Structure of PDB 7gic Chain B Binding Site BS01

Receptor Information
>7gic 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 IDQEX
InChIInChI=1S/C18H16N2O/c1-13-5-4-6-14(9-13)10-18(21)20-17-12-19-11-15-7-2-3-8-16(15)17/h2-9,11-12H,10H2,1H3,(H,20,21)
InChIKeyVGTLCIFBGULFDX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1cccc(CC(=O)Nc2cncc3ccccc23)c1
OpenEye OEToolkits 2.0.7Cc1cccc(c1)CC(=O)Nc2cncc3c2cccc3
ACDLabs 12.01Cc1cccc(c1)CC(=O)Nc1cncc2ccccc21
FormulaC18 H16 N2 O
NameN-(isoquinolin-4-yl)-2-(3-methylphenyl)acetamide
ChEMBL
DrugBank
ZINC
PDB chain7gic 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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PDB7gic Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors
Resolution1.92 Å
Binding residue
(original residue number in PDB)		M49 F140 L141 N142 C145 H163 M165 E166 D187
Binding residue
(residue number reindexed from 1)		M49 F140 L141 N142 C145 H163 M165 E166 D187
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:7gic, PDBe:7gic, PDBj:7gic
PDBsum7gic
PubMed37943932
UniProtP0DTD1|R1AB_SARS2 Replicase polyprotein 1ab (Gene Name=rep)

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