Structure of PDB 7gdp Chain A Binding Site BS01

Receptor Information
>7gdp 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 IDMVX
InChIInChI=1S/C14H13ClN4O2/c15-8-1-4-12-10(5-8)11(6-21-12)13(20)17-14-18-16-7-19(14)9-2-3-9/h1,4-5,7,9,11H,2-3,6H2,(H,17,18,20)/t11-/m1/s1
InChIKeyUWYNTVRTJWFJEK-LLVKDONJSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Clc1ccc2OC[CH](C(=O)Nc3nncn3C4CC4)c2c1
CACTVS 3.385Clc1ccc2OC[C@@H](C(=O)Nc3nncn3C4CC4)c2c1
OpenEye OEToolkits 2.0.7c1cc2c(cc1Cl)[C@@H](CO2)C(=O)Nc3nncn3C4CC4
ACDLabs 12.01Clc1cc2c(cc1)OCC2C(=O)Nc1nncn1C1CC1
OpenEye OEToolkits 2.0.7c1cc2c(cc1Cl)C(CO2)C(=O)Nc3nncn3C4CC4
FormulaC14 H13 Cl N4 O2
Name(3S)-5-chloro-N-(4-cyclopropyl-4H-1,2,4-triazol-3-yl)-2,3-dihydro-1-benzofuran-3-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain7gdp Chain A Residue 405 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7gdp Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors
Resolution1.821 Å
Binding residue
(original residue number in PDB)		H41 M49 F140 N142 C145 H163 M165 E166 D187
Binding residue
(residue number reindexed from 1)		H41 M49 F140 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

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:7gdp, PDBe:7gdp, PDBj:7gdp
PDBsum7gdp
PubMed37943932
UniProtP0DTD1|R1AB_SARS2 Replicase polyprotein 1ab (Gene Name=rep)

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