Structure of PDB 7gil Chain B Binding Site BS01

Receptor Information
>7gil Chain B (length=305) 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
SGVTF
Ligand information
Ligand IDQH6
InChIInChI=1S/C17H12ClFN2O/c18-14-7-11(5-6-15(14)19)8-17(22)21-16-10-20-9-12-3-1-2-4-13(12)16/h1-7,9-10H,8H2,(H,21,22)
InChIKeyFVAXWBDMZWOKGB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Fc1ccc(CC(=O)Nc2cncc3ccccc23)cc1Cl
OpenEye OEToolkits 2.0.7c1ccc2c(c1)cncc2NC(=O)Cc3ccc(c(c3)Cl)F
ACDLabs 12.01Fc1ccc(cc1Cl)CC(=O)Nc1cncc2ccccc21
FormulaC17 H12 Cl F N2 O
Name2-(3-chloro-4-fluorophenyl)-N-(isoquinolin-4-yl)acetamide
ChEMBL
DrugBank
ZINC
PDB chain7gil Chain B Residue 403 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7gil Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors
Resolution2.07 Å
Binding residue
(original residue number in PDB)		H41 M49 F140 L141 N142 H163 H164 M165 E166 D187 R188 Q189
Binding residue
(residue number reindexed from 1)		H41 M49 F140 L141 N142 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

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Molecular Function
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Biological Process
External links
PDB RCSB:7gil, PDBe:7gil, PDBj:7gil
PDBsum7gil
PubMed37943932
UniProtP0DTD1|R1AB_SARS2 Replicase polyprotein 1ab (Gene Name=rep)

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