Structure of PDB 7gkg Chain A Binding Site BS01

Receptor Information
>7gkg Chain A (length=302) 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
SG
Ligand information
Ligand IDQWU
InChIInChI=1S/C19H16ClN3O/c1-19(11-22-16-7-6-13(20)8-15(16)19)18(24)23-17-10-21-9-12-4-2-3-5-14(12)17/h2-10,22H,11H2,1H3,(H,23,24)/t19-/m1/s1
InChIKeyGTVALCQWCWDFRA-LJQANCHMSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1(CNc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4
CACTVS 3.385C[C@]1(CNc2ccc(Cl)cc12)C(=O)Nc3cncc4ccccc34
OpenEye OEToolkits 2.0.7C[C@]1(CNc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4
ACDLabs 12.01Clc1cc2c(cc1)NCC2(C)C(=O)Nc1cncc2ccccc21
CACTVS 3.385C[C]1(CNc2ccc(Cl)cc12)C(=O)Nc3cncc4ccccc34
FormulaC19 H16 Cl N3 O
Name(3S)-5-chloro-N-(isoquinolin-4-yl)-3-methyl-2,3-dihydro-1H-indole-3-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain7gkg Chain A Residue 408 [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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PDB7gkg 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 H163 H164 M165 E166 D187 R188 Q189
Binding residue
(residue number reindexed from 1)		M49 F140 L141 H163 H164 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:7gkg, PDBe:7gkg, PDBj:7gkg
PDBsum7gkg
PubMed37943932
UniProtP0DTD1|R1AB_SARS2 Replicase polyprotein 1ab (Gene Name=rep)

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