Structure of PDB 7gfr Chain A Binding Site BS01

Receptor Information
>7gfr Chain A (length=304) 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
SGVT
Ligand information
Ligand IDOIE
InChIInChI=1S/C16H12ClN3O/c17-12-5-6-19-13(7-12)8-16(21)20-15-10-18-9-11-3-1-2-4-14(11)15/h1-7,9-10H,8H2,(H,20,21)
InChIKeyWBAYRCXMIZFJCT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Clc1ccnc(CC(=O)Nc2cncc3ccccc23)c1
ACDLabs 12.01O=C(Cc1cc(Cl)ccn1)Nc1cncc2ccccc21
OpenEye OEToolkits 2.0.7c1ccc2c(c1)cncc2NC(=O)Cc3cc(ccn3)Cl
FormulaC16 H12 Cl N3 O
Name2-(4-chloropyridin-2-yl)-N-(isoquinolin-4-yl)acetamide
ChEMBL
DrugBank
ZINC
PDB chain7gfr Chain A Residue 404 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7gfr Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors
Resolution1.46 Å
Binding residue
(original residue number in PDB)		H41 M49 F140 L141 N142 C145 H163 H164 M165 E166 D187 R188
Binding residue
(residue number reindexed from 1)		H41 M49 F140 L141 N142 C145 H163 H164 M165 E166 D187 R188
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:7gfr, PDBe:7gfr, PDBj:7gfr
PDBsum7gfr
PubMed37943932
UniProtP0DTD1|R1AB_SARS2 Replicase polyprotein 1ab (Gene Name=rep)

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