Target Binding Site Detail
| 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 | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | N-[(Benzyloxy)carbonyl]-L-Leucyl-N-[(2s)-1-Hydroxy-4-Methylpentan-2-Yl]-L-Leucinamide | Ligand Info | |||
| Canonical SMILES | CC(C)CC(CO)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)OCC1=CC=CC=C1 | ||||
| InChI | 1S/C26H43N3O5/c1-17(2)12-21(15-30)27-24(31)22(13-18(3)4)28-25(32)23(14-19(5)6)29-26(33)34-16-20-10-8-7-9-11-20/h7-11,17-19,21-23,30H,12-16H2,1-6H3,(H,27,31)(H,28,32)(H,29,33)/t21-,22-,23-/m0/s1 | ||||
| InChIKey | WUJQMWDTZKIKQZ-VABKMULXSA-N | ||||
| PubChem Compound ID | 5287667 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 7BE7 Crystal structure of MG-132 covalently bound to the main protease (3CLpro/Mpro) of SARS-CoV-2. | ||||||
| Method | X-ray diffraction | Resolution | 1.68 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 SG |
|||||
|
|
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
|
|||||
| PDB ID: 7BGP Crystal structure of MG-132 covalently bound to the main protease (3CLpro/Mpro) of SARS-CoV-2 in absence of DTT. | ||||||
| Method | X-ray diffraction | Resolution | 1.68 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 S |
|||||
|
|
THR26
4.940
LEU27
3.861
HIS41
2.245
CYS44
4.426
MET49
3.063
LEU50
4.936
PRO52
4.632
TYR54
3.310
PHE140
2.821
LEU141
3.128
ASN142
2.470
GLY143
2.250
SER144
2.566
CYS145
1.776
HIS163
2.775
|
|||||
| PDB ID: 7CUU Crystal structure of the SARS-CoV-2 (COVID-19) main protease in complex with MG132 | ||||||
| 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 SGVTFQ |
|||||
|
|
HIS41
3.574
CYS44
4.741
MET49
3.383
TYR54
4.345
PHE140
3.812
LEU141
3.905
ASN142
3.297
GLY143
3.329
SER144
3.650
CYS145
1.800
HIS163
3.450
HIS164
3.068
|
|||||
| PDB ID: 7NG3 Crystal structure of MG-132 covalently bound to the main protease (3CLpro/Mpro) of SARS-CoV-2 in spacegroup P1. | ||||||
| Method | X-ray diffraction | Resolution | 1.80 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 SG |
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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 .ALD or .ALD2 or .ALD3 or :3ALD;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 or .A:192 or .A:193; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU27
4.072
HIS41
2.174
CYS44
4.275
MET49
2.162
LEU50
4.707
PRO52
4.280
TYR54
3.466
PHE140
2.998
LEU141
2.885
ASN142
2.364
GLY143
2.329
SER144
2.444
CYS145
1.767
HIS163
2.119
HIS164
2.414
|
|||||
| PDB ID: 7NG6 Crystal structure of MG-132 covalently bound to the main protease (3CLpro/Mpro) of SARS-CoV-2 in spacegroup P1 in absence of DTT. | ||||||
| Method | X-ray diffraction | Resolution | 1.87 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 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: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
|
LEU27
3.985
HIS41
2.012
CYS44
3.975
MET49
2.255
LEU50
4.591
PRO52
4.286
TYR54
3.424
PHE140
3.044
LEU141
2.920
ASN142
2.460
GLY143
2.394
SER144
2.488
CYS145
1.794
HIS163
2.190
HIS164
2.340
|
|||||
| PDB ID: 7NF5 Crystal structure of MG-132 covalently bound to the main protease (3CLpro/Mpro) of SARS-CoV-2 in spacegroup C2. | ||||||
| Method | X-ray diffraction | Resolution | 1.94 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 SGVTF |
|||||
|
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: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
|
THR26
4.775
LEU27
3.306
HIS41
2.098
CYS44
3.700
MET49
2.338
PRO52
4.579
TYR54
3.115
PHE140
2.734
LEU141
3.120
ASN142
2.300
GLY143
2.609
SER144
2.640
CYS145
1.803
HIS163
2.341
|
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | 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 2 | Identification of proteasome and caspase inhibitors targeting SARS-CoV-2 M(pro). Signal Transduct Target Ther. 2021 Jun 1;6(1):214. | ||||
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