:189 or .A:190 or .A:192; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: Thiophene-2-carbaldehyde | Ligand Info | |||||
| Structure Description | Crystal structure of SARS-CoV-2 3CL protease in complex with MAC5576 | PDB:7JT0 | ||||
| Method | X-ray diffraction | Resolution | 1.73 Å | Mutation | No | [54] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDNP52 NYEDLLIRKS 62 NHNFLVQAGN72 VQLRVIGHSM82 QNCVLKLKVD92 TANPKTPKYK102 FVRIQPGQTF 112 SVLACYNGSP122 SGVYQCAMRP132 NFTIKGSFLN142 GSCGSVGFNI152 DYDCVSFCYM 162 HHMELPTGVH172 AGTDLEGNFY182 GPFVDRQTAQ192 AAGTDTTITV202 NVLAWLYAAV 212 INGDRWFLNR222 FTTTLNDFNL232 VAMKYNYEPL242 TQDHVDILGP252 LSAQTGIAVL 262 DMCASLKELL272 QNGMNGRTIL282 GSALLEDEFT292 PFDVVRQCSG302 |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .LW1 or .LW12 or .LW13 or :3LW1;style chemicals stick;color identity;select .A:27 or .A:39 or .A:41 or .A:145 or .A:146 or .A:163 or .A:164 or .A:165 or .A:187; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 1-[4-(3-Fluorophenyl)sulfonylpiperazin-1-yl]ethanone | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102327 | PDB:5REK | ||||
| Method | X-ray diffraction | Resolution | 1.74 Å | Mutation | No | [2] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVT |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .T1Y or .T1Y2 or .T1Y3 or :3T1Y;style chemicals stick;color identity;select .A:24 or .A:25 or .A:26 or .A:27 or .A:41 or .A:46 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:164; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-{3-[3-chloro-5-(2-methoxyethoxy)phenyl]-2-oxo-2H-[1,3'-bipyridin]-5-yl}benzonitrile | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF THE SARS-COV-2(2019-NCOV) MAIN PROTEASE IN COMPLEX WITH COMPOUND 6 | PDB:7M8X | ||||
| Method | X-ray diffraction | Resolution | 1.74 Å | Mutation | No | [55] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTMLNPN53 YEDLLIRKSN 63 HNFLVQAGNV73 QLRVIGHSMQ83 NCVLKLKVDT93 ANPKTPKYKF103 VRIQPGQTFS 113 VLACYNGSPS123 GVYQCAMRPN133 FTIKGSFLNG143 SCGSVGFNID153 YDCVSFCYMH 163 HMELPTGVHA173 GTDLEGNFYG183 PFVDRQTAQA193 AGTDTTITVN203 VLAWLYAAVI 213 NGDRWFLNRF223 TTTLNDFNLV233 AMKYNYEPLT243 QDHVDILGPL253 SAQTGIAVLD 263 MCASLKELLQ273 NGMNGRTILG283 SALLEDEFTP293 FDVVRQCSG
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .YTJ or .YTJ2 or .YTJ3 or :3YTJ;style chemicals stick;color identity;select .A:24 or .A:25 or .A:26 or .A:27 or .A:41 or .A:49 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:172 or .A:186 or .A:187 or .A:188 or .A:189 or .A:190 or .A:191 or .A:192; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
THR24
4.865
THR25
3.298
THR26
2.723
LEU27
4.141
HIS41
3.086
MET49
3.555
TYR54
3.988
PHE140
2.661
LEU141
3.257
ASN142
2.558
GLY143
3.115
SER144
3.466
CYS145
3.160
HIS163
2.861
|
|||||
| Ligand Name: 3-Hydroxythietane 1,1-dioxide | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z3241250482 | PDB:5RF5 | ||||
| Method | X-ray diffraction | Resolution | 1.74 Å | Mutation | No | [2] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVT |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .HV2 or .HV22 or .HV23 or :3HV2;style chemicals stick;color identity;select .A:103 or .A:104 or .A:105 or .A:159 or .A:176 or .A:177 or .A:178; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 4-Acetyl 1-(2-furoyl)piperazine | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102248 (Mpro-x0736) | PDB:5RGO | ||||
| Method | X-ray diffraction | Resolution | 1.74 Å | Mutation | No | [2] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVT |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .U1G or .U1G2 or .U1G3 or :3U1G;style chemicals stick;color identity;select .A:25 or .A:27 or .A:41 or .A:46 or .A:49 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:189; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-N-[(2S,3R)-3-hydroxy-4-(methylamino)-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide | Ligand Info | |||||
| Structure Description | SARS-CoV-2 Main Protease (Mpro) in Complex with ML1006m | PDB:7SF3 | ||||
| Method | X-ray diffraction | Resolution | 1.75 Å | Mutation | No | [56] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVTF |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .90H or .90H2 or .90H3 or :390H;style chemicals stick;color identity;select .A:26 or .A:27 or .A:41 or .A:49 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:172 or .A:186 or .A:187 or .A:188 or .A:189 or .A:190 or .A:191 or .A:192; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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THR26
3.349
LEU27
4.167
HIS41
2.623
MET49
3.895
TYR54
3.836
PHE140
3.316
LEU141
3.910
ASN142
3.458
GLY143
2.695
SER144
3.028
CYS145
1.787
HIS163
2.683
HIS164
2.951
|
|||||
| Ligand Name: 5-{3-[3-chloro-5-(2-phenylethoxy)phenyl]-2-oxo-2H-[1,3'-bipyridin]-5-yl}pyrimidine-2,4(1H,3H)-dione | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF THE SARS-COV-2(2019-NCOV) MAIN PROTEASE IN COMPLEX WITH COMPOUND 15 | PDB:7M8Y | ||||
| Method | X-ray diffraction | Resolution | 1.75 Å | Mutation | No | [55] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHMELPTGV171 HAGTDLEGNF181 YGPFVDRQTA191 QAAGTDTTIT201 VNVLAWLYAA 211 VINGDRWFLN221 RFTTTLNDFN231 LVAMKYNYEP241 LTQDHVDILG251 PLSAQTGIAV 261 LDMCASLKEL271 LQNGMNGRTI281 LGSALLEDEF291 TPFDVVRQCS301 GVTFQ |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .YTM or .YTM2 or .YTM3 or :3YTM;style chemicals stick;color identity;select .A:24 or .A:25 or .A:26 or .A:27 or .A:41 or .A:49 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:172 or .A:186 or .A:187 or .A:188 or .A:189 or .A:190 or .A:191 or .A:192; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
THR24
4.964
THR25
3.075
THR26
2.807
LEU27
4.027
HIS41
3.172
MET49
3.467
TYR54
3.781
PHE140
2.689
LEU141
3.489
ASN142
2.748
GLY143
3.296
SER144
3.557
CYS145
3.084
|
|||||
| Ligand Name: N-(1-Acetylpiperidin-4-yl)benzamide | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102575 | PDB:5RFK | ||||
| Method | X-ray diffraction | Resolution | 1.75 Å | Mutation | No | [2] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVT |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .T7D or .T7D2 or .T7D3 or :3T7D;style chemicals stick;color identity;select .A:25 or .A:26 or .A:27 or .A:41 or .A:46 or .A:49 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:189; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 1-acetyl-N-methyl-N-phenylpiperidine-4-carboxamide | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with PG-COV-34 (Mpro-x2754) | PDB:5RHF | ||||
| Method | X-ray diffraction | Resolution | 1.76 Å | Mutation | No | [2] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVT |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .UPJ or .UPJ2 or .UPJ3 or :3UPJ;style chemicals stick;color identity;select .A:25 or .A:26 or .A:27 or .A:41 or .A:44 or .A:45 or .A:46 or .A:49 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 1-[4-(4-Methylbenzoyl)piperazin-1-yl]ethanone | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102962 (Mpro-x0705) | PDB:5RGL | ||||
| Method | X-ray diffraction | Resolution | 1.76 Å | Mutation | No | [2] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVT |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .U0Y or .U0Y2 or .U0Y3 or :3U0Y;style chemicals stick;color identity;select .A:27 or .A:41 or .A:46 or .A:49 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:189; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102179 | PDB:5RFQ | ||||
| Method | X-ray diffraction | Resolution | 1.76 Å | Mutation | No | [2] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVT |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .T7Y or .T7Y2 or .T7Y3 or :3T7Y;style chemicals stick;color identity;select .A:25 or .A:26 or .A:27 or .A:41 or .A:46 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:164; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (2R,3R)-1-benzyl-2-methylpiperidin-3-ol | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z2217052426 | PDB:5REE | ||||
| Method | X-ray diffraction | Resolution | 1.77 Å | Mutation | No | [2] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVT |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .T1M or .T1M2 or .T1M3 or :3T1M;style chemicals stick;color identity;select .A:132 or .A:133 or .A:195 or .A:196 or .A:197 or .A:198 or .A:235 or .A:238 or .A:239 or .A:240 or .A:241; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: (1r,2s,5s)-3-[n-({1-[(Tert-Butylsulfonyl)methyl]cyclohexyl}carbamoyl)-3-Methyl-L-Valyl]-N-{(1s)-1-[(1r)-2-(Cyclopropylamino)-1-Hydroxy-2-Oxoethyl]pentyl}-6,6-Dimethyl-3-Azabicyclo[3.1.0]hexane-2-Carboxamide | Ligand Info | |||||
| Structure Description | Crystal structure of SARS-Cov-2 main protease with narlaprevir | PDB:7D1O | ||||
| Method | X-ray diffraction | Resolution | 1.78 Å | Mutation | No | [57] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 S |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NNA or .NNA2 or .NNA3 or :3NNA;style chemicals stick;color identity;select .A:25 or .A:26 or .A:27 or .A:41 or .A:49 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:185 or .A:186 or .A:187 or .A:188 or .A:189 or .A:190 or .A:191 or .A:192; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
THR25
3.876
THR26
3.375
LEU27
4.140
HIS41
2.548
MET49
3.645
TYR54
3.841
PHE140
3.822
LEU141
3.495
ASN142
3.610
GLY143
2.842
SER144
3.211
CYS145
1.768
HIS164
3.010
|
|||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 1-Acetyl-4-[(4-chlorophenyl)sulfonyl]piperazine | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102704 | PDB:5RFF | ||||
| Method | X-ray diffraction | Resolution | 1.78 Å | Mutation | No | [2] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVT |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .T6M or .T6M2 or .T6M3 or :3T6M;style chemicals stick;color identity;select .A:24 or .A:25 or .A:26 or .A:27 or .A:41 or .A:46 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:164; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 5-[3-(3-chloro-5-propoxyphenyl)-2-oxo-2H-[1,3'-bipyridin]-5-yl]pyrimidine-2,4(1H,3H)-dione | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF THE SARS-COV-2(2019-NCOV) MAIN PROTEASE IN COMPLEX WITH COMPOUND 11 | PDB:7M8M | ||||
| Method | X-ray diffraction | Resolution | 1.78 Å | Mutation | No | [55] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 S |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .YSG or .YSG2 or .YSG3 or :3YSG;style chemicals stick;color identity;select .A:24 or .A:25 or .A:26 or .A:27 or .A:41 or .A:49 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:172 or .A:186 or .A:187 or .A:188 or .A:189 or .A:190 or .A:191 or .A:192; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
THR24
4.302
THR25
3.215
THR26
2.687
LEU27
4.159
HIS41
3.069
MET49
3.765
TYR54
4.169
PHE140
2.554
LEU141
3.359
ASN142
3.194
GLY143
2.984
SER144
3.581
CYS145
3.215
HIS163
2.877
|
|||||
| Ligand Name: (1R,2S)-2-(thiophen-3-yl)cyclopentane-1-carboxamide | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with POB0129 | PDB:5REZ | ||||
| Method | X-ray diffraction | Resolution | 1.79 Å | Mutation | No | [2] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVT |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .T54 or .T542 or .T543 or :3T54;style chemicals stick;color identity;select .A:41 or .A:49 or .A:142 or .A:145 or .A:164 or .A:165 or .A:166 or .A:167 or .A:186 or .A:187 or .A:188 or .A:189; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-[2-formyl-4-(1H-indazol-4-yl)-6-methoxyphenoxy]-N,N-dimethylacetamide | Ligand Info | |||||
| Structure Description | Crystal structure of Mpro in complex with inhibitor CDD-1713 | PDB:7LTN | ||||
| Method | X-ray diffraction | Resolution | 1.79 Å | Mutation | No | [58] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVTFQ |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .YCV or .YCV2 or .YCV3 or :3YCV;style chemicals stick;color identity;select .A:25 or .A:26 or .A:27 or .A:41 or .A:44 or .A:45 or .A:46 or .A:49 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:172; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 5-{3-[3-chloro-5-(3-hydroxy-3-methylbutoxy)phenyl]-2-oxo-2H-[1,3'-bipyridin]-5-yl}pyrimidine-2,4(1H,3H)-dione | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF THE SARS-COV-2(2019-NCOV) MAIN PROTEASE IN COMPLEX WITH COMPOUND 29 | PDB:7M8Z | ||||
| Method | X-ray diffraction | Resolution | 1.79 Å | Mutation | No | [55] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTMLNPN53 YEDLLIRKSN 63 HNFLVQAGNV73 QLRVIGHSMQ83 NCVLKLKVDT93 ANPKTPKYKF103 VRIQPGQTFS 113 VLACYNGSPS123 GVYQCAMRPN133 FTIKGSFLNG143 SCGSVGFNID153 DCVSFCYMHH 164 MELPTGVHAG174 TDLEGNFYGP184 FVDRQTAQAA194 GTDTTITVNV204 LAWLYAAVIN 214 GDRWFLNRFT224 TTLNDFNLVA234 MKYNYEPLTQ244 DHVDILGPLS254 AQTGIAVLDM 264 CASLKELLQN274 GMNGRTILGS284 ALLEDEFTPF294 DVVRQCS
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .YTV or .YTV2 or .YTV3 or :3YTV;style chemicals stick;color identity;select .A:24 or .A:25 or .A:26 or .A:27 or .A:41 or .A:49 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:172 or .A:186 or .A:187 or .A:188 or .A:189 or .A:190 or .A:191 or .A:192; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
THR24
4.401
THR25
3.515
THR26
2.987
LEU27
4.685
HIS41
3.091
MET49
3.910
TYR54
4.067
PHE140
2.506
LEU141
3.452
ASN142
3.027
GLY143
2.888
SER144
3.697
CYS145
3.262
HIS163
2.869
|
|||||
| Ligand Name: N-[(4-sulfamoylphenyl)methyl]acetamide | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z30932204 | PDB:5RE7 | ||||
| Method | X-ray diffraction | Resolution | 1.79 Å | Mutation | No | [2] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVT |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .T0S or .T0S2 or .T0S3 or :3T0S;style chemicals stick;color identity;select .A:15 or .A:31 or .A:70 or .A:71 or .A:73 or .A:75 or .A:93 or .A:94 or .A:96 or .A:97; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-(3-methylbutanoylamino)butanoyl]-N-[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide | Ligand Info | |||||
| Structure Description | Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI42 | PDB:7S75 | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [50] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLAGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVTFQ |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .8I7 or .8I72 or .8I73 or :38I7;style chemicals stick;color identity;select .A:41 or .A:49 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:172 or .A:186 or .A:187 or .A:188 or .A:189 or .A:190 or .A:191 or .A:192; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS41
3.694
MET49
3.824
TYR54
4.303
PHE140
3.289
LEU141
3.859
ASN142
3.187
GLY143
3.317
SER144
3.378
CYS145
1.814
HIS163
2.577
HIS164
3.042
MET165
3.284
|
|||||
| Ligand Name: (2S)-2-Methyltetralin-1-one | Ligand Info | |||||
| Structure Description | Structure of SARS-CoV-2 Main Protease bound to 2-Methyl-1-tetralone. | PDB:6YNQ | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [3] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVTFQ |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .P6N or .P6N2 or .P6N3 or :3P6N;style chemicals stick;color identity;select .A:41 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:146 or .A:163 or .A:164 or .A:165 or .A:166 or .A:172; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (5S)-5-{3-[3-(benzyloxy)-5-chlorophenyl]-2-oxo[2H-[1,3'-bipyridine]]-5-yl}pyrimidine-2,4(3H,5H)-dione | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF THE SARS-COV-2(2019-NCOV) MAIN PROTEASE IN COMPLEX WITH COMPOUND 14 | PDB:7L12 | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [38] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVTF |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .XF4 or .XF42 or .XF43 or :3XF4;style chemicals stick;color identity;select .A:25 or .A:26 or .A:27 or .A:41 or .A:49 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:172 or .A:187 or .A:188 or .A:189 or .A:190 or .A:191 or .A:192; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
THR25
3.112
THR26
3.144
LEU27
4.299
HIS41
3.726
MET49
3.549
TYR54
3.523
PHE140
3.173
LEU141
3.364
ASN142
3.179
GLY143
3.071
SER144
3.550
CYS145
3.212
HIS163
2.972
|
|||||
| Ligand Name: 1-Cyclohexyl-3-(2-pyridin-4-ylethyl)urea | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z111507846 | PDB:5REH | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [2] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVT |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .AWP or .AWP2 or .AWP3 or :3AWP;style chemicals stick;color identity;select .A:140 or .A:141 or .A:142 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:172; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-[3-(3-chloro-5-propoxyphenyl)-2-oxo[2H-[1,3'-bipyridine]]-5-yl]benzonitrile | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF THE SARS-COV-2(2019-NCOV) MAIN PROTEASE IN COMPLEX WITH COMPOUND 5 | PDB:7L11 | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [38] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVTFQ |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .XF1 or .XF12 or .XF13 or :3XF1;style chemicals stick;color identity;select .A:25 or .A:26 or .A:27 or .A:41 or .A:49 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:172 or .A:187 or .A:188 or .A:189 or .A:190 or .A:192; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
THR25
3.693
THR26
3.642
LEU27
4.238
HIS41
3.663
MET49
3.694
TYR54
3.818
PHE140
3.378
LEU141
3.528
ASN142
3.265
GLY143
3.136
SER144
3.480
CYS145
3.127
|
|||||
| Ligand Name: 2-{3-[3-chloro-5-(cyclopropylmethoxy)phenyl]-2-oxo[2H-[1,3'-bipyridine]]-5-yl}benzonitrile | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF THE SARS-COV-2(2019-NCOV) MAIN PROTEASE IN COMPLEX WITH COMPOUND 26 | PDB:7L14 | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [38] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVTFQ |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .XFD or .XFD2 or .XFD3 or :3XFD;style chemicals stick;color identity;select .A:25 or .A:26 or .A:27 or .A:41 or .A:49 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:172 or .A:187 or .A:188 or .A:189 or .A:190 or .A:192; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
THR25
3.572
THR26
3.577
LEU27
4.301
HIS41
3.629
MET49
3.712
TYR54
3.943
PHE140
3.450
LEU141
3.592
ASN142
3.342
GLY143
3.119
SER144
3.418
CYS145
3.100
|
|||||
| Ligand Name: 6-[4-(3,4-dichlorophenyl)piperazin-1-yl]carbonyl-1~{H}-pyrimidine-2,4-dione | Ligand Info | |||||
| Structure Description | Room-temperature X-ray structure of SARS-CoV-2 main protease (3CL Mpro) in complex with a non-covalent inhibitor Mcule-5948770040 | PDB:7LTJ | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [59] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVTFQ |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .YD1 or .YD12 or .YD13 or :3YD1;style chemicals stick;color identity;select .A:41 or .A:44 or .A:49 or .A:52 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:172 or .A:186 or .A:187 or .A:188 or .A:189; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 9-Oxa-7-thia-1-azonia-8$l^{2}-zincabicyclo[4.3.0]nona-1,3,5-triene | Ligand Info | |||||
| Structure Description | Structure of SARS-CoV-2 Main Protease bound to pyrithione zinc | PDB:7B83 | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [3] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GLVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVTFQ |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .PK8 or .PK82 or .PK83 or :3PK8;style chemicals stick;color identity;select .A:25 or .A:26 or .A:27 or .A:41 or .A:142 or .A:143 or .A:145 or .A:164; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: Cbz-Val-Ala(cPr)-Ala((S)-2-oxopyrrolidin-3-yl)-ol | Ligand Info | |||||
| Structure Description | Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI13 | PDB:7RVO | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [39] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLAGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVTFQ |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7VI or .7VI2 or .7VI3 or :37VI;style chemicals stick;color identity;select .A:41 or .A:49 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:172 or .A:187 or .A:188 or .A:189 or .A:190 or .A:191 or .A:192; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS41
3.528
MET49
3.480
TYR54
4.182
PHE140
3.083
LEU141
3.533
ASN142
3.511
GLY143
3.248
SER144
3.379
CYS145
1.810
HIS163
2.460
HIS164
2.847
|
|||||
| Ligand Name: N-(4-methoxy-1,3-benzothiazol-2-yl)acetamide | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0103067 | PDB:5RFJ | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [2] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVT |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .T7A or .T7A2 or .T7A3 or :3T7A;style chemicals stick;color identity;select .A:24 or .A:25 or .A:26 or .A:27 or .A:41 or .A:44 or .A:45 or .A:46 or .A:49 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-Ethylsuccinimide | Ligand Info | |||||
| Structure Description | Room temperature X-ray crystallography reveals catalytic cysteine in the SARS-CoV-2 3CL Mpro is highly reactive: Insights for enzyme mechanism and drug design | PDB:6XB1 | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [60] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSGSVGFN151 IDYDCVSFCY 161 MHHMELPTGV171 HAGTDLEGNF181 YGPFVDRQTA191 QAAGTDTTIT201 VNVLAWLYAA 211 VINGDRWFLN221 RFTTTLNDFN231 LVAMKYNYEP241 LTQDHVDILG251 PLSAQTGIAV 261 LDMCASLKEL271 LQNGMNGRTI281 LGSALLEDEF291 TPFDVVRQCS301 GVTFQ |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NEN or .NEN2 or .NEN3 or :3NEN;style chemicals stick;color identity;select .A:100 or .A:101 or .A:102 or .A:153 or .A:156; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-fluorophenyl)acetamide | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102868 | PDB:5RFN | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [2] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVT |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .T7P or .T7P2 or .T7P3 or :3T7P;style chemicals stick;color identity;select .A:24 or .A:25 or .A:26 or .A:27 or .A:41 or .A:44 or .A:45 or .A:46 or .A:49 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:164; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: S-Hydroperoxycysteine | Ligand Info | |||||
| Structure Description | Room temperature X-ray crystallography reveals catalytic cysteine in the SARS-CoV-2 3CL Mpro is highly reactive: Insights for enzyme mechanism and drug design | PDB:6XB1 | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [60] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSGSVGFN151 IDYDCVSFCY 161 MHHMELPTGV171 HAGTDLEGNF181 YGPFVDRQTA191 QAAGTDTTIT201 VNVLAWLYAA 211 VINGDRWFLN221 RFTTTLNDFN231 LVAMKYNYEP241 LTQDHVDILG251 PLSAQTGIAV 261 LDMCASLKEL271 LQNGMNGRTI281 LGSALLEDEF291 TPFDVVRQCS301 GVTFQ |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .2CO or .2CO2 or .2CO3 or :32CO;style chemicals stick;color identity;select .A:27 or .A:28 or .A:39 or .A:41 or .A:141 or .A:142 or .A:143 or .A:144 or .A:146 or .A:147 or .A:163 or .A:164 or .A:165; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: (3-Fluoro-benzyl)-furan-2-ylmethyl-amine | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z2737076969 | PDB:5RE8 | ||||
| Method | X-ray diffraction | Resolution | 1.81 Å | Mutation | No | [2] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVT |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .T0V or .T0V2 or .T0V3 or :3T0V;style chemicals stick;color identity;select .A:12 or .A:33 or .A:94 or .A:95 or .A:96 or .A:97 or .A:98 or .A:99; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: 1-[4-(2,6-Difluorophenyl)sulfonylpiperazin-1-yl]ethanone | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102201 | PDB:5REP | ||||
| Method | X-ray diffraction | Resolution | 1.81 Å | Mutation | No | [2] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVT |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .T3G or .T3G2 or .T3G3 or :3T3G;style chemicals stick;color identity;select .A:24 or .A:25 or .A:26 or .A:27 or .A:41 or .A:46 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:164; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: 2-(cyanomethoxy)-N-[(1,2-thiazol-4-yl)methyl]benzamide | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z4444621965 (Mpro-x2764) | PDB:5RH8 | ||||
| Method | X-ray diffraction | Resolution | 1.81 Å | Mutation | No | [61] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVT |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .UHM or .UHM2 or .UHM3 or :3UHM;style chemicals stick;color identity;select .A:41 or .A:49 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:172 or .A:187 or .A:188 or .A:189; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: 5-[[(2-bromoethylamino)-(ethylamino)phosphoryl]oxymethyl]-N,N-dihydroxy-1-methylimidazol-2-amine | Ligand Info | |||||
| Structure Description | Structure of SARS-CoV-2 Main Protease bound to TH-302. | PDB:7AWS | ||||
| Method | X-ray diffraction | Resolution | 1.81 Å | Mutation | No | [3] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVTF |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .S8E or .S8E2 or .S8E3 or :3S8E;style chemicals stick;color identity;select .A:27 or .A:39 or .A:41 or .A:49 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:146 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:181 or .A:186 or .A:187 or .A:188 or .A:189 or .A:190 or .A:192; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU27
4.762
PRO39
4.847
HIS41
2.960
MET49
2.208
TYR54
3.925
PHE140
3.543
LEU141
3.659
ASN142
2.189
GLY143
3.981
SER144
2.940
CYS145
0.761
GLY146
4.049
|
|||||
| Ligand Name: ethyl (4R)-5-[(3S)-2-oxopyrrolidin-3-yl]-4-[[(2S)-3-phenyl-2-[[(2R)-3-phenyl-2-(3-prop-2-ynoxypropanoylamino)propanoyl]amino]propanoyl]amino]pentanoate | Ligand Info | |||||
| Structure Description | SARS-CoV-2 Main Protease (Mpro) in Complex with Covalent Inhibitor SM145 | PDB:7MB3 | ||||
| Method | X-ray diffraction | Resolution | 1.81 Å | Mutation | No | [62] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVTF |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .YVV or .YVV2 or .YVV3 or :3YVV;style chemicals stick;color identity;select .A:25 or .A:26 or .A:27 or .A:41 or .A:44 or .A:49 or .A:52 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:172 or .A:186 or .A:187 or .A:188 or .A:189 or .A:190 or .A:191 or .A:192; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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THR25
2.260
THR26
2.393
LEU27
3.054
HIS41
2.248
CYS44
2.554
MET49
2.922
PRO52
3.704
TYR54
2.641
PHE140
2.406
LEU141
2.613
ASN142
2.330
GLY143
2.778
SER144
2.235
CYS145
1.780
|
|||||
| Ligand Name: (3~{S})-6-chloranyl-3'-(1,2-oxazol-3-ylmethyl)spiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione | Ligand Info | |||||
| Structure Description | Crystal Structure of SARS-CoV-2 main protease (Nsp5) in complex with compound 3 | PDB:7AU4 | ||||
| Method | X-ray diffraction | Resolution | 1.82 Å | Mutation | No | [33] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVTF |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .RY5 or .RY52 or .RY53 or :3RY5;style chemicals stick;color identity;select .A:41 or .A:49 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:172 or .A:186 or .A:187 or .A:188 or .A:189; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: 2-(isoquinolin-4-yl)-N-phenylacetamide | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z4444622066 (Mpro-x2563) | PDB:5RGV | ||||
| Method | X-ray diffraction | Resolution | 1.82 Å | Mutation | No | [63] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVT |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .UGG or .UGG2 or .UGG3 or :3UGG;style chemicals stick;color identity;select .A:41 or .A:49 or .A:140 or .A:141 or .A:142 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:172 or .A:188 or .A:189; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: 4-(3-Chlorobenzyl)morpholine | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z2856434856 | PDB:5REI | ||||
| Method | X-ray diffraction | Resolution | 1.82 Å | Mutation | No | [2] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVT |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .T1S or .T1S2 or .T1S3 or :3T1S;style chemicals stick;color identity;select .A:103 or .A:104 or .A:105 or .A:176 or .A:177 or .A:178; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 1-[4-(Piperidine-1-carbonyl)piperidin-1-yl]ethanone | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102972 | PDB:5RFO | ||||
| Method | X-ray diffraction | Resolution | 1.83 Å | Mutation | No | [2] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVT |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .T7S or .T7S2 or .T7S3 or :3T7S;style chemicals stick;color identity;select .A:25 or .A:26 or .A:27 or .A:41 or .A:44 or .A:45 or .A:46 or .A:49 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-(3-chlorophenyl)-N-(4-methylpyridin-3-yl)acetamide | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z1129289650 (Mpro-x2646) | PDB:5RH2 | ||||
| Method | X-ray diffraction | Resolution | 1.83 Å | Mutation | No | [64] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVT |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .UH7 or .UH72 or .UH73 or :3UH7;style chemicals stick;color identity;select .A:41 or .A:49 or .A:54 or .A:140 or .A:141 or .A:142 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:172 or .A:181 or .A:187 or .A:188 or .A:189; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-cyclohexyl-N-(3-pyridyl)acetamide | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal Structure of COVID-19 main protease in complex with Z31792168 | PDB:5R84 | ||||
| Method | X-ray diffraction | Resolution | 1.83 Å | Mutation | No | [2] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVT |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .GWS or .GWS2 or .GWS3 or :3GWS;style chemicals stick;color identity;select .A:41 or .A:49 or .A:54 or .A:140 or .A:141 or .A:142 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:172 or .A:187 or .A:188 or .A:189; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: N~2~-[(benzyloxy)carbonyl]-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide | Ligand Info | |||||
| Structure Description | Crystal structure of SARS-CoV-2 3CL protease in complex with GC376 | PDB:7JSU | ||||
| Method | X-ray diffraction | Resolution | 1.83 Å | Mutation | No | [54] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGV |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .UED or .UED2 or .UED3 or :3UED;style chemicals stick;color identity;select .A:41 or .A:49 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:172 or .A:186 or .A:187 or .A:188 or .A:189; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: ethyl (4R)-4-[[(2S)-4-methyl-2-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pentanoate | Ligand Info | |||||
| Structure Description | Crystal structure of SARS-CoV-2 3CL protease in complex with compound 4 in space group P1 | PDB:7JW8 | ||||
| Method | X-ray diffraction | Resolution | 1.84 Å | Mutation | No | [54] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVTFQ |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .TG3 or .TG32 or .TG33 or :3TG3;style chemicals stick;color identity;select .A:41 or .A:49 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:172 or .A:187 or .A:188 or .A:189 or .A:190 or .A:191 or .A:192; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS41
3.516
MET49
4.215
TYR54
4.570
PHE140
3.168
LEU141
3.988
ASN142
3.399
GLY143
2.917
SER144
3.883
CYS145
1.779
HIS163
2.560
HIS164
2.874
|
|||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: (1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(2S,3R)-4-(cyclopropylmethylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide | Ligand Info | |||||
| Structure Description | Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI32 | PDB:7S6Y | ||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | No | [50] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLAGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVTFQ |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .8GW or .8GW2 or .8GW3 or :38GW;style chemicals stick;color identity;select .A:25 or .A:26 or .A:27 or .A:41 or .A:49 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:172 or .A:187 or .A:188 or .A:189 or .A:190 or .A:192; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
THR25
4.071
THR26
3.098
LEU27
4.384
HIS41
2.553
MET49
3.427
TYR54
4.188
PHE140
3.386
LEU141
4.004
ASN142
3.045
GLY143
3.039
SER144
2.851
CYS145
1.791
|
|||||
| Ligand Name: (1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(2S,3R)-4-(ethylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide | Ligand Info | |||||
| Structure Description | Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI33 | PDB:7S6Z | ||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | No | [50] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLAGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVTFQ |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .I71 or .I712 or .I713 or :3I71;style chemicals stick;color identity;select .A:25 or .A:26 or .A:27 or .A:41 or .A:49 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:172 or .A:187 or .A:188 or .A:189 or .A:190 or .A:192; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
THR25
4.168
THR26
3.199
LEU27
4.379
HIS41
2.529
MET49
3.492
TYR54
4.096
PHE140
3.484
LEU141
4.034
ASN142
3.535
GLY143
2.695
SER144
2.992
CYS145
1.793
|
|||||
| Ligand Name: (1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(2S,3R)-4-(hexylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide | Ligand Info | |||||
| Structure Description | Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI35 | PDB:7S71 | ||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | No | [50] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLAGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVTFQ |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .8H9 or .8H92 or .8H93 or :38H9;style chemicals stick;color identity;select .A:25 or .A:26 or .A:27 or .A:41 or .A:49 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:172 or .A:187 or .A:188 or .A:189 or .A:190 or .A:192; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
THR25
3.567
THR26
3.092
LEU27
4.377
HIS41
2.917
MET49
4.665
TYR54
4.341
PHE140
3.509
LEU141
4.028
ASN142
3.211
GLY143
2.767
SER144
2.814
CYS145
1.788
|
|||||
| Ligand Name: (1R,2S,5S)-N-[(1S,2S)-1-(1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide | Ligand Info | |||||
| Structure Description | Joint X-ray/neutron structure of SARS-CoV-2 main protease (3CL Mpro) in complex with BBH-1 | PDB:7TDU | ||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | No | [65] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVTFQ |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .I1W or .I1W2 or .I1W3 or :3I1W;style chemicals stick;color identity;select .A:25 or .A:27 or .A:39 or .A:41 or .A:42 or .A:44 or .A:45 or .A:49 or .A:52 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:172 or .A:181 or .A:186 or .A:187 or .A:188 or .A:189 or .A:190 or .A:191 or .A:192; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
THR25
2.783
LEU27
3.068
PRO39
4.849
HIS41
2.215
VAL42
3.493
CYS44
2.896
THR45
4.359
MET49
2.119
PRO52
4.435
TYR54
3.808
PHE140
2.804
LEU141
2.663
ASN142
2.120
GLY143
2.772
SER144
2.846
CYS145
1.895
|
|||||
| Ligand Name: (1R,2S,5S)-N-[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-6,6-dimethyl-3-[2-[4-(trifluoromethoxy)phenoxy]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide | Ligand Info | |||||
| Structure Description | Structure of the SARS-CoV-2 main protease in complex with inhibitor MI-09 | PDB:7SDC | ||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | No | [66] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLAGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVTFQ |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .I80 or .I802 or .I803 or :3I80;style chemicals stick;color identity;select .A:41 or .A:49 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:172 or .A:186 or .A:187 or .A:188 or .A:189 or .A:190 or .A:191 or .A:192; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS41
3.685
MET49
3.431
TYR54
4.056
PHE140
3.369
LEU141
3.927
ASN142
3.761
GLY143
3.250
SER144
3.414
CYS145
1.822
HIS163
2.652
HIS164
2.936
MET165
3.141
|
|||||
| Ligand Name: (1R,2S,5S)-N-[(2S,3R)-4-amino-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-3-[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide | Ligand Info | |||||
| Structure Description | SARS-CoV-2 Main Protease (Mpro) in Complex with ML1001 | PDB:7SF1 | ||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | No | [67] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVTFQ |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .8ZI or .8ZI2 or .8ZI3 or :38ZI;style chemicals stick;color identity;select .A:26 or .A:27 or .A:41 or .A:49 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:172 or .A:186 or .A:187 or .A:188 or .A:189 or .A:190 or .A:191 or .A:192; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
THR26
4.319
LEU27
4.385
HIS41
2.522
MET49
3.709
TYR54
3.742
PHE140
3.361
LEU141
3.731
ASN142
3.715
GLY143
2.786
SER144
2.925
CYS145
1.667
HIS163
2.640
HIS164
2.905
|
|||||
| Ligand Name: (3-chlorophenyl)methyl N-[(2S)-1-[[(2S)-3-cyclohexyl-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate | Ligand Info | |||||
| Structure Description | Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI27 | PDB:7RW0 | ||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | No | [39] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLAGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVTFQ |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7YZ or .7YZ2 or .7YZ3 or :37YZ;style chemicals stick;color identity;select .A:41 or .A:44 or .A:49 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:172 or .A:187 or .A:188 or .A:189 or .A:190 or .A:191 or .A:192; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS41
3.709
CYS44
4.392
MET49
3.698
TYR54
3.486
PHE140
3.366
LEU141
3.829
ASN142
3.860
GLY143
3.109
SER144
3.302
CYS145
1.816
HIS163
2.576
HIS164
3.171
|
|||||
| Ligand Name: (6S)-5-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide | Ligand Info | |||||
| Structure Description | Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI37 | PDB:7S73 | ||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | No | [50] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLAGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVTFQ |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .I69 or .I692 or .I693 or :3I69;style chemicals stick;color identity;select .A:27 or .A:41 or .A:49 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:172 or .A:187 or .A:188 or .A:189 or .A:190 or .A:192; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU27
4.919
HIS41
3.518
MET49
3.669
TYR54
4.942
PHE140
3.416
LEU141
3.983
ASN142
3.779
GLY143
3.219
SER144
3.296
CYS145
1.791
HIS163
2.619
|
|||||
| Ligand Name: 6-[4-(3,4-dichlorophenyl)piperidine-1-carbonyl]pyrimidine-2,4(1H,3H)-dione | Ligand Info | |||||
| Structure Description | Room temperature X-ray structure of SARS-CoV-2 main protease (Mpro) in complex with HL-3-69 | PDB:7RN4 | ||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | No | [68] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVTFQ |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .H69 or .H692 or .H693 or :3H69;style chemicals stick;color identity;select .A:41 or .A:44 or .A:49 or .A:52 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:172 or .A:186 or .A:187 or .A:188 or .A:189; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: benzyl [(2S)-3-cyclopropyl-1-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-1-oxopropan-2-yl]carbamate | Ligand Info | |||||
| Structure Description | Improved Feline Drugs as SARS-CoV-2 Mpro Inhibitors: Structure-Activity Studies & Micellar Solubilization for Enhanced Bioavailability | PDB:7LCS | ||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | No | [69] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVTFQ |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .XTP or .XTP2 or .XTP3 or :3XTP;style chemicals stick;color identity;select .A:27 or .A:41 or .A:44 or .A:49 or .A:52 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:172 or .A:181 or .A:186 or .A:187 or .A:188 or .A:189 or .A:192; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU27
4.109
HIS41
2.017
CYS44
4.314
MET49
2.807
PRO52
4.446
TYR54
2.838
PHE140
2.589
LEU141
3.039
ASN142
2.192
GLY143
2.674
SER144
2.470
CYS145
1.749
|
|||||
| Ligand Name: Cbz-Ac3c-Cha-Ala((S)-2-oxopyrrolidin-3-yl)-ol | Ligand Info | |||||
| Structure Description | Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI23 | PDB:7RVW | ||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | No | [39] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLAGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVTFQ |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7YB or .7YB2 or .7YB3 or :37YB;style chemicals stick;color identity;select .A:27 or .A:41 or .A:44 or .A:49 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:172 or .A:187 or .A:188 or .A:189 or .A:190 or .A:191 or .A:192; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU27
4.871
HIS41
3.932
CYS44
4.381
MET49
3.601
TYR54
3.696
PHE140
3.377
LEU141
3.840
ASN142
3.784
GLY143
3.192
SER144
3.217
CYS145
1.815
HIS163
2.653
|
|||||
| Ligand Name: Cbz-Gly(cPr)-Ala(cPr)-Ala((S)-2-oxopyrrolidin-3-yl)-ol | Ligand Info | |||||
| Structure Description | Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI24 | PDB:7RVX | ||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | No | [39] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQAMR131 PNFTIKGSFL141 NGSCGSVGFN151 IDYDCVSFCY 161 MHHMELPTGV171 HAGTDLEGNF181 YGPFVDRQTA191 QAAGTDTTIT201 VNVLAWLYAA 211 VINGDRWFLN221 RFTTTLNDFN231 LVAMKYNYEP241 LTQDHVDILG251 PLSAQTGIAV 261 LDMCASLKEL271 LQNGMNGRTI281 LGSALLEDEF291 TPFDVVRQSG302 VTFQ |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7YI or .7YI2 or .7YI3 or :37YI;style chemicals stick;color identity;select .A:41 or .A:49 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:172 or .A:187 or .A:188 or .A:189 or .A:190 or .A:191 or .A:192; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS41
3.582
MET49
3.588
TYR54
4.148
PHE140
3.443
LEU141
3.843
ASN142
3.278
GLY143
3.190
SER144
3.522
CYS145
1.815
HIS163
2.679
HIS164
2.849
|
|||||
| Ligand Name: Cbz-Gly(tBu)-Ala(cPr)-Ala((S)-2-oxopyrrolidin-3-yl)-ol | Ligand Info | |||||
| Structure Description | Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI19 | PDB:7RVS | ||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | No | [39] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQAMR131 PNFTIKGSFL141 NGSCGSVGFN151 IDYDCVSFCY 161 MHHMELPTGV171 HAGTDLEGNF181 YGPFVDRQTA191 QAAGTDTTIT201 VNVLAWLYAA 211 VINGDRWFLN221 RFTTTLNDFN231 LVAMKYNYEP241 LTQDHVDILG251 PLSAQTGIAV 261 LDMCASLKEL271 LQNGMNGRTI281 LGSALLEDEF291 TPFDVVRQSG302 VTFQ |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .81L or .81L2 or .81L3 or :381L;style chemicals stick;color identity;select .A:41 or .A:49 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:172 or .A:187 or .A:188 or .A:189 or .A:190 or .A:191 or .A:192; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS41
3.690
MET49
3.879
TYR54
4.279
PHE140
3.489
LEU141
3.980
ASN142
3.180
GLY143
3.136
SER144
3.300
CYS145
1.808
HIS163
2.515
HIS164
3.028
|
|||||
| Ligand Name: Deuterium Oxide | Ligand Info | |||||
| Structure Description | Joint X-ray/neutron structure of SARS-CoV-2 main protease (3CL Mpro) in complex with BBH-1 | PDB:7TDU | ||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | No | [65] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVTFQ |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .DOD or .DOD2 or .DOD3 or :3DOD;style chemicals stick;color identity;select .A:1 or .A:2 or .A:3 or .A:4 or .A:5 or .A:6 or .A:7 or .A:8 or .A:9 or .A:10 or .A:11 or .A:12 or .A:13 or .A:14 or .A:15 or .A:16 or .A:17 or .A:18 or .A:19 or .A:20 or .A:21 or .A:25 or .A:26 or .A:27 or .A:28 or .A:30 or .A:32 or .A:33 or .A:34 or .A:35 or .A:37 or .A:40 or .A:43 or .A:44 or .A:45 or .A:47 or .A:48 or .A:49 or .A:50 or .A:51 or .A:52 or .A:53 or .A:54 or .A:55 or .A:56 or .A:57 or .A:58 or .A:59 or .A:60 or .A:61 or .A:62 or .A:63 or .A:64 or .A:66 or .A:67 or .A:68 or .A:69 or .A:70 or .A:71 or .A:74 or .A:75 or .A:76 or .A:77 or .A:78 or .A:79 or .A:80 or .A:81 or .A:82 or .A:83 or .A:84 or .A:85 or .A:86 or .A:88 or .A:89 or .A:90 or .A:91 or .A:92 or .A:93 or .A:97 or .A:98 or .A:99 or .A:100 or .A:101 or .A:102 or .A:103 or .A:104 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:110 or .A:111 or .A:112 or .A:113 or .A:114 or .A:115 or .A:116 or .A:117 or .A:118 or .A:119 or .A:120 or .A:121 or .A:122 or .A:123 or .A:125 or .A:126 or .A:127 or .A:128 or .A:129 or .A:130 or .A:131 or .A:132 or .A:133 or .A:134 or .A:135 or .A:136 or .A:137 or .A:138 or .A:139 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:146 or .A:147 or .A:148 or .A:150 or .A:151 or .A:152 or .A:153 or .A:154 or .A:155 or .A:156 or .A:157 or .A:158 or .A:159 or .A:160 or .A:161 or .A:166 or .A:167 or .A:168 or .A:169 or .A:170 or .A:171 or .A:172 or .A:173 or .A:174 or .A:175 or .A:176 or .A:177 or .A:178 or .A:179 or .A:180 or .A:181 or .A:182 or .A:183 or .A:184 or .A:185 or .A:186 or .A:187 or .A:188 or .A:189 or .A:190 or .A:191 or .A:192 or .A:193 or .A:194 or .A:195 or .A:196 or .A:197 or .A:198 or .A:199 or .A:200 or .A:201 or .A:202 or .A:203 or .A:204 or .A:206 or .A:207 or .A:211 or .A:212 or .A:213 or .A:214 or .A:215 or .A:216 or .A:217 or .A:218 or .A:219 or .A:220 or .A:221 or .A:222 or .A:223 or .A:234 or .A:235 or .A:237 or .A:238 or .A:239 or .A:240 or .A:241 or .A:242 or .A:243 or .A:245 or .A:246 or .A:256 or .A:257 or .A:258 or .A:259 or .A:260 or .A:263 or .A:264 or .A:266 or .A:267 or .A:268 or .A:270 or .A:271 or .A:272 or .A:276 or .A:279 or .A:280 or .A:281 or .A:282 or .A:283 or .A:284 or .A:285 or .A:286 or .A:287 or .A:288 or .A:289 or .A:290 or .A:291 or .A:292 or .A:293 or .A:294 or .A:295 or .A:296 or .A:298 or .A:299 or .A:300 or .A:301 or .A:302 or .A:303 or .A:304 or .A:305 or .A:306; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
SER1
1.872
GLY2
2.023
PHE3
3.369
ARG4
2.042
LYS5
1.747
MET6
1.911
ALA7
2.355
PHE8
2.169
PRO9
2.707
SER10
3.824
GLY11
2.902
LYS12
1.807
VAL13
3.394
GLU14
3.114
GLY15
3.002
CYS16
2.951
MET17
2.421
VAL18
2.809
GLN19
2.247
VAL20
3.596
THR21
2.320
THR25
4.060
THR26
2.843
LEU27
2.031
ASN28
2.929
LEU30
4.713
LEU32
2.247
ASP33
1.869
ASP34
2.203
VAL35
2.570
TYR37
1.906
ARG40
2.534
ILE43
1.633
CYS44
3.082
THR45
2.653
GLU47
2.396
ASP48
2.334
MET49
2.758
LEU50
2.676
ASN51
2.168
PRO52
1.842
ASN53
2.288
TYR54
2.347
GLU55
2.166
ASP56
3.128
LEU57
2.103
LEU58
3.111
ILE59
2.530
ARG60
2.145
LYS61
2.110
SER62
2.257
ASN63
3.083
HIS64
2.522
PHE66
2.040
LEU67
2.290
VAL68
1.999
GLN69
2.337
ALA70
3.057
GLY71
2.774
GLN74
2.253
LEU75
1.692
ARG76
3.022
VAL77
2.143
ILE78
3.292
GLY79
2.773
HIS80
2.108
SER81
1.995
MET82
2.004
GLN83
1.821
ASN84
1.771
CYS85
2.699
VAL86
3.123
LYS88
2.092
LEU89
3.573
LYS90
3.015
VAL91
2.727
ASP92
3.224
THR93
4.504
LYS97
1.898
THR98
3.083
PRO99
2.688
LYS100
2.275
TYR101
2.195
LYS102
2.169
PHE103
1.941
VAL104
2.076
ARG105
2.093
ILE106
1.863
GLN107
2.079
PRO108
2.006
GLY109
2.762
GLN110
2.260
THR111
2.090
PHE112
2.902
SER113
4.030
VAL114
4.413
LEU115
1.629
ALA116
3.022
CYS117
3.400
TYR118
1.777
ASN119
1.688
GLY120
1.922
SER121
3.637
PRO122
4.135
SER123
4.258
VAL125
4.519
TYR126
2.781
GLN127
1.722
CYS128
2.470
ALA129
1.776
MET130
3.972
ARG131
2.681
PRO132
1.856
ASN133
1.800
PHE134
1.818
THR135
2.253
ILE136
2.832
LYS137
2.000
GLY138
2.076
SER139
2.065
PHE140
2.883
LEU141
2.186
ASN142
2.168
GLY143
1.687
SER144
3.771
CYS145
2.854
GLY146
4.476
SER147
2.386
VAL148
1.935
PHE150
3.639
ASN151
1.725
ILE152
3.035
ASP153
2.304
TYR154
2.836
ASP155
2.574
CYS156
2.895
VAL157
4.441
SER158
2.215
PHE159
2.966
CYS160
2.276
TYR161
3.706
GLU166
1.783
LEU167
2.727
PRO168
2.378
THR169
4.883
GLY170
1.834
VAL171
2.350
HIS172
2.397
ALA173
2.417
GLY174
2.114
THR175
4.478
ASP176
1.926
LEU177
1.849
GLU178
1.778
GLY179
3.809
ASN180
1.912
PHE181
1.909
TYR182
1.862
GLY183
1.824
PRO184
2.346
PHE185
2.001
VAL186
2.336
ASP187
2.150
ARG188
2.342
GLN189
2.359
THR190
3.147
ALA191
4.153
GLN192
3.195
ALA193
4.443
ALA194
2.903
GLY195
1.681
THR196
2.318
ASP197
1.872
THR198
2.992
THR199
2.926
ILE200
2.819
THR201
2.797
VAL202
2.031
ASN203
1.920
VAL204
2.904
ALA206
3.609
TRP207
2.130
ALA211
4.743
VAL212
1.776
ILE213
2.540
ASN214
2.951
GLY215
2.966
ASP216
2.498
ARG217
1.991
TRP218
3.088
PHE219
1.614
LEU220
3.028
ASN221
1.998
ARG222
4.802
PHE223
4.257
ALA234
4.381
MET235
2.639
TYR237
4.905
ASN238
2.314
TYR239
1.859
GLU240
2.258
PRO241
1.946
LEU242
3.505
THR243
2.041
ASP245
3.122
HIS246
2.584
GLN256
3.292
THR257
2.977
GLY258
3.247
ILE259
2.526
ALA260
2.028
ASP263
1.865
MET264
3.232
ALA266
3.781
SER267
1.765
LEU268
3.674
GLU270
2.295
LEU271
2.610
LEU272
4.143
MET276
4.698
ARG279
2.387
THR280
2.696
ILE281
3.589
LEU282
2.356
GLY283
2.187
SER284
2.704
ALA285
2.113
LEU286
2.720
LEU287
1.942
GLU288
1.630
ASP289
2.043
GLU290
1.580
PHE291
2.074
THR292
1.748
PRO293
2.969
PHE294
2.600
ASP295
1.710
VAL296
3.679
ARG298
1.735
GLN299
1.679
CYS300
2.793
SER301
4.141
GLY302
2.634
VAL303
2.499
THR304
2.162
PHE305
2.862
GLN306
3.502
|
|||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: N-[(2S)-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide | Ligand Info | |||||
| Structure Description | Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI48 | PDB:7SD9 | ||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | No | [70] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLAGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVTFQ |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .8T6 or .8T62 or .8T63 or :38T6;style chemicals stick;color identity;select .A:41 or .A:49 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:172 or .A:187 or .A:188 or .A:189; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-[(2S)-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide | Ligand Info | |||||
| Structure Description | Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI49 | PDB:7SDA | ||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | No | [71] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLAGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVTFQ |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .8UI or .8UI2 or .8UI3 or :38UI;style chemicals stick;color identity;select .A:41 or .A:49 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:172 or .A:187 or .A:188 or .A:189; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: Selenium | Ligand Info | |||||
| Structure Description | Crystal structure of SARS-CoV-2 main protease treated with ebselen derivative of MR6-31-2 | PDB:7BAL | ||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | No | [72] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .SE or .SE2 or .SE3 or :3SE;style chemicals stick;color identity;select .A:27 or .A:41 or .A:145 or .A:164; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Unk-Thr(tBu)-Cha-Ala((S)-2-oxopyrrolidin-3-yl)-ol | Ligand Info | |||||
| Structure Description | Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI25 | PDB:7RVY | ||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | No | [39] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLAGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVTFQ |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7YQ or .7YQ2 or .7YQ3 or :37YQ;style chemicals stick;color identity;select .A:27 or .A:41 or .A:44 or .A:49 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:172 or .A:186 or .A:187 or .A:188 or .A:189 or .A:190 or .A:191 or .A:192; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU27
4.857
HIS41
3.571
CYS44
4.420
MET49
3.566
TYR54
3.595
PHE140
3.434
LEU141
3.869
ASN142
3.735
GLY143
3.094
SER144
3.394
CYS145
1.810
HIS163
2.600
HIS164
3.065
|
|||||
| Ligand Name: 1-(4-Tosylpiperazin-1-yl)ethanone | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102759 (Mpro-x0731) | PDB:5RGN | ||||
| Method | X-ray diffraction | Resolution | 1.86 Å | Mutation | No | [2] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVT |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .U1A or .U1A2 or .U1A3 or :3U1A;style chemicals stick;color identity;select .A:24 or .A:25 or .A:26 or .A:27 or .A:41 or .A:46 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:164; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-[4-(2-pyrimidinyloxy)phenyl]acetamide | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z54571979 | PDB:5RE6 | ||||
| Method | X-ray diffraction | Resolution | 1.87 Å | Mutation | No | [2] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVT |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .O0S or .O0S2 or .O0S3 or :3O0S;style chemicals stick;color identity;select .A:54 or .A:55 or .A:56 or .A:58 or .A:59 or .A:80 or .A:81 or .A:82; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 1-[(2S)-2-(4-fluorophenyl)morpholin-4-yl]ethanone | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102615 | PDB:5RER | ||||
| Method | X-ray diffraction | Resolution | 1.88 Å | Mutation | No | [2] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVT |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .T3J or .T3J2 or .T3J3 or :3T3J;style chemicals stick;color identity;select .A:25 or .A:27 or .A:41 or .A:49 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:187 or .A:188 or .A:189; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-(1,3-benzodioxol-5-ylmethyl)acetamide | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102578 | PDB:5REO | ||||
| Method | X-ray diffraction | Resolution | 1.88 Å | Mutation | No | [2] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVT |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .T2Y or .T2Y2 or .T2Y3 or :3T2Y;style chemicals stick;color identity;select .A:25 or .A:26 or .A:27 or .A:41 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-(4-methylpyridin-3-yl)acetamide | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z1129283193 | PDB:5RE4 | ||||
| Method | X-ray diffraction | Resolution | 1.88 Å | Mutation | No | [2] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVT |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .SZY or .SZY2 or .SZY3 or :3SZY;style chemicals stick;color identity;select .A:41 or .A:49 or .A:140 or .A:141 or .A:142 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:172; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: ethyl (4R)-4-[[(2S)-2-[[(2R)-3-(4-fluorophenyl)-2-(3-prop-2-ynoxypropanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pentanoate | Ligand Info | |||||
| Structure Description | SARS-CoV-2 Main Protease (Mpro) in Complex with Covalent Inhibitor SM144 | PDB:7MB2 | ||||
| Method | X-ray diffraction | Resolution | 1.89 Å | Mutation | No | [73] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVT |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .YVM or .YVM2 or .YVM3 or :3YVM;style chemicals stick;color identity;select .A:24 or .A:25 or .A:26 or .A:27 or .A:41 or .A:42 or .A:49 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:170 or .A:172 or .A:181 or .A:185 or .A:186 or .A:187 or .A:188 or .A:189 or .A:190 or .A:191 or .A:192; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
THR24
4.908
THR25
2.443
THR26
2.417
LEU27
2.507
HIS41
1.981
VAL42
4.707
MET49
3.069
TYR54
4.262
PHE140
2.894
LEU141
3.146
ASN142
2.289
GLY143
2.447
SER144
2.656
CYS145
1.760
HIS163
2.080
HIS164
2.099
|
|||||
| Ligand Name: 1-acetyl-N-methyl-N-propan-2-ylpiperidine-4-carboxamide | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102974 | PDB:5RFY | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [2] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVT |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .T8S or .T8S2 or .T8S3 or :3T8S;style chemicals stick;color identity;select .A:25 or .A:26 or .A:27 or .A:41 or .A:44 or .A:45 or .A:46 or .A:49 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: 2-(5-chloro-2-methoxyphenyl)-N-(isoquinolin-4-yl)acetamide | Ligand Info | |||||
| Structure Description | Room temperature X-ray structure of SARS-CoV-2 main protease in complex with compound Z1530718726 | PDB:7S3K | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [74] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVTFQ |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .Z26 or .Z262 or .Z263 or :3Z26;style chemicals stick;color identity;select .A:41 or .A:49 or .A:54 or .A:140 or .A:141 or .A:142 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:172 or .A:187 or .A:188 or .A:189; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: benzyl (1R,2S,5S)-2-[[(2S,3R)-4-amino-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate | Ligand Info | |||||
| Structure Description | SARS-CoV-2 Main Protease (Mpro) in Complex with ML101 | PDB:7SFB | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [75] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 S |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .90U or .90U2 or .90U3 or :390U;style chemicals stick;color identity;select .A:26 or .A:27 or .A:41 or .A:49 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:172 or .A:186 or .A:187 or .A:188 or .A:189; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: benzyl (3S,3aS,6aR)-3-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate | Ligand Info | |||||
| Structure Description | Crystal structure of the SARS-CoV-2 (COVID-19) main protease in complex with inhibitor UAWJ9-36-1 | PDB:7LYH | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [16] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVT |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .YHJ or .YHJ2 or .YHJ3 or :3YHJ;style chemicals stick;color identity;select .A:41 or .A:49 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:172 or .A:187 or .A:188 or .A:189 or .A:190 or .A:191; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS41
3.335
MET49
3.861
TYR54
4.487
PHE140
3.208
LEU141
3.832
ASN142
3.805
GLY143
3.418
SER144
3.485
CYS145
1.682
HIS163
2.666
HIS164
2.780
|
|||||
| Ligand Name: benzyl N-[(2S)-1-[[(2S)-3-(furan-2-yl)-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate | Ligand Info | |||||
| Structure Description | Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI14 | PDB:7RVP | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [39] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLAGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVTFQ |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7VQ or .7VQ2 or .7VQ3 or :37VQ;style chemicals stick;color identity;select .A:27 or .A:41 or .A:49 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:172 or .A:187 or .A:188 or .A:189 or .A:190 or .A:191 or .A:192; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU27
4.950
HIS41
3.727
MET49
3.124
TYR54
3.822
PHE140
3.359
LEU141
3.880
ASN142
3.802
GLY143
3.207
SER144
3.413
CYS145
1.809
HIS163
2.584
HIS164
3.023
|
|||||
| Ligand Name: N-[(Benzyloxy)carbonyl]-O-(Tert-Butyl)-L-Threonyl-3-Cyclohexyl-N-[(1s)-2-Hydroxy-1-{[(3s)-2-Oxopyrrolidin-3-Yl]methyl}ethyl]-L-Alaninamide | Ligand Info | |||||
| Structure Description | Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI8 | PDB:7JQ5 | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [6] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQAMR131 PNFTIKGSFL141 NGSCGSVGFN151 IDYDCVSFCY 161 MHHMELPTGV171 HAGTDLEGNF181 YGPFVDRQTA191 QAAGTDTTIT201 VNVLAWLYAA 211 VINGDRWFLN221 RFTTTLNDFN231 LVAMKYNYEP241 LTQDHVDILG251 PLSAQTGIAV 261 LDMCASLKEL271 LQNGMNGRTI281 LGSALLEDEF291 TPFDVVRQSG302 VTFQ |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NOL or .NOL2 or .NOL3 or :3NOL;style chemicals stick;color identity;select .A:27 or .A:41 or .A:44 or .A:49 or .A:52 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:172 or .A:187 or .A:188 or .A:189 or .A:190 or .A:191 or .A:192; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU27
4.995
HIS41
3.415
CYS44
4.369
MET49
3.332
PRO52
4.859
TYR54
3.549
PHE140
3.030
LEU141
3.652
ASN142
2.946
GLY143
2.929
SER144
3.507
CYS145
1.789
HIS163
2.860
|
|||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Unk-Ala(cPr)-Ala((S)-2-oxopyrrolidin-3-yl)-ol | Ligand Info | |||||
| Structure Description | Improved Feline Drugs as SARS-CoV-2 Mpro Inhibitors: Structure-Activity Studies & Micellar Solubilization for Enhanced Bioavailability | PDB:7LCO | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [69] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVTFQ |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .XTJ or .XTJ2 or .XTJ3 or :3XTJ;style chemicals stick;color identity;select .A:27 or .A:41 or .A:49 or .A:52 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:172 or .A:181 or .A:186 or .A:187 or .A:188 or .A:189 or .A:190 or .A:191 or .A:192; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU27
4.397
HIS41
1.786
MET49
3.191
PRO52
4.668
TYR54
2.916
PHE140
2.736
LEU141
3.018
ASN142
2.384
GLY143
2.868
SER144
2.642
CYS145
1.804
HIS163
1.783
HIS164
1.948
|
|||||
| Ligand Name: Unk-Thr(tBu)-Leu-Ala((S)-2-oxopyrrolidin-3-yl)-ol | Ligand Info | |||||
| Structure Description | Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI26 | PDB:7RVZ | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [39] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICNPNYED56 LLIRKSNHNF 66 LVQAGNVQLR76 VIGHSMQNCV86 LKLKVDTANP96 KTPKYKFVRI106 QPGQTFSVLA 116 CYNGSPSGVY126 QCAMRPNFTI136 KGSFLNGSCG146 SVGFNIDYDC156 VSFCYMHHME 166 LPTGVHAGTD176 LAGNFYGPFV186 DRQTAQAAGT196 DTTITVNVLA206 WLYAAVINGD 216 RWFLNRFTTT226 LNDFNLVAMK236 YNYEPLTQDH246 VDILGPLSAQ256 TGIAVLDMCA 266 SLKELLQNGM276 NGRTILGSAL286 LEDEFTPFDV296 VRQCSGVTFQ306 |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7YW or .7YW2 or .7YW3 or :37YW;style chemicals stick;color identity;select .A:41 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:172 or .A:187 or .A:188 or .A:189 or .A:190 or .A:191 or .A:192; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS41
3.717
TYR54
4.332
PHE140
3.210
LEU141
3.959
ASN142
3.496
GLY143
3.084
SER144
3.341
CYS145
1.818
HIS163
2.477
HIS164
2.935
MET165
3.243
|
|||||
| Ligand Name: N-[4-[(1S)-1-methoxyethyl]phenyl]-N-[(1R)-2-(4-methoxy-2-methylanilino)-2-oxo-1-pyridin-3-ylethyl]propanamide | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z4438424255 (Mpro-x2776) | PDB:5RH9 | ||||
| Method | X-ray diffraction | Resolution | 1.91 Å | Mutation | No | [76] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVT |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .UJ4 or .UJ42 or .UJ43 or :3UJ4;style chemicals stick;color identity;select .A:27 or .A:41 or .A:44 or .A:49 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:172 or .A:187 or .A:188 or .A:189 or .A:190; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU27
4.458
HIS41
3.298
CYS44
3.586
MET49
3.566
TYR54
3.872
PHE140
3.295
LEU141
3.385
ASN142
3.132
GLY143
3.092
SER144
3.713
CYS145
1.812
|
|||||
| Ligand Name: Unk-D-Phe-Phe-Cit-Me | Ligand Info | |||||
| Structure Description | SARS-CoV-2 Main Protease (Mpro) in Complex with Covalent Inhibitor dFFCit-yne | PDB:7MAV | ||||
| Method | X-ray diffraction | Resolution | 1.91 Å | Mutation | No | [77] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVTF |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .YVY or .YVY2 or .YVY3 or :3YVY;style chemicals stick;color identity;select .A:24 or .A:25 or .A:26 or .A:27 or .A:41 or .A:49 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:181 or .A:186 or .A:187 or .A:188 or .A:189 or .A:190 or .A:192; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
THR24
2.729
THR25
3.401
THR26
2.588
LEU27
4.156
HIS41
2.218
MET49
3.806
LEU141
4.517
ASN142
4.072
GLY143
2.835
SER144
3.166
CYS145
1.768
HIS163
4.369
|
|||||
| Ligand Name: N-(5-methylthiophen-2-yl)-N'-pyridin-3-ylurea | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z1286870272 (Mpro-x2608) | PDB:5RH0 | ||||
| Method | X-ray diffraction | Resolution | 1.92 Å | Mutation | No | [78] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVT |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .UH4 or .UH42 or .UH43 or :3UH4;style chemicals stick;color identity;select .A:41 or .A:49 or .A:140 or .A:141 or .A:142 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:172 or .A:186 or .A:187 or .A:188 or .A:189 or .A:190 or .A:192; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: 5-Nitrothiazole | Ligand Info | |||||
| Structure Description | Crystal structure of SU3327 (halicin) covalently bound to the main protease (3CLpro/Mpro) of SARS-CoV-2. | PDB:7NBY | ||||
| Method | X-ray diffraction | Resolution | 1.93 Å | Mutation | No | [79] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .U88 or .U882 or .U883 or :3U88;style chemicals stick;color identity;select .A:1 or .A:2 or .A:3 or .A:25 or .A:27 or .A:41 or .A:44 or .A:48 or .A:49 or .A:52 or .A:54 or .A:100 or .A:101 or .A:102 or .A:143 or .A:145 or .A:156 or .A:157 or .A:164 or .A:165 or .A:166 or .A:187 or .A:188 or .A:189 or .A:210 or .A:213 or .A:214 or .A:282 or .A:296 or .A:299 or .A:300; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
SER1
2.319
GLY2
3.033
PHE3
2.728
THR25
4.894
LEU27
4.137
HIS41
2.716
CYS44
1.752
ASP48
4.572
MET49
2.461
PRO52
3.161
TYR54
3.093
LYS100
2.746
TYR101
3.138
LYS102
3.120
GLY143
4.432
CYS145
1.747
|
|||||
| Ligand Name: Methyl 4-sulfamoylbenzoate | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z18197050 | PDB:5R80 | ||||
| Method | X-ray diffraction | Resolution | 1.93 Å | Mutation | No | [2] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVT |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .RZG or .RZG2 or .RZG3 or :3RZG;style chemicals stick;color identity;select .A:41 or .A:44 or .A:49 or .A:54 or .A:165 or .A:166 or .A:167 or .A:168 or .A:186 or .A:187 or .A:188 or .A:189 or .A:190 or .A:192; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: [(1S)-1-phenylethyl] N-[(2S)-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate | Ligand Info | |||||
| Structure Description | Improved Feline Drugs as SARS-CoV-2 Mpro Inhibitors: Structure-Activity Studies & Micellar Solubilization for Enhanced Bioavailability | PDB:7LCT | ||||
| Method | X-ray diffraction | Resolution | 1.93 Å | Mutation | No | [69] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVTFQ |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .XU4 or .XU42 or .XU43 or :3XU4;style chemicals stick;color identity;select .A:27 or .A:41 or .A:44 or .A:49 or .A:52 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:172 or .A:181 or .A:186 or .A:187 or .A:188 or .A:189 or .A:190 or .A:191 or .A:192; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU27
4.527
HIS41
1.855
CYS44
3.468
MET49
2.325
PRO52
4.089
TYR54
2.986
PHE140
2.755
LEU141
2.937
ASN142
2.144
GLY143
2.683
SER144
2.490
CYS145
1.751
HIS163
1.763
HIS164
1.997
|
|||||
| Ligand Name: 5-(3-{3-chloro-5-[(5-methyl-1,3-thiazol-4-yl)methoxy]phenyl}-2-oxo-2H-[1,3'-bipyridin]-5-yl)pyrimidine-2,4(1H,3H)-dione | Ligand Info | |||||
| Structure Description | Crystal structure of the SARS-CoV-2 (2019-NCoV) main protease in complex with 5-(3-{3-chloro-5-[(5-methyl-1,3-thiazol-4-yl)methoxy]phenyl}-2-oxo-2H-[1,3'-bipyridin]-5-yl)pyrimidine-2,4(1H,3H)-dione (compound 13) | PDB:7N44 | ||||
| Method | X-ray diffraction | Resolution | 1.94 Å | Mutation | No | [80] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICEDMLNP52 NYEDLLIRKS 62 NHNFLVQAGN72 VQLRVIGHSM82 QNCVLKLKVD92 TANPKTPKYK102 FVRIQPGQTF 112 SVLACYNGSP122 SGVYQCAMRP132 NFTIKGSFLN142 GSCGSVGFNI152 DYDCVSFCYM 162 HHMELPTGVH172 AGTDLEGNFY182 GPFVDRQTAQ192 AAGTDTTITV202 NVLAWLYAAV 212 INGDRWFLNF223 TTTLNDFNLV233 AMKYNYEPLT243 QDHVDILGPL253 SAQTGIAVLD 263 MCASLKELLQ273 NGMNGRTILG283 SALLEDEFTP293 FDVVRQCS
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .06I or .06I2 or .06I3 or :306I;style chemicals stick;color identity;select .A:25 or .A:26 or .A:27 or .A:41 or .A:49 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:172 or .A:186 or .A:187 or .A:188 or .A:189 or .A:190 or .A:191 or .A:192; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
THR25
3.007
THR26
2.845
LEU27
3.878
HIS41
3.050
MET49
3.073
TYR54
3.707
PHE140
2.495
LEU141
3.480
ASN142
3.042
GLY143
2.846
SER144
3.552
CYS145
3.231
HIS163
2.933
|
|||||
| Ligand Name: (1R,2S,5S)-N-[(2S,3R)-4-amino-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-6,6-dimethyl-3-[2-(2,4,6-trifluoroanilino)acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide | Ligand Info | |||||
| Structure Description | SARS-CoV-2 Main Protease (Mpro) in Complex with ML104 | PDB:7SFI | ||||
| Method | X-ray diffraction | Resolution | 1.95 Å | Mutation | No | [81] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVTFQ |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .91Z or .91Z2 or .91Z3 or :391Z;style chemicals stick;color identity;select .A:26 or .A:27 or .A:41 or .A:49 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:172 or .A:186 or .A:187 or .A:188 or .A:189 or .A:190; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
THR26
4.639
LEU27
4.416
HIS41
2.598
MET49
3.570
TYR54
3.787
PHE140
3.251
LEU141
3.778
ASN142
3.535
GLY143
2.706
SER144
3.057
CYS145
1.715
HIS163
2.622
|
|||||
| Ligand Name: (2R)-N-[(2S)-1-[[(3S)-6-(diaminomethylideneamino)-2-oxohexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-phenyl-2-(3-prop-2-ynoxypropanoylamino)propanamide | Ligand Info | |||||
| Structure Description | SARS-CoV-2 Main Protease (Mpro) in Complex with Covalent Inhibitor dFFR-yne | PDB:7MAU | ||||
| Method | X-ray diffraction | Resolution | 1.95 Å | Mutation | No | [82] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVTF |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .YVP or .YVP2 or .YVP3 or :3YVP;style chemicals stick;color identity;select .A:25 or .A:26 or .A:27 or .A:41 or .A:42 or .A:49 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:181 or .A:186 or .A:187 or .A:188 or .A:189 or .A:190 or .A:191 or .A:192; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
THR25
2.351
THR26
2.392
LEU27
3.203
HIS41
1.706
VAL42
4.951
MET49
2.713
LEU141
4.859
ASN142
2.405
GLY143
2.316
SER144
3.224
CYS145
1.764
HIS163
4.106
HIS164
2.709
|
|||||
| Ligand Name: (2~{S})-2-azanyl-5-oxidanylidene-5-[[(2~{S})-1-oxidanylidene-1-[(2-oxidanylidene-2-propan-2-yloxy-ethyl)amino]-3-sulfanyl-propan-2-yl]amino]pentanoic acid | Ligand Info | |||||
| Structure Description | Structure of SARS-CoV-2 Main Protease bound to Glutathione isopropyl ester | PDB:7AX6 | ||||
| Method | X-ray diffraction | Resolution | 1.95 Å | Mutation | No | [3] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVTFQ |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .S8H or .S8H2 or .S8H3 or :3S8H;style chemicals stick;color identity;select .A:33 or .A:99 or .A:100 or .A:101 or .A:102 or .A:103 or .A:153 or .A:155 or .A:156 or .A:157 or .A:158; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 1-Methyl-1,2,3,4-tetrahydroquinoline-7-sulfonamide | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal Structure of COVID-19 main protease in complex with Z1367324110 | PDB:5R81 | ||||
| Method | X-ray diffraction | Resolution | 1.95 Å | Mutation | No | [2] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVT |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .RZJ or .RZJ2 or .RZJ3 or :3RZJ;style chemicals stick;color identity;select .A:41 or .A:49 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:186 or .A:187 or .A:188 or .A:189 or .A:190 or .A:192; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 5-{3-[3-chloro-5-(3,3,3-trifluoropropoxy)phenyl]-2-oxo-2H-[1,3'-bipyridin]-5-yl}pyrimidine-2,4(1H,3H)-dione | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF THE SARS-COV-2(2019-NCOV) MAIN PROTEASE IN COMPLEX WITH COMPOUND 25 | PDB:7M91 | ||||
| Method | X-ray diffraction | Resolution | 1.95 Å | Mutation | No | [55] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSMLNP52 NYEDLLIRKS 62 NHNFLVQAGN72 VQLRVIGHSM82 QNCVLKLKVD92 TANPKTPKYK102 FVRIQPGQTF 112 SVLACYNGSP122 SGVYQCAMRP132 NFTIKGSFLN142 GSCGSVGFNI152 DYDCVSFCYM 162 HHMELPTGVH172 AGTDLEGNFY182 GPFVDRQTAQ192 AAGTDTTITV202 NVLAWLYAAV 212 INGDRWFLNR222 FTTTLNDFNL232 VAMKYNYEPL242 TQDHVDILGP252 LSAQTGIAVL 262 DMCASLKELL272 QNGMNGRTIL282 GSALLEDEFT292 PFDVVRQCSG302 VTF |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .YU4 or .YU42 or .YU43 or :3YU4;style chemicals stick;color identity;select .A:24 or .A:25 or .A:26 or .A:27 or .A:41 or .A:49 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:172 or .A:186 or .A:187 or .A:188 or .A:189 or .A:190 or .A:192; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
THR24
4.256
THR25
3.435
THR26
2.825
LEU27
4.720
HIS41
3.170
MET49
3.798
TYR54
4.043
PHE140
2.456
LEU141
3.420
ASN142
2.840
GLY143
2.809
SER144
3.708
CYS145
3.367
|
|||||
| Ligand Name: acs.jmedchem.1c00409_ST.209 | Ligand Info | |||||
| Structure Description | Crystal structure (monoclinic form) of the complex resulting from the reaction between SARS-CoV-2 (2019-nCoV) main protease and tert-butyl (1-((S)-1-(((S)-4-(benzylamino)-3,4-dioxo-1-((S)-2-oxopyrrolidin-3-yl)butan-2-yl)amino)-3-cyclopropyl-1-oxopropan-2-yl)-2-oxo-1,2-dihydropyridin-3-yl)carbamate (alpha-ketoamide 13b) | PDB:6Y2F | ||||
| Method | X-ray diffraction | Resolution | 1.95 Å | Mutation | No | [83] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSMLNP52 NYEDLLIRKS 62 NHNFLVQAGN72 VQLRVIGHSM82 QNCVLKLKVD92 TANPKTPKYK102 FVRIQPGQTF 112 SVLACYNGSP122 SGVYQCAMRP132 NFTIKGSFLN142 GSCGSVGFNI152 DYDCVSFCYM 162 HHMELPTGVH172 AGTDLEGNFY182 GPFVDRQTAQ192 AAGTDTTITV202 NVLAWLYAAV 212 INGDRWFLNR222 FTTTLNDFNL232 VAMKYNYEPL242 TQDHVDILGP252 LSAQTGIAVL 262 DMCASLKELL272 QNGMNGRTIL282 GSALLEDEFT292 PFDVVRQCSG302 VTF |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .O6K or .O6K2 or .O6K3 or :3O6K;style chemicals stick;color identity;select .A:26 or .A:27 or .A:41 or .A:49 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:172 or .A:186 or .A:187 or .A:188 or .A:189; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
THR26
3.380
LEU27
4.372
HIS41
2.681
MET49
3.625
TYR54
4.531
PHE140
3.198
LEU141
3.836
ASN142
3.329
GLY143
2.764
SER144
3.165
CYS145
1.807
|
|||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Cbz-Val-Ala(tBu)-Ala((S)-2-oxopyrrolidin-3-yl)-ol | Ligand Info | |||||
| Structure Description | Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI11 | PDB:7RVM | ||||
| Method | X-ray diffraction | Resolution | 1.95 Å | Mutation | No | [39] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLAGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVTFQ |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7V2 or .7V22 or .7V23 or :37V2;style chemicals stick;color identity;select .A:41 or .A:49 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:172 or .A:187 or .A:188 or .A:189 or .A:190 or .A:191 or .A:192; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS41
3.720
MET49
3.959
TYR54
4.551
PHE140
3.412
LEU141
4.024
ASN142
3.757
GLY143
3.132
SER144
3.531
CYS145
1.822
HIS163
2.535
HIS164
3.022
|
|||||
| Ligand Name: 1-(4-(2-Nitrophenyl)piperazin-1-yl)ethanone | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0103016 | PDB:5REM | ||||
| Method | X-ray diffraction | Resolution | 1.96 Å | Mutation | No | [2] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVT |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .T2J or .T2J2 or .T2J3 or :3T2J;style chemicals stick;color identity;select .A:25 or .A:26 or .A:27 or .A:41 or .A:44 or .A:45 or .A:46 or .A:49 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 1-[4-[(2-Methylphenyl)methyl]-1,4-diazepan-1-yl]ethanone | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102911 | PDB:5REY | ||||
| Method | X-ray diffraction | Resolution | 1.96 Å | Mutation | No | [2] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVT |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .T4Y or .T4Y2 or .T4Y3 or :3T4Y;style chemicals stick;color identity;select .A:27 or .A:41 or .A:49 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:187 or .A:188 or .A:189; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-(5-chlorothiophen-2-yl)-N-(pyridin-3-yl)acetamide | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z2010253653 (Mpro-x2643) | PDB:5RH1 | ||||
| Method | X-ray diffraction | Resolution | 1.96 Å | Mutation | No | [84] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVT |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .UGV or .UGV2 or .UGV3 or :3UGV;style chemicals stick;color identity;select .A:41 or .A:49 or .A:140 or .A:141 or .A:142 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:172 or .A:186 or .A:187 or .A:188 or .A:189; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-(benzotriazol-1-yl)-~{N}-[4-(1~{H}-pyrazol-4-yl)phenyl]-~{N}-(thiophen-3-ylmethyl)ethanamide | Ligand Info | |||||
| Structure Description | SARS-CoV-2 3CLPro in complex with 2-(benzotriazol-1-yl)-N-[4-(1H-pyrazol-4-yl)phenyl]-N-(3-thienylmethyl)acetamide | PDB:7LMD | ||||
| Method | X-ray diffraction | Resolution | 1.96 Å | Mutation | No | [85] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SG |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .Y6A or .Y6A2 or .Y6A3 or :3Y6A;style chemicals stick;color identity;select .A:24 or .A:25 or .A:41 or .A:44 or .A:45 or .A:46 or .A:49 or .A:140 or .A:141 or .A:142 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:172 or .A:186 or .A:187 or .A:188 or .A:189 or .A:192; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
THR24
4.811
THR25
2.968
HIS41
3.480
CYS44
2.747
THR45
3.605
SER46
3.374
MET49
3.766
PHE140
3.076
LEU141
3.703
ASN142
3.638
SER144
4.102
|
|||||
| Ligand Name: 5-(3-{3-chloro-5-[(2-methylphenyl)methoxy]phenyl}-2-oxo-2H-[1,3'-bipyridin]-5-yl)pyrimidine-2,4(1H,3H)-dione | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF THE SARS-COV-2(2019-NCOV) MAIN PROTEASE IN COMPLEX WITH COMPOUND 16 | PDB:7M8N | ||||
| Method | X-ray diffraction | Resolution | 1.96 Å | Mutation | No | [55] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 S |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .YSP or .YSP2 or .YSP3 or :3YSP;style chemicals stick;color identity;select .A:24 or .A:25 or .A:26 or .A:27 or .A:41 or .A:49 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:172 or .A:186 or .A:187 or .A:188 or .A:189 or .A:190 or .A:191 or .A:192; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
THR24
4.030
THR25
3.293
THR26
2.235
LEU27
4.151
HIS41
3.086
MET49
3.510
TYR54
3.900
PHE140
2.574
LEU141
3.372
ASN142
2.781
GLY143
3.107
SER144
3.653
CYS145
3.089
HIS163
2.887
|
|||||
| Ligand Name: ethyl (4R)-4-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pentanoate | Ligand Info | |||||
| Structure Description | SARS-CoV-2 Main Protease (Mpro) in Complex with Covalent Inhibitor SM137 | PDB:7MAX | ||||
| Method | X-ray diffraction | Resolution | 1.98 Å | Mutation | No | [86] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVTF |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .YV7 or .YV72 or .YV73 or :3YV7;style chemicals stick;color identity;select .A:25 or .A:26 or .A:27 or .A:41 or .A:49 or .A:52 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:172 or .A:181 or .A:186 or .A:187 or .A:188 or .A:189 or .A:190 or .A:192; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
THR25
2.619
THR26
2.629
LEU27
2.823
HIS41
2.446
MET49
2.349
PRO52
4.333
TYR54
4.148
PHE140
2.331
LEU141
2.809
ASN142
2.130
GLY143
2.249
SER144
2.158
CYS145
1.764
HIS163
1.853
|
|||||
| Ligand Name: N-(4-methoxypyridin-2-yl)-2-(naphthalen-2-yl)acetamide | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z1535580916 (Mpro-x2581) | PDB:5RGY | ||||
| Method | X-ray diffraction | Resolution | 1.98 Å | Mutation | No | [87] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVT |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .UGS or .UGS2 or .UGS3 or :3UGS;style chemicals stick;color identity;select .A:41 or .A:49 or .A:145 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:188 or .A:189 or .A:190 or .A:191; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (2R)-2-(3-fluorophenyl)-N-(isoquinolin-4-yl)propanamide | Ligand Info | |||||
| Structure Description | Room temperature X-ray structure of SARS-CoV-2 main protease in complex with compound Z1530724963 | PDB:7S4B | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [74] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVTFQ |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .87H or .87H2 or .87H3 or :387H;style chemicals stick;color identity;select .A:41 or .A:49 or .A:54 or .A:140 or .A:141 or .A:142 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:172 or .A:187 or .A:188 or .A:189; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (2~{S},3~{R},4~{R},5~{S},6~{S})-2-(hydroxymethyl)-6-sulfanyl-oxane-3,4,5-triol | Ligand Info | |||||
| Structure Description | Structure of SARS-CoV-2 Main Protease bound to thioglucose. | PDB:7ARF | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [3] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSGSVGFN151 IDYDCVSFCY 161 MHHMELPTGV171 HAGTDLEGNF181 YGPFVDRQTA191 QAAGTDTTIT201 VNVLAWLYAA 211 VINGDRWFLN221 RFTTTLNDFN231 LVAMKYNYEP241 LTQDHVDILG251 PLSAQTGIAV 261 LDMCASLKEL271 LQNGMNGRTI281 LGSALLEDEF291 TPFDVVRQCS301 G |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .RVW or .RVW2 or .RVW3 or :3RVW;style chemicals stick;color identity;select .A:100 or .A:101 or .A:102 or .A:153 or .A:154 or .A:155 or .A:156 or .A:157; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-(3-chlorophenyl)-N-(isoquinolin-4-yl)acetamide | Ligand Info | |||||
| Structure Description | Room temperature X-ray structure of SARS-CoV-2 main protease in complex with compound Z1530724813 | PDB:7S3S | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [74] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVTFQ |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .860 or .8602 or .8603 or :3860;style chemicals stick;color identity;select .A:41 or .A:49 or .A:54 or .A:140 or .A:141 or .A:142 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:172 or .A:187 or .A:188 or .A:189; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-chloro-4-[4-(2,6-dioxo-5H-pyrimidine-4-carbonyl)piperazin-1-yl]benzaldehyde | Ligand Info | |||||
| Structure Description | Room temperature X-ray structure of SARS-CoV-2 main protease (Mpro) in complex with HL-3-70 | PDB:7RMT | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [68] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVTFQ |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5ZN or .5ZN2 or .5ZN3 or :35ZN;style chemicals stick;color identity;select .A:41 or .A:44 or .A:48 or .A:49 or .A:52 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:172 or .A:186 or .A:187 or .A:188 or .A:189; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS41
3.578
CYS44
3.414
ASP48
4.744
MET49
3.426
PRO52
3.825
TYR54
3.624
PHE140
3.268
LEU141
3.705
ASN142
3.335
GLY143
2.725
SER144
3.629
|
|||||
| Ligand Name: 6-[4-(3,4,5-trichlorophenyl)piperazine-1-carbonyl]pyrimidine-2,4(1H,3H)-dione | Ligand Info | |||||
| Structure Description | Room temperature X-ray structure of SARS-CoV-2 main protease (Mpro) in complex with HL-3-68 | PDB:7RLS | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [68] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVTFQ |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5YN or .5YN2 or .5YN3 or :35YN;style chemicals stick;color identity;select .A:41 or .A:44 or .A:45 or .A:49 or .A:52 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:172 or .A:186 or .A:187 or .A:188 or .A:189; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS41
3.681
CYS44
3.498
THR45
4.946
MET49
3.441
PRO52
4.986
TYR54
3.598
PHE140
3.302
LEU141
3.787
ASN142
3.396
GLY143
2.684
SER144
3.523
|
|||||
| Ligand Name: 6-[4-(3,5-dichloro-4-methylphenyl)piperazine-1-carbonyl]pyrimidine-2,4(1H,3H)-dione | Ligand Info | |||||
| Structure Description | Room temperature X-ray structure of SARS-CoV-2 main protease (Mpro) in complex with Mcule-CSR-494190-S1 | PDB:7RM2 | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [68] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVTFQ |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5YJ or .5YJ2 or .5YJ3 or :35YJ;style chemicals stick;color identity;select .A:41 or .A:44 or .A:45 or .A:49 or .A:52 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:172 or .A:186 or .A:187 or .A:188 or .A:189; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS41
3.622
CYS44
3.471
THR45
4.670
MET49
3.665
PRO52
4.623
TYR54
3.584
PHE140
3.307
LEU141
3.750
ASN142
3.482
GLY143
2.854
SER144
3.709
|
|||||
| Ligand Name: 6-[4-(4-bromo-3-chlorophenyl)piperazine-1-carbonyl]pyrimidine-2,4(1H,3H)-dione | Ligand Info | |||||
| Structure Description | Room temperature X-ray structure of SARS-CoV-2 main protease (Mpro) in complex with HL-3-78 | PDB:7RMB | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [68] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVTFQ |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5Z7 or .5Z72 or .5Z73 or :35Z7;style chemicals stick;color identity;select .A:41 or .A:44 or .A:49 or .A:52 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:172 or .A:186 or .A:187 or .A:188 or .A:189; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 6-[4-(4-chlorophenyl)piperazine-1-carbonyl]pyrimidine-2,4(1H,3H)-dione | Ligand Info | |||||
| Structure Description | Room temperature X-ray structure of SARS-CoV-2 main protease (Mpro) in complex with HL-3-45 | PDB:7RNH | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [68] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVTFQ |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5ZW or .5ZW2 or .5ZW3 or :35ZW;style chemicals stick;color identity;select .A:41 or .A:44 or .A:49 or .A:52 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:172 or .A:187 or .A:188 or .A:189; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 6-{4-[4-chloro-3-(trifluoromethyl)phenyl]piperazine-1-carbonyl}pyrimidine-2,4(1H,3H)-dione | Ligand Info | |||||
| Structure Description | Room temperature X-ray structure of SARS-CoV-2 main protease (Mpro) in complex with HL-3-52 | PDB:7RME | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [68] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVTFQ |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5Z3 or .5Z32 or .5Z33 or :35Z3;style chemicals stick;color identity;select .A:41 or .A:44 or .A:49 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:172 or .A:186 or .A:187 or .A:188 or .A:189; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 7-Isoquinolin-4-yl-2-phenyl-5,7-diazaspiro[3.4]octane-6,8-dione | Ligand Info | |||||
| Structure Description | Crystal Structure of SARS-CoV-2 main protease (Nsp5) in complex with compound 18 | PDB:7QBB | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [33] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVT |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .V1B or .V1B2 or .V1B3 or :3V1B;style chemicals stick;color identity;select .A:41 or .A:44 or .A:49 or .A:52 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:172 or .A:187 or .A:188 or .A:189; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-[(1R)-2-(tert-butylamino)-2-oxidanylidene-1-pyridin-3-yl-ethyl]-N-(4-tert-butylphenyl)-1H-imidazole-5-carboxamide | Ligand Info | |||||
| Structure Description | A SARS-CoV2 major protease non-covalent ligand structure determined to 2.0 A resolution | PDB:7PFM | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [88] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVTF |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7IL or .7IL2 or .7IL3 or :37IL;style chemicals stick;color identity;select .A:25 or .A:26 or .A:27 or .A:41 or .A:44 or .A:49 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:172 or .A:187 or .A:188 or .A:189; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
THR25
4.182
THR26
4.066
LEU27
4.289
HIS41
3.654
CYS44
4.146
MET49
3.739
TYR54
4.422
PHE140
3.352
LEU141
3.247
ASN142
3.198
GLY143
3.215
|
|||||
| Ligand Name: N-[(2S)-1-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide | Ligand Info | |||||
| Structure Description | Improved Feline Drugs as SARS-CoV-2 Mpro Inhibitors: Structure-Activity Studies & Micellar Solubilization for Enhanced Bioavailability | PDB:7LDL | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [69] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVTFQ |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .XV4 or .XV42 or .XV43 or :3XV4;style chemicals stick;color identity;select .A:27 or .A:41 or .A:44 or .A:49 or .A:52 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:172 or .A:181 or .A:186 or .A:187 or .A:188 or .A:189 or .A:190 or .A:191 or .A:192; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU27
4.363
HIS41
2.334
CYS44
4.163
MET49
2.117
PRO52
4.827
TYR54
3.594
PHE140
2.329
LEU141
3.014
ASN142
2.169
GLY143
2.572
SER144
2.670
CYS145
1.996
HIS163
1.755
HIS164
2.023
|
|||||
| Ligand Name: N-[(R)-alpha-Methyl-3-chlorobenzyl]acetamide | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102190 | PDB:5RFP | ||||
| Method | X-ray diffraction | Resolution | 2.03 Å | Mutation | No | [2] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVT |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .T7V or .T7V2 or .T7V3 or :3T7V;style chemicals stick;color identity;select .A:41 or .A:49 or .A:54 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:181 or .A:187 or .A:188 or .A:189; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N'-acetyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102142 (Mpro-x0708) | PDB:5RGM | ||||
| Method | X-ray diffraction | Resolution | 2.04 Å | Mutation | No | [2] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVT |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .U1D or .U1D2 or .U1D3 or :3U1D;style chemicals stick;color identity;select .A:27 or .A:41 or .A:49 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:186 or .A:187 or .A:188 or .A:189; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-phenyl-2-selanylbenzamide | Ligand Info | |||||
| Structure Description | Crystal structure of ebselen covalently bound to the main protease (3CLpro/Mpro) of SARS-CoV-2. | PDB:7BFB | ||||
| Method | X-ray diffraction | Resolution | 2.05 Å | Mutation | No | [89] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 S |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .9JT or .9JT2 or .9JT3 or :39JT;style chemicals stick;color identity;select .A:27 or .A:41 or .A:44 or .A:45 or .A:49 or .A:52 or .A:54 or .A:100 or .A:101 or .A:102 or .A:142 or .A:143 or .A:144 or .A:145 or .A:156 or .A:164 or .A:165 or .A:187 or .A:188 or .A:189; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-methylphenyl)acetamide | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102539 | PDB:5RFM | ||||
| Method | X-ray diffraction | Resolution | 2.06 Å | Mutation | No | [2] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVT |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .T7J or .T7J2 or .T7J3 or :3T7J;style chemicals stick;color identity;select .A:24 or .A:25 or .A:26 or .A:27 or .A:41 or .A:44 or .A:45 or .A:46 or .A:49 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:164; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 1-[4-(2,4-Dimethylphenyl)sulfonylpiperazin-1-yl]ethanone | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102628 (Mpro-x0771) | PDB:5RGP | ||||
| Method | X-ray diffraction | Resolution | 2.07 Å | Mutation | No | [2] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVT |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .U1M or .U1M2 or .U1M3 or :3U1M;style chemicals stick;color identity;select .A:24 or .A:25 or .A:26 or .A:27 or .A:41 or .A:46 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:164; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 1-[4-(Naphthalen-1-ylmethyl)piperazin-1-yl]ethanone | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102287 | PDB:5REX | ||||
| Method | X-ray diffraction | Resolution | 2.07 Å | Mutation | No | [2] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVT |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .T4V or .T4V2 or .T4V3 or :3T4V;style chemicals stick;color identity;select .A:41 or .A:49 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:187 or .A:188 or .A:189; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: ethyl (4R)-4-({3-cyclopropyl-N-[(2E)-3-(4-ethynylphenyl)prop-2-enoyl]-L-alanyl}amino)-5-[(3S)-2-oxopyrrolidin-3-yl]pentanoate | Ligand Info | |||||
| Structure Description | SARS-CoV-2 Main Protease (Mpro) in Complex with Covalent Inhibitor SM129 | PDB:7MAW | ||||
| Method | X-ray diffraction | Resolution | 2.07 Å | Mutation | No | [90] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVTF |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .YVA or .YVA2 or .YVA3 or :3YVA;style chemicals stick;color identity;select .A:25 or .A:26 or .A:27 or .A:41 or .A:44 or .A:49 or .A:52 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:172 or .A:181 or .A:186 or .A:187 or .A:188 or .A:189 or .A:190 or .A:191; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
THR25
2.903
THR26
2.251
LEU27
2.858
HIS41
2.652
CYS44
4.391
MET49
2.573
PRO52
4.085
TYR54
3.086
PHE140
2.876
LEU141
3.118
ASN142
2.395
GLY143
2.527
SER144
2.665
CYS145
1.764
|
|||||
| Ligand Name: N~1~-phenylpiperidine-1,4-dicarboxamide | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z33545544 | PDB:5RE5 | ||||
| Method | X-ray diffraction | Resolution | 2.07 Å | Mutation | No | [2] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVT |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .T0J or .T0J2 or .T0J3 or :3T0J;style chemicals stick;color identity;select .A:55 or .A:58 or .A:59 or .A:63 or .A:78 or .A:79 or .A:80 or .A:81 or .A:90; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: Ensitrelvir | Ligand Info | |||||
| Structure Description | Crystal Structure of SARS-CoV-2 Main protease mutant M49I in complex with Ensitrelvir | PDB:8DZ1 | ||||
| Method | X-ray diffraction | Resolution | 2.08 Å | Mutation | Yes | [43] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDIL50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SG |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7YY or .7YY2 or .7YY3 or :37YY;style chemicals stick;color identity;select .A:24 or .A:25 or .A:26 or .A:27 or .A:41 or .A:49 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:172 or .A:186 or .A:187 or .A:188 or .A:189; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
THR24
3.346
THR25
3.343
THR26
3.837
LEU27
4.197
HIS41
2.382
ILE49
4.248
TYR54
4.671
PHE140
3.127
LEU141
3.887
ASN142
3.801
GLY143
2.884
|
|||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 4-{2-(4-Fluoro-benzyl)-6-methyl-5-[(5-methyl-isoxazole-3-carbonyl)-amino]-4-oxo-heptanoylamino}-5-(2-oxo-pyrrolidin-3-YL)-pentanoic acid ethyl ester | Ligand Info | |||||
| Structure Description | SARS-CoV-2 Main Protease (Mpro) in Complex with Rupintrivir (P21) | PDB:7L8I | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [91] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVTF |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .AG7 or .AG72 or .AG73 or :3AG7;style chemicals stick;color identity;select .A:24 or .A:25 or .A:26 or .A:27 or .A:39 or .A:41 or .A:42 or .A:49 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:172 or .A:187 or .A:188 or .A:189 or .A:190 or .A:191 or .A:192 or .A:193; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
THR24
4.977
THR25
2.179
THR26
2.469
LEU27
2.405
PRO39
2.438
HIS41
2.496
VAL42
4.283
MET49
2.624
PHE140
2.719
LEU141
3.022
ASN142
2.348
GLY143
2.522
SER144
2.524
CYS145
1.766
|
|||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 6-[4-[3-chloro-4-(hydroxymethyl)phenyl]piperazine-1-carbonyl]-5H-pyrimidine-2,4-dione | Ligand Info | |||||
| Structure Description | Room temperature X-ray structure of SARS-CoV-2 main protease (Mpro) in complex with HL-3-71 | PDB:7RNK | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [68] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVTFQ |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5ZT or .5ZT2 or .5ZT3 or :35ZT;style chemicals stick;color identity;select .A:41 or .A:44 or .A:48 or .A:49 or .A:52 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:172 or .A:186 or .A:187 or .A:188 or .A:189; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS41
3.700
CYS44
3.332
ASP48
4.666
MET49
3.547
PRO52
4.535
TYR54
3.447
PHE140
3.310
LEU141
3.609
ASN142
3.314
GLY143
2.664
SER144
3.788
|
|||||
| Ligand Name: 6-{4-[3-chloro-4-(trifluoromethyl)phenyl]piperazine-1-carbonyl}pyrimidine-2,4(1H,3H)-dione | Ligand Info | |||||
| Structure Description | Room temperature X-ray structure of SARS-CoV-2 main protease (Mpro) in complex with HL-3-63 | PDB:7RMZ | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [68] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVTFQ |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5ZJ or .5ZJ2 or .5ZJ3 or :35ZJ;style chemicals stick;color identity;select .A:41 or .A:44 or .A:49 or .A:52 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:172 or .A:186 or .A:187 or .A:188 or .A:189; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: Cbz-Gly(cPr)-Ala(tBu)-Ala((S)-2-oxopyrrolidin-3-yl)-ol | Ligand Info | |||||
| Structure Description | Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI20 | PDB:7RVT | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [39] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICNPNYED56 LLIRKSNHNF 66 LVQAGNVQLR76 VIGHSMQNCV86 LKLKVDTANP96 KTPKYKFVRI106 QPGQTFSVLA 116 CYNGSPSGVY126 QCAMRPNFTI136 KGSFLNGSCG146 SVGFNIDYDC156 VSFCYMHHME 166 LPTGVHAGTD176 LAGNFYGPFV186 DRQTAQAAGT196 DTTITVNVLA206 WLYAAVINGD 216 RWFLNRFTTT226 LNDFNLVAMK236 YNYEPLTQDH246 VDILGPLSAQ256 TGIAVLDMCA 266 SLKELLQNGM276 NGRTILGSAL286 LEDEFTPFDV296 VRQCSGVTFQ306 |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7XK or .7XK2 or .7XK3 or :37XK;style chemicals stick;color identity;select .A:41 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:172 or .A:187 or .A:188 or .A:189 or .A:190 or .A:191 or .A:192; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS41
3.467
TYR54
3.932
PHE140
3.232
LEU141
3.654
ASN142
3.245
GLY143
2.948
SER144
3.324
CYS145
1.824
HIS163
2.528
HIS164
2.876
MET165
3.275
|
|||||
| Ligand Name: N-(4-(2-(1H-benzo[d][1,2,3]triazol-1-yl)-N-(thiophen-3-ylmethyl)acetamido)phenyl)cyclopropanecarboxamide | Ligand Info | |||||
| Structure Description | SARS-CoV-2 3CLPro in complex with N-[4-[[2-(benzotriazol-1-yl)acetyl]-(3-thienylmethyl)amino]phenyl]cyclopropanecarboxamide | PDB:7LME | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [85] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVT |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .Y6J or .Y6J2 or .Y6J3 or :3Y6J;style chemicals stick;color identity;select .A:24 or .A:25 or .A:41 or .A:44 or .A:45 or .A:46 or .A:49 or .A:140 or .A:141 or .A:142 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:172 or .A:186 or .A:187 or .A:188 or .A:189; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
THR24
3.299
THR25
3.202
HIS41
3.420
CYS44
3.670
THR45
3.948
SER46
2.647
MET49
3.395
PHE140
2.997
LEU141
3.610
ASN142
3.539
SER144
4.034
|
|||||
| Ligand Name: N-(3-{[(2R)-4-oxoazetidin-2-yl]oxy}phenyl)-2-(pyrimidin-5-yl)acetamide | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z4444622180 (Mpro-x2562) | PDB:5RGU | ||||
| Method | X-ray diffraction | Resolution | 2.11 Å | Mutation | No | [92] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVT |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .UGD or .UGD2 or .UGD3 or :3UGD;style chemicals stick;color identity;select .A:41 or .A:49 or .A:140 or .A:141 or .A:142 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:172 or .A:186 or .A:187 or .A:188 or .A:189 or .A:190 or .A:191 or .A:192; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS41
4.027
MET49
3.175
PHE140
3.285
LEU141
3.668
ASN142
3.751
SER144
3.795
CYS145
3.691
HIS163
2.816
HIS164
3.256
MET165
3.527
GLU166
3.042
|
|||||
| Ligand Name: (4-Fluoro-2-methylphenyl)methanesulfonamide | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z1849009686 (Mpro-x1086) | PDB:5RGQ | ||||
| Method | X-ray diffraction | Resolution | 2.15 Å | Mutation | No | [2] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVT |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .U1V or .U1V2 or .U1V3 or :3U1V;style chemicals stick;color identity;select .A:3 or .A:4 or .A:5 or .A:6 or .A:7 or .A:8 or .A:127 or .A:152 or .A:291 or .A:294 or .A:295 or .A:298 or .A:299 or .A:303; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethanone | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102425 | PDB:5REN | ||||
| Method | X-ray diffraction | Resolution | 2.15 Å | Mutation | No | [2] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVT |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .T2V or .T2V2 or .T2V3 or :3T2V;style chemicals stick;color identity;select .A:25 or .A:26 or .A:27 or .A:41 or .A:44 or .A:49 or .A:50 or .A:52 or .A:54 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:187 or .A:188 or .A:189; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 4-methoxy-N-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]pentan-2-yl]-1H-indole-2-carboxamide | Ligand Info | |||||
| Structure Description | Structure of SARS-CoV2 3CL protease covalently bound to peptidomimetic inhibitor | PDB:7MBI | ||||
| Method | X-ray diffraction | Resolution | 2.15 Å | Mutation | No | [93] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGV |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .YWJ or .YWJ2 or .YWJ3 or :3YWJ;style chemicals stick;color identity;select .A:25 or .A:27 or .A:39 or .A:41 or .A:44 or .A:49 or .A:52 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:172 or .A:181 or .A:186 or .A:187 or .A:188 or .A:189 or .A:190 or .A:191; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
THR25
4.952
LEU27
3.505
PRO39
4.950
HIS41
2.404
CYS44
4.959
MET49
4.856
PRO52
4.915
TYR54
3.693
PHE140
2.955
LEU141
2.865
ASN142
2.329
GLY143
2.274
SER144
2.672
CYS145
1.382
|
|||||
| Ligand Name: (5S)-5-(3-{3-chloro-5-[(2-chlorophenyl)methoxy]phenyl}-2-oxo[2H-[1,3'-bipyridine]]-5-yl)pyrimidine-2,4(3H,5H)-dione | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF THE SARS-COV-2(2019-NCOV) MAIN PROTEASE IN COMPLEX WITH COMPOUND 21 | PDB:7L13 | ||||
| Method | X-ray diffraction | Resolution | 2.17 Å | Mutation | No | [38] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 S |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .XF7 or .XF72 or .XF73 or :3XF7;style chemicals stick;color identity;select .A:24 or .A:25 or .A:26 or .A:27 or .A:41 or .A:49 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:172 or .A:187 or .A:188 or .A:189 or .A:190 or .A:191 or .A:192; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
THR24
4.139
THR25
3.212
THR26
3.228
LEU27
4.682
HIS41
3.613
MET49
3.251
TYR54
4.012
PHE140
3.273
LEU141
3.554
ASN142
3.041
GLY143
2.910
SER144
3.648
CYS145
3.306
|
|||||
| Ligand Name: 5-(3-{3-chloro-5-[2-(3-oxopiperazin-1-yl)ethoxy]phenyl}-2-oxo-2H-[1,3'-bipyridin]-5-yl)pyrimidine-2,4(1H,3H)-dione | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF THE SARS-COV-2(2019-NCOV) MAIN PROTEASE IN COMPLEX WITH COMPOUND 50 | PDB:7M90 | ||||
| Method | X-ray diffraction | Resolution | 2.19 Å | Mutation | No | [55] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSMLNP52 NYEDIRKSNH 64 NFLVQAGNVQ74 LRVIGHSMQN84 CVLKLKVDAN95 PKTPKYKFVR105 IQPGQTFSVL 115 ACYNGSPSGV125 YQCAMRPNFT135 IKGSFLNGSC145 GSVGFNIDYD155 CVSFCYMHHM 165 ELPTGVHAGT175 DLEGNFYGPF185 VDRQTAQAAG195 TDTTITVNVL205 AWLYAAVING 215 DWFLNRFTTT226 LNDFNLVAMK236 YYEPLTQDHV247 DILGPLSAQT257 GIAVLDMCAS 267 LKELLQNGMN277 GTILGSALLE288 DEFTPFDVVQ299 CSGVTF
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .YTS or .YTS2 or .YTS3 or :3YTS;style chemicals stick;color identity;select .A:24 or .A:25 or .A:26 or .A:27 or .A:41 or .A:49 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:172 or .A:186 or .A:187 or .A:188 or .A:189 or .A:190 or .A:191 or .A:192 or .A:193; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
THR24
4.901
THR25
3.241
THR26
2.961
LEU27
4.456
HIS41
2.773
MET49
3.605
TYR54
4.663
PHE140
2.223
LEU141
3.424
ASN142
3.391
GLY143
2.626
SER144
3.563
CYS145
3.371
HIS163
2.896
|
|||||
| Ligand Name: 2-(benzotriazol-1-yl)-~{N}-[4-(1~{H}-imidazol-4-yl)phenyl]-~{N}-(thiophen-3-ylmethyl)ethanamide | Ligand Info | |||||
| Structure Description | SARS-CoV-2 3CLPro in complex with 2-(benzotriazol-1-yl)-N-[4-(1H-imidazol-4-yl)phenyl]-N-(3-thienylmethyl)acetamide | PDB:7LMF | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [85] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVTF |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .Y6G or .Y6G2 or .Y6G3 or :3Y6G;style chemicals stick;color identity;select .A:25 or .A:41 or .A:42 or .A:44 or .A:45 or .A:46 or .A:49 or .A:140 or .A:141 or .A:142 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:172 or .A:186 or .A:187 or .A:188 or .A:189 or .A:192; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
THR25
2.916
HIS41
3.502
VAL42
4.861
CYS44
2.438
THR45
3.698
SER46
3.757
MET49
3.725
PHE140
3.033
LEU141
3.611
ASN142
3.584
SER144
4.033
|
|||||
| Ligand Name: N-[(1R)-2-(tert-butylamino)-2-oxo-1-pyridin-3-ylethyl]-N-(5-tert-butyl-1,2-oxazol-3-yl)propanamide | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z4439011607 (Mpro-x2540) | PDB:5RGT | ||||
| Method | X-ray diffraction | Resolution | 2.22 Å | Mutation | No | [94] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVT |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .UHS or .UHS2 or .UHS3 or :3UHS;style chemicals stick;color identity;select .A:41 or .A:49 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:172 or .A:187 or .A:188 or .A:189; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-Cyclobutyl-7-isoquinolin-4-yl-5,7-diazaspiro[3.4]octane-6,8-dione | Ligand Info | |||||
| Structure Description | Crystal Structure of SARS-CoV-2 main protease (Nsp5) in complex with compound 17 | PDB:7O46 | ||||
| Method | X-ray diffraction | Resolution | 2.23 Å | Mutation | No | [33] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 S |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .V18 or .V182 or .V183 or :3V18;style chemicals stick;color identity;select .A:41 or .A:49 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:172 or .A:187 or .A:188 or .A:189; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 5-(3-{3-chloro-5-[(2-chlorophenyl)methoxy]-4-fluorophenyl}-2-oxo-2H-[1,3'-bipyridin]-5-yl)pyrimidine-2,4(1H,3H)-dione | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF THE SARS-COV-2(2019-NCOV) MAIN PROTEASE IN COMPLEX WITH COMPOUND 23 | PDB:7M8P | ||||
| Method | X-ray diffraction | Resolution | 2.23 Å | Mutation | No | [55] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 S |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .YSJ or .YSJ2 or .YSJ3 or :3YSJ;style chemicals stick;color identity;select .A:24 or .A:25 or .A:26 or .A:27 or .A:41 or .A:49 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:172 or .A:186 or .A:187 or .A:188 or .A:189 or .A:190 or .A:191 or .A:192; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
THR24
4.038
THR25
3.383
THR26
2.393
LEU27
4.157
HIS41
2.780
MET49
3.590
TYR54
4.337
PHE140
2.386
LEU141
3.469
ASN142
2.754
GLY143
3.114
SER144
3.477
CYS145
3.106
HIS163
2.955
|
|||||
| Ligand Name: (2R)-2-(N-acetyl-4-pyrrol-1-ylanilino)-N-[(1S)-1-phenylethyl]-2-pyridin-3-ylacetamide | Ligand Info | |||||
| Structure Description | Crystal structure of the SARS-CoV-2 (COVID-19) main protease in complex with inhibitor Jun9-57-3R | PDB:7RN0 | ||||
| Method | X-ray diffraction | Resolution | 2.25 Å | Mutation | No | [95] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SG |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5ZB or .5ZB2 or .5ZB3 or :35ZB;style chemicals stick;color identity;select .A:41 or .A:44 or .A:48 or .A:49 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:172 or .A:187 or .A:188 or .A:189; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 4-methyl-N-phenylpiperazine-1-carboxamide | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z2856434890 (Mpro-x0165) | PDB:5RGG | ||||
| Method | X-ray diffraction | Resolution | 2.26 Å | Mutation | No | [2] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVT |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NZD or .NZD2 or .NZD3 or :3NZD;style chemicals stick;color identity;select .A:58 or .A:63 or .A:78 or .A:79 or .A:80 or .A:81 or .A:90; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide | Ligand Info | |||||
| Structure Description | Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI29 | PDB:7S6W | ||||
| Method | X-ray diffraction | Resolution | 2.29 Å | Mutation | No | [50] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQAMR131 PNFTIKGSFL141 NGSCGSVGFN151 IDYDCVSFCY 161 MHHMELPTGV171 HAGTDLEGNF181 YGPFVDRQTA191 QAAGTDTTIT201 VNVLAWLYAA 211 VINGDRWFLN221 RFTTTLNDFN231 LVAMKYNYEP241 LTQDHVDILG251 PLSAQTGIAV 261 LDMCASLKEL271 LQNGMNGRTI281 LGSALLEDEF291 TPFDVVRQSG302 VTFQ |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .8G9 or .8G92 or .8G93 or :38G9;style chemicals stick;color identity;select .A:27 or .A:41 or .A:49 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:172 or .A:186 or .A:187 or .A:188 or .A:189 or .A:190 or .A:192; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU27
4.912
HIS41
3.666
MET49
3.229
TYR54
4.065
PHE140
3.047
LEU141
3.752
ASN142
3.572
GLY143
3.508
SER144
3.688
CYS145
1.822
HIS163
2.655
HIS164
2.805
|
|||||
| Ligand Name: (2R)-2-(N-(2-chloroacetyl)-4-phenylanilino)-N-[(1S)-1-phenylethyl]-2-pyridin-3-ylacetamide | Ligand Info | |||||
| Structure Description | Crystal structure of the SARS-CoV-2 (COVID-19) main protease in complex with inhibitor Jun9-62-2R | PDB:7RN1 | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [95] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVTF |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5ZF or .5ZF2 or .5ZF3 or :35ZF;style chemicals stick;color identity;select .A:26 or .A:27 or .A:41 or .A:44 or .A:48 or .A:49 or .A:52 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:172 or .A:187 or .A:188 or .A:189; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
THR26
4.863
LEU27
4.420
HIS41
3.280
CYS44
3.513
ASP48
4.980
MET49
3.299
PRO52
4.616
TYR54
3.067
PHE140
3.358
LEU141
3.382
ASN142
3.439
|
|||||
| Ligand Name: N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-phenylacetamide | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102372 | PDB:5RFG | ||||
| Method | X-ray diffraction | Resolution | 2.32 Å | Mutation | No | [2] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVT |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .T6V or .T6V2 or .T6V3 or :3T6V;style chemicals stick;color identity;select .A:24 or .A:25 or .A:26 or .A:27 or .A:41 or .A:42 or .A:44 or .A:45 or .A:46 or .A:49 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:164; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-[(1R)-2-(tert-butylamino)-2-oxo-1-(3-pyridinyl)ethyl]-N-(4-tert-butylphenyl)-2-furancarboxamide | Ligand Info | |||||
| Structure Description | SARS-CoV-2 Main Protease (Mpro) in Complex with ML188 | PDB:7L0D | ||||
| Method | X-ray diffraction | Resolution | 2.39 Å | Mutation | No | [96] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVTF |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .0EN or .0EN2 or .0EN3 or :30EN;style chemicals stick;color identity;select .A:25 or .A:26 or .A:27 or .A:41 or .A:42 or .A:44 or .A:49 or .A:52 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:172 or .A:187 or .A:188 or .A:189; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
THR25
2.945
THR26
2.549
LEU27
2.995
HIS41
2.856
VAL42
4.821
CYS44
3.621
MET49
2.700
PRO52
4.514
TYR54
3.372
PHE140
2.565
LEU141
3.548
ASN142
2.780
GLY143
3.091
|
|||||
| Ligand Name: 5-(3-{3-chloro-5-[(3-fluorophenyl)methoxy]phenyl}-2-oxo-2H-[1,3'-bipyridin]-5-yl)pyrimidine-2,4(1H,3H)-dione | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF THE SARS-COV-2(2019-NCOV) MAIN PROTEASE IN COMPLEX WITH COMPOUND 19 | PDB:7M8O | ||||
| Method | X-ray diffraction | Resolution | 2.44 Å | Mutation | No | [55] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSDMLN51 PNYEDLLIRK 61 SNHNFLVQAG71 NVQLRVIGHS81 MQNCVLKLKV91 DTANPKTPKY101 KFVRIQPGQT 111 FSVLACYNGS121 PSGVYQCAMR131 PNFTIKGSFL141 NGSCGSVGFN151 IDYDCVSFCY 161 MHHMELPTGV171 HAGTDLEGNF181 YGPFVDRQTA191 QAAGTDTTIT201 VNVLAWLYAA 211 VINGDRWFLN221 RFTTTLNDFN231 LVAMKYNYEP241 LTQDHVDILG251 PLSAQTGIAV 261 LDMCASLKEL271 LQNGMNGRTI281 LGSALLEDEF291 TPFDVVRQCS301 |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .YSM or .YSM2 or .YSM3 or :3YSM;style chemicals stick;color identity;select .A:24 or .A:25 or .A:26 or .A:27 or .A:41 or .A:49 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:172 or .A:187 or .A:188 or .A:189 or .A:190 or .A:191 or .A:192; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
THR24
4.712
THR25
3.350
THR26
2.702
LEU27
4.227
HIS41
2.965
MET49
4.800
TYR54
4.293
PHE140
2.479
LEU141
3.361
ASN142
2.812
GLY143
2.800
SER144
3.940
CYS145
3.131
|
|||||
| Ligand Name: Cbz-Gly(tBu)-Ala(tBu)-Ala((S)-2-oxopyrrolidin-3-yl)-ol | Ligand Info | |||||
| Structure Description | Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI18 | PDB:7RVR | ||||
| Method | X-ray diffraction | Resolution | 2.46 Å | Mutation | No | [39] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLAGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVTFQ |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7W5 or .7W52 or .7W53 or :37W5;style chemicals stick;color identity;select .A:27 or .A:41 or .A:49 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:172 or .A:187 or .A:188 or .A:189 or .A:190 or .A:191 or .A:192; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU27
4.833
HIS41
3.538
MET49
3.931
TYR54
4.444
PHE140
3.277
LEU141
3.489
ASN142
3.163
GLY143
3.391
SER144
3.445
CYS145
1.815
HIS163
2.667
HIS164
3.060
|
|||||
| Ligand Name: Cbz-Thr(tBu)-Ala(tBu)-Ala((S)-2-oxopyrrolidin-3-yl)-ol | Ligand Info | |||||
| Structure Description | Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI16 | PDB:7RVQ | ||||
| Method | X-ray diffraction | Resolution | 2.48 Å | Mutation | No | [39] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQAMR131 PNFTIKGSFL141 NGSCGSVGFN151 IDYDCVSFCY 161 MHHMELPTGV171 HAGTDLEGNF181 YGPFVDRQTA191 QAAGTDTTIT201 VNVLAWLYAA 211 VINGDRWFLN221 RFTTTLNDFN231 LVAMKYNYEP241 LTQDHVDILG251 PLSAQTGIAV 261 LDMCASLKEL271 LQNGMNGRTI281 LGSALLEDEF291 TPFDVVRQSG302 VTFQ |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7VW or .7VW2 or .7VW3 or :37VW;style chemicals stick;color identity;select .A:41 or .A:49 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:172 or .A:187 or .A:188 or .A:189 or .A:190 or .A:191 or .A:192; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS41
3.680
MET49
3.526
TYR54
4.432
PHE140
3.696
LEU141
3.331
ASN142
3.119
GLY143
3.752
SER144
3.486
CYS145
1.821
HIS163
2.770
HIS164
2.726
|
|||||
| Ligand Name: (1R,2S,5S)-N-[(1S,2S)-1-(1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-[(2S)-2-(methanesulfonamido)-3-methylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide | Ligand Info | |||||
| Structure Description | Structure of SARS-CoV-2 main protease in complex with a covalent inhibitor | PDB:7RFU | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [37] |
| PDB Sequence |
GFRKMAFPSG
11 KVEGCMVQVT21 CGTTTLNGLW31 LDDVVYCPRH41 VICTSEDMLN51 PNYEDLLIRK 61 SNHNFLVQAG71 NVQLRVIGHS81 MQNCVLKLKV91 DTANPKTPKY101 KFVRIQPGQT 111 FSVLACYNGS121 PSGVYQCAMR131 PNFTIKGSFL141 NGSCGSVGFN151 IDYDCVSFCY 161 MHHMELPTGV171 HAGTDLEGNF181 YGPFVDRQTA191 QAAGTDTTIT201 VNVLAWLYAA 211 VINGDRWFLN221 RFTTTLNDFN231 LVAMKYNYEP241 LTQDHVDILG251 PLSAQTGIAV 261 LDMCASLKEL271 LQNGMNGRTI281 LGSALLEDEF291 TPFDVVRQC
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4YG or .4YG2 or .4YG3 or :34YG;style chemicals stick;color identity;select .A:25 or .A:27 or .A:41 or .A:42 or .A:44 or .A:45 or .A:46 or .A:49 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:172 or .A:186 or .A:187 or .A:188 or .A:189 or .A:190 or .A:191 or .A:192; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
THR25
3.427
LEU27
3.832
HIS41
2.263
VAL42
4.247
CYS44
2.911
THR45
4.381
SER46
3.337
MET49
2.871
TYR54
3.436
PHE140
2.470
LEU141
2.673
ASN142
2.671
GLY143
3.026
SER144
3.030
CYS145
1.859
|
|||||
| Ligand Name: (1R,2S,5S)-N-[(2S,3R)-4-(benzylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide | Ligand Info | |||||
| Structure Description | Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI36 | PDB:7S72 | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [50] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICNPNYED56 LLIRKSNHNF 66 LVQAGNVQLR76 VIGHSMQNCV86 LKLKVDTANP96 KTPKYKFVRI106 QPGQTFSVLA 116 CYNGSPSGVY126 QCAMRPNFTI136 KGSFLNGSCG146 SVGFNIDYDC156 VSFCYMHHME 166 LPTGVHAGTD176 LAGNFYGPFV186 DRQTAQAAGT196 DTTITVNVLA206 WLYAAVINGD 216 RWFLNRFTTT226 LNDFNLVAMK236 YNYEPLTQDH246 VDILGPLSAQ256 TGIAVLDMCA 266 SLKELLQNGM276 NGRTILGSAL286 LEDEFTPFDV296 VRQCSGVTFQ306 |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .8I0 or .8I02 or .8I03 or :38I0;style chemicals stick;color identity;select .A:24 or .A:25 or .A:26 or .A:27 or .A:41 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:172 or .A:186 or .A:187 or .A:188 or .A:189 or .A:190 or .A:192; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
THR24
3.401
THR25
3.459
THR26
3.296
LEU27
4.321
HIS41
2.559
TYR54
4.146
PHE140
3.552
LEU141
3.475
ASN142
3.223
GLY143
2.920
SER144
2.919
CYS145
1.809
HIS163
2.576
|
|||||
| Ligand Name: (2R)-2-(4-tert-butyl-N-ethylsulfonylanilino)-N-cyclohexyl-2-pyridin-3-ylacetamide | Ligand Info | |||||
| Structure Description | Crystal Structure of SARS-CoV-2 Main Protease (3CLpro/Mpro) Covalently Bound to Compound C63 | PDB:7MLG | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [97] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVT |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ZJ1 or .ZJ12 or .ZJ13 or :3ZJ1;style chemicals stick;color identity;select .A:41 or .A:44 or .A:49 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:172 or .A:187 or .A:188 or .A:189; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (4~{R})-~{N}-(4-iodophenyl)-2-oxidanylidene-3,4-dihydro-1~{H}-quinoline-4-carboxamide | Ligand Info | |||||
| Structure Description | Identification of low micromolar SARS-CoV-2 Mpro inhibitors from hits identified by in silico screens | PDB:7P2G | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [98] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVTF |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4N0 or .4N02 or .4N03 or :34N0;style chemicals stick;color identity;select .A:41 or .A:49 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:172 or .A:187 or .A:188 or .A:189; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: Cbz-aMeVal-Ala(tBu)-Ala((S)-2-oxopyrrolidin-3-yl)-ol | Ligand Info | |||||
| Structure Description | Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI21 | PDB:7RVU | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [39] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTMLNPN53 YEDLLIRKSN 63 HNFLVQAGNV73 QLRVIGHSMQ83 NCVLKLKVDT93 ANPKTPKYKF103 VRIQPGQTFS 113 VLACYNGSPS123 GVYQCAMRPN133 FTIKGSFLNG143 SCGSVGFNID153 YDCVSFCYMH 163 HMELPTGVHA173 GTDLAGNFYG183 PFVDRQTAQA193 AGTDTTITVN203 VLAWLYAAVI 213 NGDRWFLNRF223 TTTLNDFNLV233 AMKYNYEPLT243 QDHVDILGPL253 SAQTGIAVLD 263 MCASLKELLQ273 NGMNGRTILG283 SALLEDEFTP293 FDVVRQCSGV303 TFQ |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7XT or .7XT2 or .7XT3 or :37XT;style chemicals stick;color identity;select .A:41 or .A:49 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:172 or .A:187 or .A:188 or .A:189 or .A:190 or .A:191 or .A:192; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS41
3.490
MET49
4.048
TYR54
4.221
PHE140
3.475
LEU141
3.802
ASN142
3.936
GLY143
3.372
SER144
3.281
CYS145
1.830
HIS163
1.303
HIS164
2.882
|
|||||
| Ligand Name: N-[(2S)-1-[[(2S)-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide | Ligand Info | |||||
| Structure Description | Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI28 | PDB:7RW1 | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [39] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTNPNYE55 DLLIRKSNHN 65 FLVQAGNVQL75 RVIGHSMQNC85 VLKLKVDTAN95 PKTPKYKFVR105 IQPGQTFSVL 115 ACYNGSPSGV125 YQCAMRPNFT135 IKGSFLNGSC145 GSVGFNIDYD155 CVSFCYMHHM 165 ELPTGVHAGT175 DLAGNFYGPF185 VDRQTAQAAG195 TDTTITVNVL205 AWLYAAVING 215 DRWFLNRFTT225 TLNDFNLVAM235 KYNYEPLTQD245 HVDILGPLSA255 QTGIAVLDMC 265 ASLKELLQNG275 MNGRTILGSA285 LLEDEFTPFD295 VVRQCSGVTF305 Q |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .800 or .8002 or .8003 or :3800;style chemicals stick;color identity;select .A:41 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:172 or .A:187 or .A:188 or .A:189 or .A:190 or .A:191 or .A:192 or .A:193; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS41
3.544
TYR54
4.528
PHE140
3.485
LEU141
3.434
ASN142
3.332
GLY143
3.421
SER144
3.340
CYS145
1.807
HIS163
3.046
HIS164
2.942
MET165
3.464
|
|||||
| Ligand Name: N-[N-[(Phenylmethoxy)carbonyl]-L-leucyl]-L-norleucinol | Ligand Info | |||||
| Structure Description | Structure of SARS-CoV-2 Main Protease bound to Calpeptin. | PDB:7AKU | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [3] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVTF |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .RN2 or .RN22 or .RN23 or :3RN2;style chemicals stick;color identity;select .A:27 or .A:41 or .A:44 or .A:49 or .A:52 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:172 or .A:181 or .A:186 or .A:187 or .A:188 or .A:189; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU27
3.967
HIS41
2.760
CYS44
4.717
MET49
2.390
PRO52
4.673
TYR54
3.790
PHE140
3.194
LEU141
2.826
ASN142
2.539
GLY143
2.469
SER144
2.648
CYS145
1.817
|
|||||
| Ligand Name: Triglycidyl isocyanurate, (S,S,S)- | Ligand Info | |||||
| Structure Description | Structure of SARS-CoV-2 Main Protease bound to Triglycidyl isocyanurate. | PDB:7AQJ | ||||
| Method | X-ray diffraction | Resolution | 2.59 Å | Mutation | No | [3] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVTF |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .RV8 or .RV82 or .RV83 or :3RV8;style chemicals stick;color identity;select .A:25 or .A:26 or .A:27 or .A:41 or .A:49 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:172 or .A:188 or .A:189; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (1R,2S,5S)-N-[(2S,3R)-4-(butylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide | Ligand Info | |||||
| Structure Description | Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI34 | PDB:7S70 | ||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | No | [50] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICNPNYED56 LLIRKSNHNF 66 LVQAGNVQLR76 VIGHSMQNCV86 LKLKVDTANP96 KTPKYKFVRI106 QPGQTFSVLA 116 CYNGSPSGVY126 QCAMRPNFTI136 KGSFLNGSCG146 SVGFNIDYDC156 VSFCYMHHME 166 LPTGVHAGTD176 LAGNFYGPFV186 DRQTAQAAGT196 DTTITVNVLA206 WLYAAVINGD 216 RWFLNRFTTT226 LNDFNLVAMK236 YNYEPLTQDH246 VDILGPLSAQ256 TGIAVLDMCA 266 SLKELLQNGM276 NGRTILGSAL286 LEDEFTPFDV296 VRQCSGVTFQ306 |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .8H3 or .8H32 or .8H33 or :38H3;style chemicals stick;color identity;select .A:24 or .A:25 or .A:26 or .A:27 or .A:41 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:172 or .A:187 or .A:188 or .A:189 or .A:190 or .A:191 or .A:192; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
THR24
3.838
THR25
3.553
THR26
3.104
LEU27
4.345
HIS41
2.629
TYR54
4.297
PHE140
3.129
LEU141
3.314
ASN142
3.379
GLY143
2.829
SER144
2.643
CYS145
1.802
HIS163
2.734
|
|||||
| Ligand Name: N-([1,1'-biphenyl]-4-yl)-N-[(1R)-2-oxo-2-{[(1S)-1-phenylethyl]amino}-1-(pyridin-3-yl)ethyl]furan-2-carboxamide | Ligand Info | |||||
| Structure Description | Crystal structure of the SARS-CoV-2 (COVID-19) main protease in complex with noncovalent inhibitor Jun8-76-3A | PDB:7KX5 | ||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | No | [95] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGV |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .X7V or .X7V2 or .X7V3 or :3X7V;style chemicals stick;color identity;select .A:25 or .A:26 or .A:27 or .A:41 or .A:44 or .A:45 or .A:48 or .A:49 or .A:52 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:172 or .A:187 or .A:188 or .A:189; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
THR25
3.778
THR26
3.205
LEU27
3.491
HIS41
3.182
CYS44
3.212
THR45
4.834
ASP48
4.451
MET49
3.667
PRO52
4.109
TYR54
3.377
PHE140
3.134
LEU141
3.152
|
|||||
| Ligand Name: D-Phenylalanyl-N-[(3s)-6-Carbamimidamido-1-Chloro-2-Oxohexan-3-Yl]-L-Phenylalaninamide | Ligand Info | |||||
| Structure Description | SARS-CoV-2 Main Protease (Mpro) in Complex with Covalent Inhibitor dFFR | PDB:7MAT | ||||
| Method | X-ray diffraction | Resolution | 2.74 Å | Mutation | No | [99] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVT |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .H37 or .H372 or .H373 or :3H37;style chemicals stick;color identity;select .A:24 or .A:25 or .A:26 or .A:27 or .A:41 or .A:49 or .A:119 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:181 or .A:186 or .A:187 or .A:188 or .A:189 or .A:190 or .A:192; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
THR24
4.691
THR25
2.367
THR26
2.615
LEU27
3.287
HIS41
2.540
MET49
2.703
ASN119
4.334
LEU141
4.969
ASN142
3.298
GLY143
2.353
SER144
3.814
CYS145
2.006
|
|||||
| Ligand Name: Cbz-Aib-Ala(tBu)-Ala((S)-2-oxopyrrolidin-3-yl)-ol | Ligand Info | |||||
| Structure Description | Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI22 | PDB:7RVV | ||||
| Method | X-ray diffraction | Resolution | 3.00 Å | Mutation | No | [39] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTMLNPN53 YEDLLIRKSN 63 HNFLVQAGNV73 QLRVIGHSMQ83 NCVLKLKVDT93 ANPKTPKYKF103 VRIQPGQTFS 113 VLACYNGSPS123 GVYQCAMRPN133 FTIKGSFLNG143 SCGSVGFNID153 YDCVSFCYMH 163 HMELPTGVHA173 GTDLAGNFYG183 PFVDRQTAQA193 AGTDTTITVN203 VLAWLYAAVI 213 NGDRWFLNRF223 TTTLNDFNLV233 AMKYNYEPLT243 QDHVDILGPL253 SAQTGIAVLD 263 MCASLKELLQ273 NGMNGRTILG283 SALLEDEFTP293 FDVVRQCSGV303 TFQ |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7Y2 or .7Y22 or .7Y23 or :37Y2;style chemicals stick;color identity;select .A:27 or .A:41 or .A:49 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:168 or .A:172 or .A:187 or .A:188 or .A:189 or .A:190 or .A:191 or .A:192; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU27
4.630
HIS41
4.233
MET49
3.546
TYR54
4.433
PHE140
3.394
LEU141
2.958
ASN142
4.030
GLY143
4.555
SER144
4.276
CYS145
1.816
HIS163
1.302
|
|||||
| Ligand Name: N-(2-phenoxyethyl)methanethioamide | Ligand Info | |||||
| Structure Description | Viral protease | PDB:7E6K | ||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | No | [100] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVTF |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .HYR or .HYR2 or .HYR3 or :3HYR;style chemicals stick;color identity;select .A:25 or .A:26 or .A:27 or .A:41 or .A:44 or .A:45 or .A:49 or .A:50 or .A:52 or .A:54 or .A:100 or .A:101 or .A:102 or .A:142 or .A:143 or .A:144 or .A:145 or .A:156 or .A:157 or .A:164 or .A:165 or .A:186 or .A:187 or .A:188 or .A:189 or .A:192; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
THR25
4.878
THR26
4.633
LEU27
4.288
HIS41
3.350
CYS44
1.811
THR45
3.809
MET49
3.424
LEU50
3.742
PRO52
3.357
TYR54
3.180
LYS100
3.330
TYR101
3.547
LYS102
3.323
|
|||||
| Ligand Name: Penicillin derivative (open form) | Ligand Info | |||||
| Structure Description | SARS-CoV-2 main protease (Mpro) covalently modified with a penicillin derivative | PDB:7Z59 | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [101] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVTF |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .IFO or .IFO2 or .IFO3 or :3IFO;style chemicals stick;color identity;select .A:41 or .A:44 or .A:49 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:187 or .A:188 or .A:189; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: SARS-CoV MPro-IN-1 | Ligand Info | |||||
| Structure Description | The crystal structure of COVID-19 main protease in complex with an inhibitor 11b | PDB:6M0K | ||||
| Method | X-ray diffraction | Resolution | 1.50 Å | Mutation | No | [102] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVT |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .FJC or .FJC2 or .FJC3 or :3FJC;style chemicals stick;color identity;select .A:27 or .A:41 or .A:49 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:172 or .A:186 or .A:187 or .A:188 or .A:189 or .A:190 or .A:192; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU27
4.899
HIS41
3.791
MET49
3.322
PHE140
3.258
LEU141
3.848
ASN142
3.577
GLY143
3.283
SER144
3.403
CYS145
1.811
HIS163
2.714
HIS164
3.288
|
|||||
| Ligand Name: (1R,2S)-2-({N-[(benzyloxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid | Ligand Info | |||||
| Structure Description | Structure of SARS-CoV-2 main protease in complex with GC376 | PDB:7TGR | ||||
| Method | X-ray diffraction | Resolution | 1.68 Å | Mutation | No | [103] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVT |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .B1S or .B1S2 or .B1S3 or :3B1S;style chemicals stick;color identity;select .A:27 or .A:41 or .A:49 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:172 or .A:186 or .A:187 or .A:188 or .A:189; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: WO2021219089, INSCoV-110A (1) | Ligand Info | |||||
| Structure Description | Crystal Structure of SARS-CoV-2 Main Protease (3CLpro/Mpro) Covalently Bound to Compound C7 | PDB:7MLF | ||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | No | [97] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVT |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .C7A or .C7A2 or .C7A3 or :3C7A;style chemicals stick;color identity;select .A:41 or .A:44 or .A:49 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:172 or .A:187 or .A:188 or .A:189; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-N-[(1S,2S)-1-(4-fluoro-1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide | Ligand Info | |||||
| Structure Description | Crystal structure of SARS-CoV-2 main protease in complex with an inhibitor TKB-245 | PDB:8DOX | ||||
| Method | X-ray diffraction | Resolution | 1.46 Å | Mutation | No | [104] |
| PDB Sequence |
GSGFRKMAFP
9 SGKVEGCMVQ19 VTCGTTTLNG29 LWLDDVVYCP39 RHVICTSEDM49 LNPNYEDLLI 59 RKSNHNFLVQ69 AGNVQLRVIG79 HSMQNCVLKL89 KVDTANPKTP99 KYKFVRIQPG 109 QTFSVLACYN119 GSPSGVYQCA129 MRPNFTIKGS139 FLNGSCGSVG149 FNIDYDCVSF 159 CYMHHMELPT169 GVHAGTDLEG179 NFYGPFVDRQ189 TAQAAGTDTT199 ITVNVLAWLY 209 AAVINGDRWF219 LNRFTTTLND229 FNLVAMKYNY239 EPLTQDHVDI249 LGPLSAQTGI 259 AVLDMCASLK269 ELLQNGMNGR279 TILGSALLED289 EFTPFDVVRQ299 CSG |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .T2L or .T2L2 or .T2L3 or :3T2L;style chemicals stick;color identity;select .A:25 or .A:27 or .A:41 or .A:42 or .A:44 or .A:49 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:172 or .A:186 or .A:187 or .A:188 or .A:189 or .A:190 or .A:191 or .A:192; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
THR25
3.603
LEU27
4.132
HIS41
2.822
VAL42
4.682
CYS44
3.896
MET49
3.130
TYR54
4.118
PHE140
3.450
LEU141
4.008
ASN142
3.414
GLY143
3.318
SER144
3.458
CYS145
1.779
HIS163
2.689
|
|||||
| Ligand Name: Unii-T5UX5skk2S | Ligand Info | |||||
| Structure Description | The crystal structure of COVID-19 main protease in complex with an inhibitor 11a | PDB:6LZE | ||||
| Method | X-ray diffraction | Resolution | 1.50 Å | Mutation | No | [102] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGV |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .FHR or .FHR2 or .FHR3 or :3FHR;style chemicals stick;color identity;select .A:27 or .A:41 or .A:44 or .A:49 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:172 or .A:186 or .A:187 or .A:188 or .A:189; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU27
4.885
HIS41
3.868
CYS44
4.905
MET49
3.828
TYR54
3.898
PHE140
3.187
LEU141
3.806
ASN142
3.849
GLY143
3.318
SER144
3.410
CYS145
1.791
|
|||||
| Ligand Name: cinnamoyl(E)-Phe-Leu-Ala(Unk)-al | Ligand Info | |||||
| Structure Description | SARS-CoV-2 3CLpro | PDB:7WOH | ||||
| Method | X-ray diffraction | Resolution | 1.72 Å | Mutation | No | [105] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGV |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5IW or .5IW2 or .5IW3 or :35IW;style chemicals stick;color identity;select .A:41 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:172 or .A:186 or .A:187 or .A:188 or .A:189 or .A:190 or .A:191; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS41
3.893
TYR54
4.634
PHE140
3.167
LEU141
3.900
ASN142
2.962
GLY143
3.225
SER144
3.305
CYS145
1.719
HIS163
2.652
HIS164
2.926
MET165
3.229
|
|||||
| Ligand Name: 2,2,2-trifluoro-N-[(2S)-1-[(1R,2S,5S)-2-[[(2S)-1-(4-fluoro-1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamothioyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide | Ligand Info | |||||
| Structure Description | Crystal structure of SARS-CoV-2 main protease in complex with inhibitor TKB-248 | PDB:8DPR | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [106] |
| PDB Sequence |
GSGFRKMAFP
9 SGKVEGCMVQ19 VTCGTTTLNG29 LWLDDVVYCP39 RHVICTSEDM49 LNPNYEDLLI 59 RKSNHNFLVQ69 AGNVQLRVIG79 HSMQNCVLKL89 KVDTANPKTP99 KYKFVRIQPG 109 QTFSVLACYN119 GSPSGVYQCA129 MRPNFTIKGS139 FLNGSCGSVG149 FNIDYDCVSF 159 CYMHHMELPT169 GVHAGTDLEG179 NFYGPFVDRQ189 TAQAAGTDTT199 ITVNVLAWLY 209 AAVINGDRWF219 LNRFTTTLND229 FNLVAMKYNY239 EPLTQDHVDI249 LGPLSAQTGI 259 AVLDMCASLK269 ELLQNGMNGR279 TILGSALLED289 EFTPFDVVRQ299 CSG |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .T43 or .T432 or .T433 or :3T43;style chemicals stick;color identity;select .A:25 or .A:27 or .A:41 or .A:42 or .A:44 or .A:49 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:172 or .A:186 or .A:187 or .A:188 or .A:189 or .A:190 or .A:191 or .A:192; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
THR25
3.521
LEU27
4.095
HIS41
3.113
VAL42
4.546
CYS44
3.792
MET49
3.616
TYR54
4.095
PHE140
3.738
LEU141
4.197
ASN142
3.454
GLY143
3.406
SER144
3.479
CYS145
1.869
HIS163
2.668
|
|||||
| Ligand Name: 2-(2-Methoxyethoxy)ethanol | Ligand Info | |||||
| Structure Description | Crystal structure of SARS-CoV-2 main protease in complex with an inhibitor TKB-198 | PDB:8DOY | ||||
| Method | X-ray diffraction | Resolution | 1.59 Å | Mutation | No | [107] |
| PDB Sequence |
GSGFRKMAFP
9 SGKVEGCMVQ19 VTCGTTTLNG29 LWLDDVVYCP39 RHVICTSEDM49 LNPNYEDLLI 59 RKSNHNFLVQ69 AGNVQLRVIG79 HSMQNCVLKL89 KVDTANPKTP99 KYKFVRIQPG 109 QTFSVLACYN119 GSPSGVYQCA129 MRPNFTIKGS139 FLNGSCGSVG149 FNIDYDCVSF 159 CYMHHMELPT169 GVHAGTDLEG179 NFYGPFVDRQ189 TAQAAGTDTT199 ITVNVLAWLY 209 AAVINGDRWF219 LNRFTTTLND229 FNLVAMKYNY239 EPLTQDHVDI249 LGPLSAQTGI 259 AVLDMCASLK269 ELLQNGMNGR279 TILGSALLED289 EFTPFDVVRQ299 CS |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .PG0 or .PG02 or .PG03 or :3PG0;style chemicals stick;color identity;select .A:3 or .A:4 or .A:5; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 7-fluoro-N-[(2S)-1-[[(1S,2S)-1-(4-fluoro-1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide | Ligand Info | |||||
| Structure Description | Crystal structure of SARS-CoV-2 main protease in complex with an inhibitor TKB-198 | PDB:8DOY | ||||
| Method | X-ray diffraction | Resolution | 1.59 Å | Mutation | No | [107] |
| PDB Sequence |
GSGFRKMAFP
9 SGKVEGCMVQ19 VTCGTTTLNG29 LWLDDVVYCP39 RHVICTSEDM49 LNPNYEDLLI 59 RKSNHNFLVQ69 AGNVQLRVIG79 HSMQNCVLKL89 KVDTANPKTP99 KYKFVRIQPG 109 QTFSVLACYN119 GSPSGVYQCA129 MRPNFTIKGS139 FLNGSCGSVG149 FNIDYDCVSF 159 CYMHHMELPT169 GVHAGTDLEG179 NFYGPFVDRQ189 TAQAAGTDTT199 ITVNVLAWLY 209 AAVINGDRWF219 LNRFTTTLND229 FNLVAMKYNY239 EPLTQDHVDI249 LGPLSAQTGI 259 AVLDMCASLK269 ELLQNGMNGR279 TILGSALLED289 EFTPFDVVRQ299 CS |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .T1X or .T1X2 or .T1X3 or :3T1X;style chemicals stick;color identity;select .A:25 or .A:27 or .A:41 or .A:42 or .A:44 or .A:49 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:172 or .A:187 or .A:188 or .A:189 or .A:190 or .A:191; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
THR25
3.362
LEU27
4.148
HIS41
3.149
VAL42
4.745
CYS44
4.516
MET49
3.398
TYR54
4.708
PHE140
3.298
LEU141
3.666
ASN142
3.808
GLY143
3.443
SER144
3.434
CYS145
1.874
|
|||||
| Ligand Name: (1R,2S)-2-((S)-2-(((adamantan-1-ylmethoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid | Ligand Info | |||||
| Structure Description | 1.50 A resolution structure of SARS-CoV-2 3CL protease in complex with inhibitor 2k | PDB:7LKT | ||||
| Method | X-ray diffraction | Resolution | 1.50 Å | Mutation | No | [11] |
| PDB Sequence |
RKMAFPSGKV
13 EGCMVQVTCG23 TTTLNGLWLD33 DVVYCPRHVI43 CTSEDMLNPN53 YEDLLIRKSN 63 HNFLVQAGNV73 QLRVIGHSMQ83 NCVLKLKVDT93 ANPKTPKYKF103 VRIQPGQTFS 113 VLACYNGSPS123 GVYQCAMRPN133 FTIKGSFLNG143 SCGSVGFNID153 YDCVSFCYMH 163 HMELPTGVHA173 GTDLEGNFYG183 PFVDRQTAQA193 AGTDTTITVN203 VLAWLYAAVI 213 NGDRWFLNRF223 TTTLNDFNLV233 AMKYNYEPLT243 QDHVDILGPL253 SAQTGIAVLD 263 MCASLKELLQ273 NGMNGRTILG283 SALLEDEFTP293 FDVVRQC
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .Y4V or .Y4V2 or .Y4V3 or :3Y4V;style chemicals stick;color identity;select .A:27 or .A:41 or .A:49 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:172 or .A:186 or .A:187 or .A:188 or .A:189 or .A:190 or .A:191; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU27
4.610
HIS41
2.864
MET49
3.902
TYR54
3.929
PHE140
3.386
LEU141
3.857
ASN142
3.277
GLY143
4.501
SER144
3.859
CYS145
1.803
HIS163
2.816
HIS164
3.026
|
|||||
| Ligand Name: (1S,2S)-2-((S)-2-(((adamantan-1-ylmethoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid | Ligand Info | |||||
| Structure Description | 1.50 A resolution structure of SARS-CoV-2 3CL protease in complex with inhibitor 2k | PDB:7LKT | ||||
| Method | X-ray diffraction | Resolution | 1.50 Å | Mutation | No | [11] |
| PDB Sequence |
RKMAFPSGKV
13 EGCMVQVTCG23 TTTLNGLWLD33 DVVYCPRHVI43 CTSEDMLNPN53 YEDLLIRKSN 63 HNFLVQAGNV73 QLRVIGHSMQ83 NCVLKLKVDT93 ANPKTPKYKF103 VRIQPGQTFS 113 VLACYNGSPS123 GVYQCAMRPN133 FTIKGSFLNG143 SCGSVGFNID153 YDCVSFCYMH 163 HMELPTGVHA173 GTDLEGNFYG183 PFVDRQTAQA193 AGTDTTITVN203 VLAWLYAAVI 213 NGDRWFLNRF223 TTTLNDFNLV233 AMKYNYEPLT243 QDHVDILGPL253 SAQTGIAVLD 263 MCASLKELLQ273 NGMNGRTILG283 SALLEDEFTP293 FDVVRQC
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .Y7M or .Y7M2 or .Y7M3 or :3Y7M;style chemicals stick;color identity;select .A:41 or .A:49 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:172 or .A:187 or .A:188 or .A:189 or .A:190 or .A:191; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS41
3.663
MET49
3.774
TYR54
4.111
PHE140
3.407
LEU141
3.879
ASN142
3.367
GLY143
3.310
SER144
3.300
CYS145
1.809
HIS163
2.797
HIS164
2.949
|
|||||
| Ligand Name: (1R,2S)-1-hydroxy-2-((S)-4-methyl-2-(((((1s,4S)-4-propylcyclohexyl)methoxy)carbonyl)amino)pentanamido)-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid | Ligand Info | |||||
| Structure Description | Structure of SARS-CoV-2 3CL protease in complex with inhibitor 8b | PDB:7LZT | ||||
| Method | X-ray diffraction | Resolution | 1.55 Å | Mutation | No | [12] |
| PDB Sequence |
GFRKMAFPSG
11 KVEGCMVQVT21 CGTTTLNGLW31 LDDVVYCPRH41 VICTSEDMLN51 PNYEDLLIRK 61 SNHNFLVQAG71 NVQLRVIGHS81 MQNCVLKLKV91 DTANPKTPKY101 KFVRIQPGQT 111 FSVLACYNGS121 PSGVYQCAMR131 PNFTIKGSFL141 NGSCGSVGFN151 IDYDCVSFCY 161 MHHMELPTGV171 HAGTDLEGNF181 YGPFVDRQTA191 QAAGTDTTIT201 VNVLAWLYAA 211 VINGDRWFLN221 RFTTTLNDFN231 LVAMKYNYEP241 LTQDHVDILG251 PLSAQTGIAV 261 LDMCASLKEL271 LQNGMNGRTI281 LGSALLEDEF291 TPFDVVRQCS301 |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .YMY or .YMY2 or .YMY3 or :3YMY;style chemicals stick;color identity;select .A:27 or .A:41 or .A:49 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:172 or .A:187 or .A:188 or .A:189 or .A:190 or .A:191; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU27
4.591
HIS41
2.714
MET49
4.014
TYR54
3.914
PHE140
3.498
LEU141
3.894
ASN142
3.443
GLY143
4.536
SER144
3.972
CYS145
1.802
HIS163
2.762
|
|||||
| Ligand Name: (1S,2S)-1-hydroxy-2-((S)-4-methyl-2-(((((1s,4S)-4-propylcyclohexyl)methoxy)carbonyl)amino)pentanamido)-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid | Ligand Info | |||||
| Structure Description | Structure of SARS-CoV-2 3CL protease in complex with inhibitor 8b | PDB:7LZT | ||||
| Method | X-ray diffraction | Resolution | 1.55 Å | Mutation | No | [12] |
| PDB Sequence |
GFRKMAFPSG
11 KVEGCMVQVT21 CGTTTLNGLW31 LDDVVYCPRH41 VICTSEDMLN51 PNYEDLLIRK 61 SNHNFLVQAG71 NVQLRVIGHS81 MQNCVLKLKV91 DTANPKTPKY101 KFVRIQPGQT 111 FSVLACYNGS121 PSGVYQCAMR131 PNFTIKGSFL141 NGSCGSVGFN151 IDYDCVSFCY 161 MHHMELPTGV171 HAGTDLEGNF181 YGPFVDRQTA191 QAAGTDTTIT201 VNVLAWLYAA 211 VINGDRWFLN221 RFTTTLNDFN231 LVAMKYNYEP241 LTQDHVDILG251 PLSAQTGIAV 261 LDMCASLKEL271 LQNGMNGRTI281 LGSALLEDEF291 TPFDVVRQCS301 |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .YN1 or .YN12 or .YN13 or :3YN1;style chemicals stick;color identity;select .A:41 or .A:49 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:172 or .A:187 or .A:188 or .A:189 or .A:190 or .A:191; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS41
3.470
MET49
3.914
TYR54
3.958
PHE140
3.330
LEU141
4.054
ASN142
3.447
GLY143
3.366
SER144
3.427
CYS145
1.813
HIS163
2.765
HIS164
2.901
|
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| Ligand Name: (1R,2S)-2-((S)-2-((((4-fluorobenzyl)oxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid | Ligand Info | |||||
| Structure Description | Structure of SARS-CoV-2 3CL protease in complex with inhibitor 19b | PDB:7LZV | ||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | No | [12] |
| PDB Sequence |
RKMAFPSGKV
13 EGCMVQVTCG23 TTTLNGLWLD33 DVVYCPRHVI43 CTSEDMLNPN53 YEDLLIRKSN 63 HNFLVQAGNV73 QLRVIGHSMQ83 NCVLKLKVDT93 ANPKTPKYKF103 VRIQPGQTFS 113 VLACYNGSPS123 GVYQCAMRPN133 FTIKGSFLNG143 SCGSVGFNID153 YDCVSFCYMH 163 HMELPTGVHA173 GTDLEGNFYG183 PFVDRQTAQA193 AGTDTTITVN203 VLAWLYAAVI 213 NGDRWFLNRF223 TTTLNDFNLV233 AMKYNYEPLT243 QDHVDILGPL253 SAQTGIAVLD 263 MCASLKELLQ273 NGMNGRTILG283 SALLEDEFTP293 FDVVRQC
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .YLM or .YLM2 or .YLM3 or :3YLM;style chemicals stick;color identity;select .A:27 or .A:41 or .A:49 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:172 or .A:186 or .A:187 or .A:188 or .A:189 or .A:190 or .A:191; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU27
4.629
HIS41
2.972
MET49
4.596
TYR54
4.451
PHE140
3.329
LEU141
3.774
ASN142
3.665
GLY143
4.477
SER144
3.960
CYS145
1.804
HIS163
2.735
HIS164
2.999
|
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: (1S,2S)-2-((S)-2-((((4-fluorobenzyl)oxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid | Ligand Info | |||||
| Structure Description | Structure of SARS-CoV-2 3CL protease in complex with inhibitor 19b | PDB:7LZV | ||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | No | [12] |
| PDB Sequence |
RKMAFPSGKV
13 EGCMVQVTCG23 TTTLNGLWLD33 DVVYCPRHVI43 CTSEDMLNPN53 YEDLLIRKSN 63 HNFLVQAGNV73 QLRVIGHSMQ83 NCVLKLKVDT93 ANPKTPKYKF103 VRIQPGQTFS 113 VLACYNGSPS123 GVYQCAMRPN133 FTIKGSFLNG143 SCGSVGFNID153 YDCVSFCYMH 163 HMELPTGVHA173 GTDLEGNFYG183 PFVDRQTAQA193 AGTDTTITVN203 VLAWLYAAVI 213 NGDRWFLNRF223 TTTLNDFNLV233 AMKYNYEPLT243 QDHVDILGPL253 SAQTGIAVLD 263 MCASLKELLQ273 NGMNGRTILG283 SALLEDEFTP293 FDVVRQC
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .YLS or .YLS2 or .YLS3 or :3YLS;style chemicals stick;color identity;select .A:27 or .A:41 or .A:49 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:172 or .A:186 or .A:187 or .A:188 or .A:189; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: (1R,2S)-2-((S)-2-(((((1R,3s,5S)-bicyclo[3.3.1]nonan-3-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid | Ligand Info | |||||
| Structure Description | 1.65 A resolution structure of SARS-CoV-2 3CL protease in complex with inhibitor 2a | PDB:7LKR | ||||
| Method | X-ray diffraction | Resolution | 1.65 Å | Mutation | No | [11] |
| PDB Sequence |
KMAFPSGKVE
14 GCMVQVTCGT24 TTLNGLWLDD34 VVYCPRHVIC44 TSEDMLNPNY54 EDLLIRKSNH 64 NFLVQAGNVQ74 LRVIGHSMQN84 CVLKLKVDTA94 NPKTPKYKFV104 RIQPGQTFSV 114 LACYNGSPSG124 VYQCAMRPNF134 TIKGSFLNGS144 CGSVGFNIDY154 DCVSFCYMHH 164 MELPTGVHAG174 TDLEGNFYGP184 FVDRQTAQAA194 GTDTTITVNV204 LAWLYAAVIN 214 GDRWFLNRFT224 TTLNDFNLVA234 MKYNYEPLTQ244 DHVDILGPLS254 AQTGIAVLDM 264 CASLKELLQN274 GMNGRTILGS284 ALLEDEFTPF294 DVVRQC
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .Y4D or .Y4D2 or .Y4D3 or :3Y4D;style chemicals stick;color identity;select .A:27 or .A:41 or .A:49 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:172 or .A:186 or .A:187 or .A:188 or .A:189; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: (1S,2S)-2-((S)-2-(((((1R,3s,5S)-bicyclo[3.3.1]nonan-3-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid | Ligand Info | |||||
| Structure Description | 1.65 A resolution structure of SARS-CoV-2 3CL protease in complex with inhibitor 2a | PDB:7LKR | ||||
| Method | X-ray diffraction | Resolution | 1.65 Å | Mutation | No | [11] |
| PDB Sequence |
KMAFPSGKVE
14 GCMVQVTCGT24 TTLNGLWLDD34 VVYCPRHVIC44 TSEDMLNPNY54 EDLLIRKSNH 64 NFLVQAGNVQ74 LRVIGHSMQN84 CVLKLKVDTA94 NPKTPKYKFV104 RIQPGQTFSV 114 LACYNGSPSG124 VYQCAMRPNF134 TIKGSFLNGS144 CGSVGFNIDY154 DCVSFCYMHH 164 MELPTGVHAG174 TDLEGNFYGP184 FVDRQTAQAA194 GTDTTITVNV204 LAWLYAAVIN 214 GDRWFLNRFT224 TTLNDFNLVA234 MKYNYEPLTQ244 DHVDILGPLS254 AQTGIAVLDM 264 CASLKELLQN274 GMNGRTILGS284 ALLEDEFTPF294 DVVRQC
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .Y5S or .Y5S2 or .Y5S3 or :3Y5S;style chemicals stick;color identity;select .A:27 or .A:41 or .A:49 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:172 or .A:186 or .A:187 or .A:188 or .A:189; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: N-{(2S,3R)-4-(benzylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-N~2~-[(benzyloxy)carbonyl]-L-leucinamide | Ligand Info | |||||
| Structure Description | 1.65 A resolution structure of SARS-CoV-2 3CL protease in complex with a deuterated GC376 alpha-ketoamide analog (compound 5) | PDB:7K0F | ||||
| Method | X-ray diffraction | Resolution | 1.65 Å | Mutation | No | [108] |
| PDB Sequence |
RKMAFPSGKV
13 EGCMVQVTCG23 TTTLNGLWLD33 DVVYCPRHVI43 CTSEDMLNPN53 YEDLLIRKSN 63 HNFLVQAGNV73 QLRVIGHSMQ83 NCVLKLKVDT93 ANPKTPKYKF103 VRIQPGQTFS 113 VLACYNGSPS123 GVYQCAMRPN133 FTIKGSFLNG143 SCGSVGFNID153 YDCVSFCYMH 163 HMELPTGVHA173 GTDLEGNFYG183 PFVDRQTAQA193 AGTDTTITVN203 VLAWLYAAVI 213 NGDRWFLNRF223 TTTLNDFNLV233 AMKYNYEPLT243 QDHVDILGPL253 SAQTGIAVLD 263 MCASLKELLQ273 NGMNGRTILG283 SALLEDEFTP293 FDVVRQC
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .VR4 or .VR42 or .VR43 or :3VR4;style chemicals stick;color identity;select .A:26 or .A:27 or .A:41 or .A:49 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:172 or .A:186 or .A:187 or .A:188 or .A:189 or .A:190 or .A:191; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
THR26
3.359
LEU27
4.207
HIS41
2.608
MET49
4.844
TYR54
4.474
PHE140
3.294
LEU141
3.755
ASN142
3.062
GLY143
2.886
SER144
3.136
CYS145
1.837
HIS163
2.741
|
|||||
| Ligand Name: [(1~{S},2~{R})-2-[4,4-bis(fluoranyl)cyclohexyl]cyclopropyl]methyl ~{N}-[(2~{S})-1-[[(1~{R},2~{S})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate | Ligand Info | |||||
| Structure Description | Structure of SARS-CoV-2 3CL protease in complex with the cyclopropane based inhibitor 17d | PDB:8CZX | ||||
| Method | X-ray diffraction | Resolution | 1.65 Å | Mutation | No | [10] |
| PDB Sequence |
GFRKMAFPSG
11 KVEGCMVQVT21 CGTTTLNGLW31 LDDVVYCPRH41 VICTSEDMLN51 PNYEDLLIRK 61 SNHNFLVQAG71 NVQLRVIGHS81 MQNCVLKLKV91 DTANPKTPKY101 KFVRIQPGQT 111 FSVLACYNGS121 PSGVYQCAMR131 PNFTIKGSFL141 NGSCGSVGFN151 IDYDCVSFCY 161 MHHMELPTGV171 HAGTDLEGNF181 YGPFVDRQTA191 QAAGTDTTIT201 VNVLAWLYAA 211 VINGDRWFLN221 RFTTTLNDFN231 LVAMKYNYEP241 LTQDHVDILG251 PLSAQTGIAV 261 LDMCASLKEL271 LQNGMNGRTI281 LGSALLEDEF291 TPFDVVRQC
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .P8C or .P8C2 or .P8C3 or :3P8C;style chemicals stick;color identity;select .A:27 or .A:41 or .A:49 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:172 or .A:186 or .A:187 or .A:188 or .A:189 or .A:190 or .A:191; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU27
4.403
HIS41
3.003
MET49
4.394
TYR54
4.487
PHE140
3.347
LEU141
3.943
ASN142
3.463
GLY143
4.528
SER144
3.894
CYS145
1.798
HIS163
2.768
HIS164
2.897
|
|||||
| Ligand Name: [(1~{S},2~{R})-2-[4,4-bis(fluoranyl)cyclohexyl]cyclopropyl]methyl ~{N}-[(2~{S})-1-[[(1~{S},2~{S})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate | Ligand Info | |||||
| Structure Description | Structure of SARS-CoV-2 3CL protease in complex with the cyclopropane based inhibitor 17d | PDB:8CZX | ||||
| Method | X-ray diffraction | Resolution | 1.65 Å | Mutation | No | [10] |
| PDB Sequence |
GFRKMAFPSG
11 KVEGCMVQVT21 CGTTTLNGLW31 LDDVVYCPRH41 VICTSEDMLN51 PNYEDLLIRK 61 SNHNFLVQAG71 NVQLRVIGHS81 MQNCVLKLKV91 DTANPKTPKY101 KFVRIQPGQT 111 FSVLACYNGS121 PSGVYQCAMR131 PNFTIKGSFL141 NGSCGSVGFN151 IDYDCVSFCY 161 MHHMELPTGV171 HAGTDLEGNF181 YGPFVDRQTA191 QAAGTDTTIT201 VNVLAWLYAA 211 VINGDRWFLN221 RFTTTLNDFN231 LVAMKYNYEP241 LTQDHVDILG251 PLSAQTGIAV 261 LDMCASLKEL271 LQNGMNGRTI281 LGSALLEDEF291 TPFDVVRQC
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .PJR or .PJR2 or .PJR3 or :3PJR;style chemicals stick;color identity;select .A:41 or .A:49 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:172 or .A:186 or .A:187 or .A:188 or .A:189 or .A:190 or .A:191; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS41
3.805
MET49
4.464
TYR54
4.381
PHE140
3.264
LEU141
3.841
ASN142
3.473
GLY143
3.364
SER144
3.379
CYS145
1.809
HIS163
2.729
HIS164
2.935
|
|||||
| Ligand Name: [(1~{S},2~{R})-2-cyclohexylcyclopropyl]methyl ~{N}-[(2~{S})-1-[[(1~{R},2~{S})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate | Ligand Info | |||||
| Structure Description | Structure of SARS-CoV-2 3CL protease in complex with the cyclopropane based inhibitor 15d | PDB:8CZW | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [10] |
| PDB Sequence |
GFRKMAFPSG
11 KVEGCMVQVT21 CGTTTLNGLW31 LDDVVYCPRH41 VICTSEDMLN51 PNYEDLLIRK 61 SNHNFLVQAG71 NVQLRVIGHS81 MQNCVLKLKV91 DTANPKTPKY101 KFVRIQPGQT 111 FSVLACYNGS121 PSGVYQCAMR131 PNFTIKGSFL141 NGSCGSVGFN151 IDYDCVSFCY 161 MHHMELPTGV171 HAGTDLEGNF181 YGPFVDRQTA191 QAAGTDTTIT201 VNVLAWLYAA 211 VINGDRWFLN221 RFTTTLNDFN231 LVAMKYNYEP241 LTQDHVDILG251 PLSAQTGIAV 261 LDMCASLKEL271 LQNGMNGRTI281 LGSALLEDEF291 TPFDVVRQC
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .P8L or .P8L2 or .P8L3 or :3P8L;style chemicals stick;color identity;select .A:27 or .A:41 or .A:49 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:172 or .A:186 or .A:187 or .A:188 or .A:189 or .A:190 or .A:191; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU27
4.467
HIS41
2.894
MET49
3.937
TYR54
4.616
PHE140
3.338
LEU141
3.866
ASN142
3.243
GLY143
4.548
SER144
3.873
CYS145
1.803
HIS163
2.783
HIS164
2.986
|
|||||
| Ligand Name: [(1~{S},2~{R})-2-cyclohexylcyclopropyl]methyl ~{N}-[(2~{S})-1-[[(1~{S},2~{S})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate | Ligand Info | |||||
| Structure Description | Structure of SARS-CoV-2 3CL protease in complex with the cyclopropane based inhibitor 15d | PDB:8CZW | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [10] |
| PDB Sequence |
GFRKMAFPSG
11 KVEGCMVQVT21 CGTTTLNGLW31 LDDVVYCPRH41 VICTSEDMLN51 PNYEDLLIRK 61 SNHNFLVQAG71 NVQLRVIGHS81 MQNCVLKLKV91 DTANPKTPKY101 KFVRIQPGQT 111 FSVLACYNGS121 PSGVYQCAMR131 PNFTIKGSFL141 NGSCGSVGFN151 IDYDCVSFCY 161 MHHMELPTGV171 HAGTDLEGNF181 YGPFVDRQTA191 QAAGTDTTIT201 VNVLAWLYAA 211 VINGDRWFLN221 RFTTTLNDFN231 LVAMKYNYEP241 LTQDHVDILG251 PLSAQTGIAV 261 LDMCASLKEL271 LQNGMNGRTI281 LGSALLEDEF291 TPFDVVRQC
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .P8U or .P8U2 or .P8U3 or :3P8U;style chemicals stick;color identity;select .A:27 or .A:41 or .A:49 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:172 or .A:186 or .A:187 or .A:188 or .A:189 or .A:190 or .A:191; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU27
4.976
HIS41
3.819
MET49
4.040
TYR54
4.441
PHE140
3.159
LEU141
3.806
ASN142
3.281
GLY143
3.371
SER144
3.348
CYS145
1.812
HIS163
2.691
HIS164
2.936
|
|||||
| Ligand Name: (1R,2S)-1-hydroxy-2-((S)-4-methyl-2-(((((1s,4S)-4-propylcyclohexyl)oxy)carbonyl)amino)pentanamido)-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid | Ligand Info | |||||
| Structure Description | Structure of SARS-CoV-2 3CL protease in complex with inhibitor 3c | PDB:7LZY | ||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | No | [12] |
| PDB Sequence |
FRKMAFPSGK
12 VEGCMVQVTC22 GTTTLNGLWL32 DDVVYCPRHV42 ICTSEDMLNP52 NYEDLLIRKS 62 NHNFLVQAGN72 VQLRVIGHSM82 QNCVLKLKVD92 TANPKTPKYK102 FVRIQPGQTF 112 SVLACYNGSP122 SGVYQCAMRP132 NFTIKGSFLN142 GSCGSVGFNI152 DYDCVSFCYM 162 HHMELPTGVH172 AGTDLEGNFY182 GPFVDRQTAQ192 AAGTDTTITV202 NVLAWLYAAV 212 INGDRWFLNR222 FTTTLNDFNL232 VAMKYNYEPL242 TQDHVDILGP252 LSAQTGIAVL 262 DMCASLKELL272 QNGMNGRTIL282 GSALLEDEFT292 PFDVVRQCS
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .YMJ or .YMJ2 or .YMJ3 or :3YMJ;style chemicals stick;color identity;select .A:27 or .A:41 or .A:49 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:172 or .A:187 or .A:188 or .A:189 or .A:190 or .A:191; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU27
4.687
HIS41
2.689
MET49
3.704
TYR54
3.913
PHE140
3.699
LEU141
4.151
ASN142
3.254
GLY143
4.659
SER144
4.165
CYS145
1.794
HIS163
2.826
|
|||||
| Ligand Name: (1S,2S)-1-hydroxy-2-((S)-4-methyl-2-(((((1s,4S)-4-propylcyclohexyl)oxy)carbonyl)amino)pentanamido)-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid | Ligand Info | |||||
| Structure Description | Structure of SARS-CoV-2 3CL protease in complex with inhibitor 3c | PDB:7LZY | ||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | No | [12] |
| PDB Sequence |
FRKMAFPSGK
12 VEGCMVQVTC22 GTTTLNGLWL32 DDVVYCPRHV42 ICTSEDMLNP52 NYEDLLIRKS 62 NHNFLVQAGN72 VQLRVIGHSM82 QNCVLKLKVD92 TANPKTPKYK102 FVRIQPGQTF 112 SVLACYNGSP122 SGVYQCAMRP132 NFTIKGSFLN142 GSCGSVGFNI152 DYDCVSFCYM 162 HHMELPTGVH172 AGTDLEGNFY182 GPFVDRQTAQ192 AAGTDTTITV202 NVLAWLYAAV 212 INGDRWFLNR222 FTTTLNDFNL232 VAMKYNYEPL242 TQDHVDILGP252 LSAQTGIAVL 262 DMCASLKELL272 QNGMNGRTIL282 GSALLEDEFT292 PFDVVRQCS
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .YMM or .YMM2 or .YMM3 or :3YMM;style chemicals stick;color identity;select .A:41 or .A:49 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:172 or .A:187 or .A:188 or .A:189 or .A:190 or .A:191; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS41
3.547
MET49
3.687
TYR54
3.914
PHE140
3.476
LEU141
4.059
ASN142
3.341
GLY143
3.415
SER144
3.467
CYS145
1.812
HIS163
2.725
HIS164
3.006
|
|||||
| Ligand Name: (1R,2S)-1-hydroxy-2-((S)-4-methyl-2-(((((1r,4S)-4-phenylcyclohexyl)oxy)carbonyl)amino)pentanamido)-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid | Ligand Info | |||||
| Structure Description | Structure of SARS-CoV-2 3CL protease in complex with inhibitor 5c | PDB:7LZZ | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [12] |
| PDB Sequence |
FRKMAFPSGK
12 VEGCMVQVTC22 GTTTLNGLWL32 DDVVYCPRHV42 ICTSEDMLNP52 NYEDLLIRKS 62 NHNFLVQAGN72 VQLRVIGHSM82 QNCVLKLKVD92 TANPKTPKYK102 FVRIQPGQTF 112 SVLACYNGSP122 SGVYQCAMRP132 NFTIKGSFLN142 GSCGSVGFNI152 DYDCVSFCYM 162 HHMELPTGVH172 AGTDLEGNFY182 GPFVDRQTAQ192 AAGTDTTITV202 NVLAWLYAAV 212 INGDRWFLNR222 FTTTLNDFNL232 VAMKYNYEPL242 TQDHVDILGP252 LSAQTGIAVL 262 DMCASLKELL272 QNGMNGRTIL282 GSALLEDEFT292 PFDVVRQCS
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .YMS or .YMS2 or .YMS3 or :3YMS;style chemicals stick;color identity;select .A:27 or .A:41 or .A:49 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:172 or .A:187 or .A:188 or .A:189 or .A:190 or .A:191; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU27
4.966
HIS41
2.879
MET49
4.061
TYR54
3.839
PHE140
3.345
LEU141
4.039
ASN142
3.478
GLY143
4.549
SER144
4.086
CYS145
1.800
HIS163
2.736
|
|||||
| Ligand Name: (1S,2S)-1-hydroxy-2-((S)-4-methyl-2-(((((1r,4S)-4-phenylcyclohexyl)oxy)carbonyl)amino)pentanamido)-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid | Ligand Info | |||||
| Structure Description | Structure of SARS-CoV-2 3CL protease in complex with inhibitor 5c | PDB:7LZZ | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [12] |
| PDB Sequence |
FRKMAFPSGK
12 VEGCMVQVTC22 GTTTLNGLWL32 DDVVYCPRHV42 ICTSEDMLNP52 NYEDLLIRKS 62 NHNFLVQAGN72 VQLRVIGHSM82 QNCVLKLKVD92 TANPKTPKYK102 FVRIQPGQTF 112 SVLACYNGSP122 SGVYQCAMRP132 NFTIKGSFLN142 GSCGSVGFNI152 DYDCVSFCYM 162 HHMELPTGVH172 AGTDLEGNFY182 GPFVDRQTAQ192 AAGTDTTITV202 NVLAWLYAAV 212 INGDRWFLNR222 FTTTLNDFNL232 VAMKYNYEPL242 TQDHVDILGP252 LSAQTGIAVL 262 DMCASLKELL272 QNGMNGRTIL282 GSALLEDEFT292 PFDVVRQCS
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .YMV or .YMV2 or .YMV3 or :3YMV;style chemicals stick;color identity;select .A:41 or .A:49 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:172 or .A:187 or .A:188 or .A:189 or .A:190 or .A:191; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS41
3.696
MET49
3.986
TYR54
3.846
PHE140
3.666
LEU141
4.112
ASN142
3.365
GLY143
3.299
SER144
3.397
CYS145
1.809
HIS163
2.707
HIS164
2.867
|
|||||
| Ligand Name: (E)-1-(pyrimidin-2-yl)methanimine | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Cov_HetLib030 (Mpro-x2097) | PDB:5RHB | ||||
| Method | X-ray diffraction | Resolution | 1.43 Å | Mutation | No | [2] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVT |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .USD or .USD2 or .USD3 or :3USD;style chemicals stick;color identity;select .A:26 or .A:27 or .A:41 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:164; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (E)-1-(1H-imidazol-2-yl)methanimine | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Cov_HetLib053 (Mpro-x2119) | PDB:5RHC | ||||
| Method | X-ray diffraction | Resolution | 1.58 Å | Mutation | No | [2] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVT |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .USA or .USA2 or .USA3 or :3USA;style chemicals stick;color identity;select .A:26 or .A:27 or .A:41 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:164; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (phenylmethyl) N-[(2S)-1-oxidanylidene-1-[[(2S)-1-oxidanyl-3-[(3S)-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-3-phenyl-propan-2-yl]carbamate | Ligand Info | |||||
| Structure Description | Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI1 | PDB:7JPZ | ||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | No | [6] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQAMR131 PNFTIKGSFL141 NGSCGSVGFN151 IDYDCVSFCY 161 MHHMELPTGV171 HAGTDLEGNF181 YGPFVDRQTA191 QAAGTDTTIT201 VNVLAWLYAA 211 VINGDRWFLN221 RFTTTLNDFN231 LVAMKYNYEP241 LTQDHVDILG251 PLSAQTGIAV 261 LDMCASLKEL271 LQNGMNGRTI281 LGSALLEDEF291 TPFDVVRQSG302 VTFQ |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .GHX or .GHX2 or .GHX3 or :3GHX;style chemicals stick;color identity;select .A:41 or .A:44 or .A:49 or .A:52 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:172 or .A:187 or .A:188 or .A:189 or .A:190; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS41
3.340
CYS44
4.119
MET49
3.336
PRO52
4.702
TYR54
3.224
PHE140
2.730
LEU141
3.641
ASN142
2.906
GLY143
3.040
SER144
3.273
CYS145
1.809
|
|||||
| Ligand Name: (1R,2S,5S)-N-{(2S,3R)-4-amino-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide | Ligand Info | |||||
| Structure Description | SARS-CoV-2 Main Protease (Mpro) in Complex with ML1000 | PDB:7SET | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [109] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVTFQ |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .I70 or .I702 or .I703 or :3I70;style chemicals stick;color identity;select .A:26 or .A:27 or .A:41 or .A:49 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:172 or .A:186 or .A:187 or .A:188 or .A:189 or .A:190 or .A:191 or .A:192; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
THR26
4.275
LEU27
4.421
HIS41
2.581
MET49
3.783
TYR54
3.676
PHE140
3.320
LEU141
3.785
ASN142
3.475
GLY143
2.805
SER144
3.042
CYS145
1.754
HIS163
2.742
HIS164
2.868
|
|||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: (2R,3S)-N-cyclopropyl-3-{[(2R)-3-(cyclopropylmethanesulfonyl)-2-{[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino}propanoyl]amino}-2-hydroxypentanamide (non-preferred name) | Ligand Info | |||||
| Structure Description | Crystal Structure of SARS-CoV-2 Main Protease (3CLpro/Mpro) in Complex with Covalent Inhibitor VBY-825 (Partial Occupancy) | PDB:7MNG | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [21] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVTFQ |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ZL7 or .ZL72 or .ZL73 or :3ZL7;style chemicals stick;color identity;select .A:25 or .A:26 or .A:27 or .A:41 or .A:46 or .A:49 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:187 or .A:188 or .A:189; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: ~{tert}-butyl (~{N}~{E})-~{N}-[1-[(2~{R})-3-cyclopropyl-1-oxidanylidene-1-[[(2~{S},3~{S})-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]-4-[(phenylmethyl)amino]butan-2-yl]amino]propan-2-yl]-2-oxidanylidene-4~{H}-pyridin-3-ylidene]carbamate | Ligand Info | |||||
| Structure Description | crystal structures of diastereomer (R,S,S)-13b (13b-H) in complex with the SARS-CoV-2 Mpro. | PDB:8A4Q | ||||
| Method | X-ray diffraction | Resolution | 1.75 Å | Mutation | No | [110] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVTFQ |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .V9R or .V9R2 or .V9R3 or :3V9R;style chemicals stick;color identity;select .A:25 or .A:26 or .A:27 or .A:41 or .A:44 or .A:45 or .A:46 or .A:49 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:172 or .A:189; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (1R,2S,5S)-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide | Ligand Info | |||||
| Structure Description | Room temperature X-ray structure of SARS-CoV-2 main protease (3CL Mpro) in complex with BBH-2 | PDB:7TEH | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [65] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVTFQ |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .I1Z or .I1Z2 or .I1Z3 or :3I1Z;style chemicals stick;color identity;select .A:27 or .A:41 or .A:49 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:172 or .A:187 or .A:188 or .A:189 or .A:190 or .A:192; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU27
4.775
HIS41
3.691
MET49
3.958
TYR54
4.592
PHE140
3.291
LEU141
3.573
ASN142
3.620
GLY143
3.695
SER144
3.596
CYS145
1.796
HIS163
2.741
|
|||||
| Ligand Name: (1R,2S,5S)-N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-({1-[(2-methylpropane-2-sulfonyl)methyl]cyclohexyl}carbamoyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide | Ligand Info | |||||
| Structure Description | Room temperature X-ray structure of SARS-CoV-2 main protease (3CL Mpro) in complex with NBH-2 | PDB:7TFR | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [65] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVTFQ |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NB2 or .NB22 or .NB23 or :3NB2;style chemicals stick;color identity;select .A:27 or .A:41 or .A:49 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:172 or .A:185 or .A:186 or .A:187 or .A:188 or .A:189 or .A:190 or .A:191 or .A:192; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU27
4.563
HIS41
3.616
MET49
4.048
TYR54
4.578
PHE140
3.336
LEU141
3.756
ASN142
3.571
GLY143
3.659
SER144
3.556
CYS145
1.815
HIS163
2.653
HIS164
3.223
MET165
3.357
|
|||||
| Ligand Name: (S)-N-((S)-1-imino-3-((S)-2-oxopyrrolidin-3-yl)propan-2-yl)-4-methyl-2-(2-((2,4,6-trifluorophenyl)amino)acetamido)pentanamide | Ligand Info | |||||
| Structure Description | SARS-CoV-2 Main Protease (Mpro) in Complex with ML124N | PDB:7SGH | ||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | No | [111] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGV |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .99W or .99W2 or .99W3 or :399W;style chemicals stick;color identity;select .A:27 or .A:41 or .A:44 or .A:49 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:172 or .A:187 or .A:188 or .A:189 or .A:190 or .A:191 or .A:192; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU27
4.844
HIS41
3.807
CYS44
4.733
MET49
4.619
TYR54
4.413
PHE140
3.237
LEU141
3.945
ASN142
3.402
GLY143
3.454
SER144
3.604
CYS145
1.683
HIS163
2.614
|
|||||
| Ligand Name: N-[(benzyloxy)carbonyl]-O-tert-butyl-L-threonyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide | Ligand Info | |||||
| Structure Description | Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI6 | PDB:7JQ3 | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [6] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQAMR131 PNFTIKGSFL141 NGSCGSVGFN151 IDYDCVSFCY 161 MHHMELPTGV171 HAGTDLEGNF181 YGPFVDRQTA191 QAAGTDTTIT201 VNVLAWLYAA 211 VINGDRWFLN221 RFTTTLNDFN231 LVAMKYNYEP241 LTQDHVDILG251 PLSAQTGIAV 261 LDMCASLKEL271 LQNGMNGRTI281 LGSALLEDEF291 TPFDVVRQSG302 VTFQ |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .VHP or .VHP2 or .VHP3 or :3VHP;style chemicals stick;color identity;select .A:41 or .A:49 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:172 or .A:187 or .A:188 or .A:189 or .A:190 or .A:191 or .A:192; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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HIS41
3.443
MET49
4.541
TYR54
3.864
PHE140
2.974
LEU141
3.559
ASN142
2.780
GLY143
2.997
SER144
3.734
CYS145
1.804
HIS163
2.633
HIS164
3.161
|
|||||
| Ligand Name: N-[(2S)-1-({(1E,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide | Ligand Info | |||||
| Structure Description | Peptidomimetic nitrile warheads as SARS-CoV-2 3CL protease inhibitors | PDB:7R7H | ||||
| Method | X-ray diffraction | Resolution | 2.15 Å | Mutation | No | [112] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVTFQ |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4IT or .4IT2 or .4IT3 or :34IT;style chemicals stick;color identity;select .A:27 or .A:41 or .A:44 or .A:49 or .A:50 or .A:52 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:172 or .A:181 or .A:186 or .A:187 or .A:188 or .A:189 or .A:190 or .A:191; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU27
3.527
HIS41
2.502
CYS44
3.110
MET49
3.145
LEU50
3.599
PRO52
4.562
TYR54
3.038
PHE140
2.535
LEU141
2.948
ASN142
2.249
GLY143
2.709
SER144
2.287
CYS145
1.791
HIS163
1.845
|
|||||
| Ligand Name: 1-[(2~{R})-2-oxidanylpropyl]-3-[[(2~{R})-oxiran-2-yl]methyl]-5-[[(2~{S})-oxiran-2-yl]methyl]-1,3,5-triazinane-2,4,6-trione | Ligand Info | |||||
| Structure Description | Structure of SARS-CoV-2 Main Protease bound to Triglycidyl isocyanurate. | PDB:7AQJ | ||||
| Method | X-ray diffraction | Resolution | 2.59 Å | Mutation | No | [3] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVTF |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .S7H or .S7H2 or .S7H3 or :3S7H;style chemicals stick;color identity;select .A:41 or .A:49 or .A:118 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:188 or .A:189; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (2~{R})-5-oxidanylidene-~{N}-[(2~{R},3~{S})-3-oxidanyl-4-oxidanylidene-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]-1-(phenylmethyl)pyrrolidine-2-carboxamide | Ligand Info | |||||
| Structure Description | SARS-CoV-2 main protease in a covalent complex with a pyridine derivative of ABT-957, compound 1 | PDB:7AEH | ||||
| Method | X-ray diffraction | Resolution | 1.30 Å | Mutation | No | [113] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SGVTF |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .R8H or .R8H2 or .R8H3 or :3R8H;style chemicals stick;color identity;select .A:24 or .A:25 or .A:26 or .A:27 or .A:41 or .A:46 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:172; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Vitamin C inhibits SARS coronavirus-2 main protease essential for viral replication. doi:10.1101/2021.05.02.442358. | ||||
| REF 2 | Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease. Nat Commun. 2020 Oct 7;11(1):5047. | ||||
| REF 3 | X-ray screening identifies active site and allosteric inhibitors of SARS-CoV-2 main protease. Science. 2021 May 7;372(6542):642-646. | ||||
| REF 4 | Masitinib is a broad coronavirus 3CL inhibitor that blocks replication of SARS-CoV-2. Science. 2021 Aug 20;373(6557):931-936. | ||||
| REF 5 | Anti-SARS-CoV-2 activities in vitro of Shuanghuanglian preparations and bioactive ingredients. Acta Pharmacol Sin. 2020 Sep;41(9):1167-1177. | ||||
| REF 6 | A Quick Route to Multiple Highly Potent SARS-CoV-2 Main Protease Inhibitors*. ChemMedChem. 2021 Mar 18;16(6):942-948. | ||||
| REF 7 | Identification of Inhibitors of SARS-CoV-2 3CL-Pro Enzymatic Activity Using a Small Molecule in Vitro Repurposing Screen. ACS Pharmacol Transl Sci. 2021 Mar 11;4(3):1096-1110. | ||||
| REF 8 | Crystal structure of SARS-CoV-2 main protease in complex with the natural product inhibitor shikonin illuminates a unique binding mode. Sci Bull (Beijing). 2021 Apr 15;66(7):661-663. | ||||
| REF 9 | Structure-Guided Design of Potent Spirocyclic Inhibitors of Severe Acute Respiratory Syndrome Coronavirus-2 3C-like Protease. J Med Chem. 2022 Jun 9;65(11):7818-7832. | ||||
| REF 10 | Broad-Spectrum Cyclopropane-Based Inhibitors of Coronavirus 3C-like Proteases: Biochemical, Structural, and Virological Studies. ACS Pharmacol Transl Sci. 2022 Dec 28;6(1):181-194. | ||||
| REF 11 | Structure-Guided Design of Conformationally Constrained Cyclohexane Inhibitors of Severe Acute Respiratory Syndrome Coronavirus-2 3CL Protease. J Med Chem. 2021 Jul 22;64(14):10047-10058. | ||||
| REF 12 | Structure-Guided Design of Potent Inhibitors of SARS-CoV-2 3CL Protease: Structural, Biochemical, and Cell-Based Studies. J Med Chem. 2021 Dec 23;64(24):17846-17865. | ||||
| REF 13 | Structure-guided design of direct-acting antivirals that exploit the gem-dimethyl effect and potently inhibit 3CL proteases of severe acute respiratory syndrome Coronavirus-2 (SARS-CoV-2) and middle east respiratory syndrome coronavirus (MERS-CoV). doi:10.1016/j.ejmech.2023.115376. | ||||
| REF 14 | 3C-like protease inhibitors block coronavirus replication in vitro and improve survival in MERS-CoV-infected mice. Sci Transl Med. 2020 Aug 19;12(557):eabc5332. | ||||
| REF 15 | A Crystallographic Snapshot of SARS-CoV-2 Main Protease Maturation Process. J Mol Biol. 2021 Sep 3;433(18):167118. | ||||
| REF 16 | Rational Design of Hybrid SARS-CoV-2 Main Protease Inhibitors Guided by the Superimposed Cocrystal Structures with the Peptidomimetic Inhibitors GC-376, Telaprevir, and Boceprevir. ACS Pharmacol Transl Sci. 2021 Jun 9;4(4):1408-1421. | ||||
| REF 17 | A small molecule?compound with an indole moiety inhibits the main protease of SARS-CoV-2 and blocks virus replication. Nat Commun. 2021 Jan 28;12(1):668. | ||||
| REF 18 | Both Boceprevir and GC376 efficaciously inhibit SARS-CoV-2 by targeting its main protease. Nat Commun. 2020 Sep 4;11(1):4417. | ||||
| REF 19 | Tafenoquine and its derivatives as inhibitors for the severe acute respiratory syndrome coronavirus 2. J Biol Chem. 2022 Mar;298(3):101658. | ||||
| REF 20 | PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z1530425063 (Mpro-x2659) | ||||
| REF 21 | Hepatitis C virus NS3/4A inhibitors and other drug-like compounds as covalent binders of SARS-CoV-2 main protease. Sci Rep. 2022 Jul 16;12(1):12197. | ||||
| REF 22 | Discovery and Crystallographic Studies of Trisubstituted Piperazine Derivatives as Non-Covalent SARS-CoV-2 Main Protease Inhibitors with High Target Specificity and Low Toxicity. J Med Chem. 2022 Oct 13;65(19):13343-13364. | ||||
| REF 23 | SARS-CoV-2 Main Protease (Mpro) in Complex with ML102 | ||||
| REF 24 | Discovery of Ketone-Based Covalent Inhibitors of Coronavirus 3CL Proteases for the Potential Therapeutic Treatment of COVID-19. J Med Chem. 2020 Nov 12;63(21):12725-12747. | ||||
| REF 25 | PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z4444621910 (Mpro-x2569) | ||||
| REF 26 | SARS-CoV-2 Main Protease (Mpro) in Complex with Covalent Inhibitor SM143 | ||||
| REF 27 | The crystal structure of SARS-CoV-2 Main Protease with the formation of Cys145-1H-indole-5-carboxylate | ||||
| REF 28 | PanDDA analysis group deposition of computational designs of SARS-CoV-2 main protease covalent inhibitors -- Crystal Structure of SARS-CoV-2 main protease in complex with LON-WEI-adc59df6-26 (Mpro-x3115) | ||||
| REF 29 | PanDDA analysis group deposition of computational designs of SARS-CoV-2 main protease covalent inhibitors -- Crystal Structure of SARS-CoV-2 main protease in complex with LON-WEI-adc59df6-39 (Mpro-x3117) | ||||
| REF 30 | PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z1343543528 (Mpro-x2600) | ||||
| REF 31 | PanDDA analysis group deposition of computational designs of SARS-CoV-2 main protease covalent inhibitors -- Crystal Structure of SARS-CoV-2 main protease in complex with LON-WEI-adc59df6-3 (Mpro-x3124) | ||||
| REF 32 | SARS-CoV-2 Main Protease (Mpro) in Complex with Covalent Inhibitor SM141 | ||||
| REF 33 | Ultralarge Virtual Screening Identifies SARS-CoV-2 Main Protease Inhibitors with Broad-Spectrum Activity against Coronaviruses. J Am Chem Soc. 2022 Feb 23;144(7):2905-2920. | ||||
| REF 34 | PanDDA analysis group deposition of computational designs of SARS-CoV-2 main protease covalent inhibitors -- Crystal Structure of SARS-CoV-2 main protease in complex with LON-WEI-adc59df6-30 (Mpro-x3359) | ||||
| REF 35 | Structural basis for the inhibition of SARS-CoV-2 main protease by antineoplastic drug carmofur. Nat Struct Mol Biol. 2020 Jun;27(6):529-532. | ||||
| REF 36 | PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z4439011588 (Mpro-x2703) | ||||
| REF 37 | An oral SARS-CoV-2 M(pro) inhibitor clinical candidate for the treatment of COVID-19. Science. 2021 Dec 24;374(6575):1586-1593. | ||||
| REF 38 | Potent Noncovalent Inhibitors of the Main Protease of SARS-CoV-2 from Molecular Sculpting of the Drug Perampanel Guided by Free Energy Perturbation Calculations. ACS Cent Sci. 2021 Mar 24;7(3):467-475. | ||||
| REF 39 | A multi-pronged evaluation of aldehyde-based tripeptidyl main protease inhibitors as SARS-CoV-2 antivirals. Eur J Med Chem. 2022 Oct 5;240:114570. | ||||
| REF 40 | Crystal structure of Mpro with inhibitor r1 | ||||
| REF 41 | Indole Chloropyridinyl Ester-Derived SARS-CoV-2 3CLpro Inhibitors: Enzyme Inhibition, Antiviral Efficacy, Structure-Activity Relationship, and X-ray Structural Studies. J Med Chem. 2021 Oct 14;64(19):14702-14714. | ||||
| REF 42 | PanDDA analysis group deposition of computational designs of SARS-CoV-2 main protease covalent inhibitors -- Crystal Structure of SARS-CoV-2 main protease in complex with LON-WEI-adc59df6-27 (Mpro-x3113) | ||||
| REF 43 | Structural basis of nirmatrelvir and ensitrelvir activity against naturally occurring polymorphisms of the SARS-CoV-2 main protease. J Biol Chem. 2023 Mar;299(3):103004. | ||||
| REF 44 | Crystal structure of X77 bound to the main protease (3CLpro/Mpro) of SARS-CoV-2 in spacegroup P2(1)2(1)2(1). | ||||
| REF 45 | Structural and Biochemical Analysis of the Dual Inhibition of MG-132 against SARS-CoV-2 Main Protease (Mpro/3CLpro) and Human Cathepsin-L. Int J Mol Sci. 2021 Oct 29;22(21):11779. | ||||
| REF 46 | PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z1264525706 (Mpro-x2649) | ||||
| REF 47 | PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z1344037997 (Mpro-x2572) | ||||
| REF 48 | PanDDA analysis group deposition of computational designs of SARS-CoV-2 main protease covalent inhibitors -- Crystal Structure of SARS-CoV-2 main protease in complex with LON-WEI-adc59df6-2 (Mpro-x3110) | ||||
| REF 49 | SARS-CoV-2 Main Protease (Mpro) in Complex with Covalent Inhibitor SM139 | ||||
| REF 50 | A systematic exploration of boceprevir-based main protease inhibitors as SARS-CoV-2 antivirals. Eur J Med Chem. 2022 Oct 5;240:114596. | ||||
| REF 51 | PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z4439011584 (Mpro-x2705) | ||||
| REF 52 | PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z4439011520 (Mpro-x2694) | ||||
| REF 53 | Crystal structure of the SARS-CoV-2 main protease in complex with INZ-1 | ||||
| REF 54 | Lead compounds for the development of SARS-CoV-2 3CL protease inhibitors. Nat Commun. 2021 Apr 1;12(1):2016. | ||||
| REF 55 | Structure-guided design of a perampanel-derived pharmacophore targeting the SARS-CoV-2 main protease. Structure. 2021 Aug 5;29(8):823-833.e5. | ||||
| REF 56 | SARS-CoV-2 Main Protease (Mpro) in Complex with ML1006m | ||||
| REF 57 | Structural basis for the inhibition of the SARS-CoV-2 main protease by the anti-HCV drug narlaprevir. Signal Transduct Target Ther. 2021 Feb 4;6(1):51. | ||||
| REF 58 | DNA-encoded chemistry technology yields expedient access to SARS-CoV-2 M(pro) inhibitors. Proc Natl Acad Sci U S A. 2021 Sep 7;118(36):e2111172118. | ||||
| REF 59 | High-Throughput Virtual Screening and Validation of a SARS-CoV-2 Main Protease Noncovalent Inhibitor. J Chem Inf Model. 2022 Jan 10;62(1):116-128. | ||||
| REF 60 | Room-temperature X-ray crystallography reveals the oxidation and reactivity of cysteine residues in SARS-CoV-2 3CL M(pro): insights into enzyme mechanism and drug design. IUCrJ. 2020 Sep 21;7(Pt 6):1028-35. | ||||
| REF 61 | PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z4444621965 (Mpro-x2764) | ||||
| REF 62 | SARS-CoV-2 Main Protease (Mpro) in Complex with Covalent Inhibitor SM145 | ||||
| REF 63 | PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z4444622066 (Mpro-x2563) | ||||
| REF 64 | PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z1129289650 (Mpro-x2646) | ||||
| REF 65 | Covalent narlaprevir- and boceprevir-derived hybrid inhibitors of SARS-CoV-2 main protease. Nat Commun. 2022 Apr 27;13(1):2268. | ||||
| REF 66 | Structure of the SARS-CoV-2 main protease in complex with inhibitor MI-09 | ||||
| REF 67 | SARS-CoV-2 Main Protease (Mpro) in Complex with ML1001 | ||||
| REF 68 | Structural, Electronic, and Electrostatic Determinants for Inhibitor Binding to Subsites S1 and S2 in SARS-CoV-2 Main Protease. J Med Chem. 2021 Dec 9;64(23):17366-17383. | ||||
| REF 69 | Improved SARS-CoV-2 M(pro) inhibitors based on feline antiviral drug GC376: Structural enhancements, increased solubility, and micellar studies. Eur J Med Chem. 2021 Oct 15;222:113584. | ||||
| REF 70 | Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI48 | ||||
| REF 71 | Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI49 | ||||
| REF 72 | Inhibition mechanism of SARS-CoV-2 main protease by ebselen and its derivatives. Nat Commun. 2021 May 24;12(1):3061. | ||||
| REF 73 | SARS-CoV-2 Main Protease (Mpro) in Complex with Covalent Inhibitor SM144 | ||||
| REF 74 | Hit Expansion of a Noncovalent SARS-CoV-2 Main Protease Inhibitor. ACS Pharmacol Transl Sci. 2022 Apr 4;5(4):255-265. | ||||
| REF 75 | SARS-CoV-2 Main Protease (Mpro) in Complex with ML101 | ||||
| REF 76 | PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z4438424255 (Mpro-x2776) | ||||
| REF 77 | SARS-CoV-2 Main Protease (Mpro) in Complex with Covalent Inhibitor dFFCit-yne | ||||
| REF 78 | PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z1286870272 (Mpro-x2608) | ||||
| REF 79 | Crystal structure of SU3327 (halicin) covalently bound to the main protease (3CLpro/Mpro) of SARS-CoV-2. | ||||
| REF 80 | Optimization of Triarylpyridinone Inhibitors of the Main Protease of SARS-CoV-2 to Low-Nanomolar Antiviral Potency. ACS Med Chem Lett. 2021 Jul 14;12(8):1325-1332. | ||||
| REF 81 | SARS-CoV-2 Main Protease (Mpro) in Complex with ML104 | ||||
| REF 82 | SARS-CoV-2 Main Protease (Mpro) in Complex with Covalent Inhibitor dFFR-yne | ||||
| REF 83 | Crystal structure of SARS-CoV-2 main protease provides a basis for design of improved -ketoamide inhibitors. Science. 2020 Apr 24;368(6489):409-412. | ||||
| REF 84 | PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z2010253653 (Mpro-x2643) | ||||
| REF 85 | Structure-Based Optimization of ML300-Derived, Noncovalent Inhibitors Targeting the Severe Acute Respiratory Syndrome Coronavirus 3CL Protease (SARS-CoV-2 3CL(pro)). J Med Chem. 2022 Feb 24;65(4):2880-2904. | ||||
| REF 86 | SARS-CoV-2 Main Protease (Mpro) in Complex with Covalent Inhibitor SM137 | ||||
| REF 87 | PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z1535580916 (Mpro-x2581) | ||||
| REF 88 | A SARS-CoV2 major protease non-covalent ligand structure determined to 2.0 A resolution | ||||
| REF 89 | Crystal structure of ebselen covalently bound to the main protease (3CLpro/Mpro) of SARS-CoV-2. | ||||
| REF 90 | SARS-CoV-2 Main Protease (Mpro) in Complex with Covalent Inhibitor SM129 | ||||
| REF 91 | Pan-3C Protease Inhibitor Rupintrivir Binds SARS-CoV-2 Main Protease in a Unique Binding Mode. Biochemistry. 2021 Oct 5;60(39):2925-2931. | ||||
| REF 92 | PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z4444622180 (Mpro-x2562) | ||||
| REF 93 | Peptidomimetic Alpha-Acyloxymethylketone Warheads with Six-Membered Lactam P1 Glutamine Mimic: SARS-CoV-2 3CL Protease Inhibition, Coronavirus Antiviral Activity, and in Vitro Biological Stability. J Med Chem. 2022 Feb 24;65(4):2905-2925. | ||||
| REF 94 | PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z4439011607 (Mpro-x2540) | ||||
| REF 95 | Discovery of Di- and Trihaloacetamides as Covalent SARS-CoV-2 Main Protease Inhibitors with High Target Specificity. J Am Chem Soc. 2021 Dec 15;143(49):20697-20709. | ||||
| REF 96 | Crystal Structure of SARS-CoV-2 Main Protease in Complex with the Non-Covalent Inhibitor ML188. Viruses. 2021 Jan 25;13(2):174. | ||||
| REF 97 | Design, synthesis and in?vitro evaluation of novel SARS-CoV-2 3CL(pro) covalent inhibitors. Eur J Med Chem. 2022 Feb 5;229:114046. | ||||
| REF 98 | Non-covalent SARS-CoV-2 M(pro) inhibitors developed from in silico screen hits. Sci Rep. 2022 Feb 15;12(1):2505. | ||||
| REF 99 | SARS-CoV-2 Main Protease (Mpro) in Complex with Covalent Inhibitor dFFR | ||||
| REF 100 | Viral protease | ||||
| REF 101 | Penicillin Derivatives Inhibit the SARS-CoV-2 Main Protease by Reaction with Its Nucleophilic Cysteine. J Med Chem. 2022 Jun 9;65(11):7682-7696. | ||||
| REF 102 | Structure-based Design of Antiviral Drug Candidates Targeting the SARS-CoV-2 Main Protease. Science. 2020 Apr 22;eabb4489. | ||||
| REF 103 | Gain-of-Signal Assays for Probing Inhibition of SARS-CoV-2 M(pro)/3CL(pro) in Living Cells. mBio. 2022 Jun 28;13(3):e0078422. | ||||
| REF 104 | Crystal structure of SARS-CoV-2 main protease in complex with an inhibitor TKB-245 | ||||
| REF 105 | Discovery of SARS-CoV-2 3CL(Pro) Peptidomimetic Inhibitors through the Catalytic Dyad Histidine-Specific Protein-Ligand Interactions. Int J Mol Sci. 2022 Feb 21;23(4):2392. | ||||
| REF 106 | Crystal structure of SARS-CoV-2 main protease in complex with inhibitor TKB-248 | ||||
| REF 107 | Potent and biostable inhibitors of the main protease of SARS-CoV-2. iScience. 2022 Nov 18;25(11):105365. | ||||
| REF 108 | Postinfection treatment with a protease inhibitor increases survival of mice with a fatal SARS-CoV-2 infection. Proc Natl Acad Sci U S A. 2021 Jul 20;118(29):e2101555118. | ||||
| REF 109 | SARS-CoV-2 Main Protease (Mpro) in Complex with ML1000 | ||||
| REF 110 | Diastereomeric Resolution Yields Highly Potent Inhibitor of SARS-CoV-2 Main Protease. J Med Chem. 2022 Oct 13;65(19):13328-13342. | ||||
| REF 111 | SARS-CoV-2 Main Protease (Mpro) in Complex with ML124N | ||||
| REF 112 | Peptidomimetic nitrile warheads as SARS-CoV-2 3CL protease inhibitors. RSC Med Chem. 2021 Aug 20;12(10):1722-1730. | ||||
| REF 113 | Bispecific repurposed medicines targeting the viral and immunological arms of COVID-19. Sci Rep. 2021 Jun 24;11(1):13208. | ||||
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