Structure of PDB 7gcz Chain A Binding Site BS01

Receptor Information
>7gcz Chain A (length=304) Species: 2697049 (Severe acute respiratory syndrome coronavirus 2) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDML
NPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPK
YKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGF
NIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTI
TVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDIL
GPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQC
SGVT
Ligand information
Ligand IDLWO
InChIInChI=1S/C20H19N5OS/c1-21-16-6-8-17(9-7-16)24(12-15-10-11-27-14-15)20(26)13-25-19-5-3-2-4-18(19)22-23-25/h2-11,14,21H,12-13H2,1H3
InChIKeyRMLYDSUPMGBCJP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CNc1ccc(cc1)N(Cc2ccsc2)C(=O)Cn3c4ccccc4nn3
ACDLabs 12.01O=C(Cn1nnc2ccccc21)N(Cc1ccsc1)c1ccc(NC)cc1
CACTVS 3.385CNc1ccc(cc1)N(Cc2cscc2)C(=O)Cn3nnc4ccccc34
FormulaC20 H19 N5 O S
Name2-(1H-benzotriazol-1-yl)-N-[4-(methylamino)phenyl]-N-[(thiophen-3-yl)methyl]acetamide
ChEMBLCHEMBL2442059
DrugBank
ZINCZINC000096940059
PDB chain7gcz Chain A Residue 404 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7gcz Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors
Resolution1.512 Å
Binding residue
(original residue number in PDB)		H41 M49 F140 L141 N142 C145 H163 M165 E166 D187 R188 Q189
Binding residue
(residue number reindexed from 1)		H41 M49 F140 L141 N142 C145 H163 M165 E166 D187 R188 Q189
Annotation score1
Enzymatic activity
Enzyme Commision number 2.1.1.56: mRNA (guanine-N(7))-methyltransferase.
2.1.1.57: methyltransferase cap1.
2.7.7.48: RNA-directed RNA polymerase.
2.7.7.50: mRNA guanylyltransferase.
3.1.13.-
3.4.19.12: ubiquitinyl hydrolase 1.
3.4.22.-
3.4.22.69: SARS coronavirus main proteinase.
3.6.4.12: DNA helicase.
3.6.4.13: RNA helicase.
4.6.1.-
Gene Ontology
Molecular Function
GO:0008233 peptidase activity
Biological Process
GO:0019082 viral protein processing

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:7gcz, PDBe:7gcz, PDBj:7gcz
PDBsum7gcz
PubMed37943932
UniProtP0DTD1|R1AB_SARS2 Replicase polyprotein 1ab (Gene Name=rep)

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