Structure of PDB 7gfw Chain A Binding Site BS01

Receptor Information
>7gfw 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 IDOK9
InChIInChI=1S/C16H16N2O3S2/c19-11-12(17-16(20)14-2-1-9-22-14)10-13-3-4-15(23-13)18-5-7-21-8-6-18/h1-4,9-11H,5-8H2,(H,17,20)/b12-10-
InChIKeyKZHJLIYVOMIHCX-BENRWUELSA-N
SMILES
SoftwareSMILES
CACTVS 3.385O=CC(/NC(=O)c1sccc1)=C/c2sc(cc2)N3CCOCC3
CACTVS 3.385O=CC(NC(=O)c1sccc1)=Cc2sc(cc2)N3CCOCC3
OpenEye OEToolkits 2.0.7c1cc(sc1)C(=O)N/C(=C\c2ccc(s2)N3CCOCC3)/C=O
OpenEye OEToolkits 2.0.7c1cc(sc1)C(=O)NC(=Cc2ccc(s2)N3CCOCC3)C=O
ACDLabs 12.01O=C\C(NC(=O)c1cccs1)=C\c1ccc(s1)N1CCOCC1
FormulaC16 H16 N2 O3 S2
NameN-{(1Z)-1-[5-(morpholin-4-yl)thiophen-2-yl]-3-oxoprop-1-en-2-yl}thiophene-2-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain7gfw 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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PDB7gfw Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors
Resolution1.569 Å
Binding residue
(original residue number in PDB)		F140 L141 N142 C145 H163 H164 M165 E166 Q189
Binding residue
(residue number reindexed from 1)		F140 L141 N142 C145 H163 H164 M165 E166 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:7gfw, PDBe:7gfw, PDBj:7gfw
PDBsum7gfw
PubMed37943932
UniProtP0DTD1|R1AB_SARS2 Replicase polyprotein 1ab (Gene Name=rep)

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