Target Binding Site Detail
Target General Information | Top | ||||
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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 | ||||
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Ligand Name | N-(4-tert-butylphenyl)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-1H-imidazole-4-carboxamide | Ligand Info | |||
Canonical SMILES | CC(C)(C)C1=CC=C(C=C1)N(C(C2=CN=CC=C2)C(=O)NC3CCCCC3)C(=O)C4=CN=CN4 | ||||
InChI | 1S/C27H33N5O2/c1-27(2,3)20-11-13-22(14-12-20)32(26(34)23-17-29-18-30-23)24(19-8-7-15-28-16-19)25(33)31-21-9-5-4-6-10-21/h7-8,11-18,21,24H,4-6,9-10H2,1-3H3,(H,29,30)(H,31,33)/t24-/m1/s1 | ||||
InChIKey | MUNFBYOTGGMQOS-XMMPIXPASA-N | ||||
PubChem Compound ID | 145998279 |
Drug Binding Sites of Target | Top | |||||
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PDB ID: 7PHZ Crystal structure of X77 bound to the main protease (3CLpro/Mpro) of SARS-CoV-2 in spacegroup P2(1)2(1)2(1). | ||||||
Method | X-ray diffraction | Resolution | 1.66 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 |
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|
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
|
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PDB ID: 6W63 Structure of COVID-19 main protease bound to potent broad-spectrum non-covalent inhibitor X77 | ||||||
Method | X-ray diffraction | Resolution | 2.10 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 SGVTF |
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|
THR25
2.562
THR26
2.668
LEU27
2.657
HIS41
2.210
VAL42
4.856
CYS44
3.286
MET49
2.539
PRO52
4.469
TYR54
3.268
PHE140
2.365
LEU141
3.072
ASN142
2.161
GLY143
2.174
SER144
2.877
|
References | Top | ||||
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REF 1 | Crystal structure of X77 bound to the main protease (3CLpro/Mpro) of SARS-CoV-2 in spacegroup P2(1)2(1)2(1). | ||||
REF 2 | Structure of COVID-19 main protease bound to potent broad-spectrum non-covalent inhibitor X77 |
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