Structure of PDB 7s3s Chain A Binding Site BS01

Receptor Information
>7s3s Chain A (length=306) 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
SGVTFQ
Ligand information
Ligand ID860
InChIInChI=1S/C17H13ClN2O/c18-14-6-3-4-12(8-14)9-17(21)20-16-11-19-10-13-5-1-2-7-15(13)16/h1-8,10-11H,9H2,(H,20,21)
InChIKeyVFGOVUIYBMUVAD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc2c(c1)cncc2NC(=O)Cc3cccc(c3)Cl
ACDLabs 12.01Clc1cccc(c1)CC(=O)Nc1cncc2ccccc21
CACTVS 3.385Clc1cccc(CC(=O)Nc2cncc3ccccc23)c1
FormulaC17 H13 Cl N2 O
Name2-(3-chlorophenyl)-N-(isoquinolin-4-yl)acetamide
ChEMBL
DrugBank
ZINC
PDB chain7s3s Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7s3s Hit Expansion of a Noncovalent SARS-CoV-2 Main Protease Inhibitor.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		H41 M49 F140 L141 N142 C145 H163 M165 E166 D187
Binding residue
(residue number reindexed from 1)		H41 M49 F140 L141 N142 C145 H163 M165 E166 D187
Annotation score1
Binding affinityBindingDB: IC50=728nM
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

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Molecular Function
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Biological Process
External links
PDB RCSB:7s3s, PDBe:7s3s, PDBj:7s3s
PDBsum7s3s
PubMed35434531
UniProtP0DTD1|R1AB_SARS2 Replicase polyprotein 1ab (Gene Name=rep)

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