Structure of PDB 7gjc Chain A Binding Site BS01

Receptor Information
>7gjc Chain A (length=300) 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
Ligand information
Ligand IDQM3
InChIInChI=1S/C21H15ClN2O3/c22-14-5-6-18-16(9-14)21(7-8-27-18)10-19(25)24(20(21)26)17-12-23-11-13-3-1-2-4-15(13)17/h1-6,9,11-12H,7-8,10H2/t21-/m0/s1
InChIKeyQOLVOMOIQPMUFC-NRFANRHFSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc2c(c1)cncc2N3C(=O)C[C@@]4(C3=O)CCOc5c4cc(cc5)Cl
CACTVS 3.385Clc1ccc2OCC[C]3(CC(=O)N(C3=O)c4cncc5ccccc45)c2c1
CACTVS 3.385Clc1ccc2OCC[C@]3(CC(=O)N(C3=O)c4cncc5ccccc45)c2c1
ACDLabs 12.01Clc1ccc2OCCC3(CC(=O)N(C3=O)c3cncc4ccccc43)c2c1
OpenEye OEToolkits 2.0.7c1ccc2c(c1)cncc2N3C(=O)CC4(C3=O)CCOc5c4cc(cc5)Cl
FormulaC21 H15 Cl N2 O3
Name(1'P,3'S)-6-chloro-1'-(isoquinolin-4-yl)-2,3-dihydrospiro[[1]benzopyran-4,3'-pyrrolidine]-2',5'-dione
ChEMBL
DrugBank
ZINC
PDB chain7gjc Chain A Residue 403 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7gjc Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors
Resolution1.932 Å
Binding residue
(original residue number in PDB)		H41 F140 L141 C145 H163 H164 M165 E166 D187 Q189
Binding residue
(residue number reindexed from 1)		H41 F140 L141 C145 H163 H164 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:7gjc, PDBe:7gjc, PDBj:7gjc
PDBsum7gjc
PubMed37943932
UniProtP0DTD1|R1AB_SARS2 Replicase polyprotein 1ab (Gene Name=rep)

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