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 | 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 | |||
| Canonical SMILES | CCOC(=O)CCC(CC1CCNC1=O)NC(=O)C(CC(C)C)NC(=O)C(C(C)OC(C)(C)C)NC(=O)OCC2=CC=CC=C2 | ||||
| InChI | 1S/C33H52N4O8/c1-8-43-27(38)15-14-25(19-24-16-17-34-29(24)39)35-30(40)26(18-21(2)3)36-31(41)28(22(4)45-33(5,6)7)37-32(42)44-20-23-12-10-9-11-13-23/h9-13,21-22,24-26,28H,8,14-20H2,1-7H3,(H,34,39)(H,35,40)(H,36,41)(H,37,42)/t22-,24+,25-,26+,28+/m1/s1 | ||||
| InChIKey | GENYQFMDDNZIRG-UCWBBBRQSA-N | ||||
| PubChem Compound ID | 146672992 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 7JW8 Crystal structure of SARS-CoV-2 3CL protease in complex with compound 4 in space group P1 | ||||||
| Method | X-ray diffraction | Resolution | 1.84 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 SGVTFQ |
|||||
|
|
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
|
|||||
| PDB ID: 7JT7 Crystal structure of SARS-CoV-2 3CL protease in complex with compound 4 | ||||||
| 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 SGVTFQ |
|||||
|
|
HIS41
3.643
MET49
4.268
TYR54
4.598
PHE140
3.156
LEU141
3.869
ASN142
3.240
GLY143
2.857
SER144
3.971
CYS145
1.778
HIS163
2.624
HIS164
2.830
|
|||||
| PDB ID: 7C8R Complex Structure of SARS-CoV-2 3CL Protease with TG-0203770 | ||||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [2] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICLNPNYE55 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 VVRQCSGVTF305 Q |
|||||
|
|
THR25
3.436
THR26
3.027
LEU27
3.788
HIS41
3.231
TYR54
4.534
PHE140
3.372
LEU141
3.773
ASN142
3.412
GLY143
3.135
SER144
3.592
CYS145
1.675
HIS163
2.578
HIS164
3.050
|
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Lead compounds for the development of SARS-CoV-2 3CL protease inhibitors. Nat Commun. 2021 Apr 1;12(1):2016. | ||||
| REF 2 | Complex Structure of SARS-CoV-2 3CL Protease with TG-0203770 | ||||
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