Structure of PDB 7gml Chain B Binding Site BS01

Receptor Information
>7gml Chain B (length=298) 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]
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICPNYEDL
LIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQ
PGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCV
SFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAW
LYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQT
GIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTF
Ligand information
Ligand IDRL0
InChIInChI=1S/C19H18ClN3O3S/c1-23(27(2,25)26)16-7-6-14-11-21-12-18(17(14)10-16)22-19(24)9-13-4-3-5-15(20)8-13/h3-8,10-12H,9H2,1-2H3,(H,22,24)
InChIKeyNWQAGGFPSKOROJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN(c1ccc2cncc(c2c1)NC(=O)Cc3cccc(c3)Cl)S(=O)(=O)C
CACTVS 3.385CN(c1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1)[S](C)(=O)=O
ACDLabs 12.01Clc1cccc(c1)CC(=O)Nc1cncc2ccc(cc21)N(C)S(C)(=O)=O
FormulaC19 H18 Cl N3 O3 S
Name2-(3-chlorophenyl)-N-{6-[(methanesulfonyl)(methyl)amino]isoquinolin-4-yl}acetamide
ChEMBL
DrugBank
ZINC
PDB chain7gml Chain B Residue 405 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7gml Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors
Resolution1.912 Å
Binding residue
(original residue number in PDB)		F140 L141 N142 C145 H163 M165 E166 D187 R188
Binding residue
(residue number reindexed from 1)		F133 L134 N135 C138 H156 M158 E159 D180 R181
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:7gml, PDBe:7gml, PDBj:7gml
PDBsum7gml
PubMed37943932
UniProtP0DTD1|R1AB_SARS2 Replicase polyprotein 1ab (Gene Name=rep)

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