Structure of PDB 7gje Chain A Binding Site BS01

Receptor Information
>7gje Chain A (length=301) 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
S
Ligand information
Ligand IDQML
InChIInChI=1S/C21H17ClN2O3/c1-2-20(25)24(18-11-23-10-13-5-3-4-6-15(13)18)21(26)17-12-27-19-8-7-14(22)9-16(17)19/h3-11,17H,2,12H2,1H3/t17-/m1/s1
InChIKeyPKWRGHQHQAGUOY-QGZVFWFLSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01CCC(=O)N(c1cncc2ccccc21)C(=O)C1COc2ccc(Cl)cc21
CACTVS 3.385CCC(=O)N(C(=O)[CH]1COc2ccc(Cl)cc12)c3cncc4ccccc34
OpenEye OEToolkits 2.0.7CCC(=O)N(c1cncc2c1cccc2)C(=O)[C@@H]3COc4c3cc(cc4)Cl
CACTVS 3.385CCC(=O)N(C(=O)[C@@H]1COc2ccc(Cl)cc12)c3cncc4ccccc34
OpenEye OEToolkits 2.0.7CCC(=O)N(c1cncc2c1cccc2)C(=O)C3COc4c3cc(cc4)Cl
FormulaC21 H17 Cl N2 O3
Name(3S)-5-chloro-N-(isoquinolin-4-yl)-N-propanoyl-2,3-dihydro-1-benzofuran-3-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain7gje Chain A Residue 404 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB7gje Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors
Resolution2.03 Å
Binding residue
(original residue number in PDB)		M49 F140 L141 G143 C145 H163 M165 E166 D187 Q189
Binding residue
(residue number reindexed from 1)		M49 F140 L141 G143 C145 H163 M165 E166 D187 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:7gje, PDBe:7gje, PDBj:7gje
PDBsum7gje
PubMed37943932
UniProtP0DTD1|R1AB_SARS2 Replicase polyprotein 1ab (Gene Name=rep)

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