Structure of PDB 7rc0 Chain A Binding Site BS01

Receptor Information
>7rc0 Chain A (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 ID4I9
InChIInChI=1S/C15H11ClN2O2/c1-9-12(16)7-17-8-14(9)20-15(19)11-3-2-4-13-10(11)5-6-18-13/h2-8,18H,1H3
InChIKeyIUYFODOLXCDVEV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1c(Cl)cncc1OC(=O)c2cccc3[nH]ccc23
OpenEye OEToolkits 2.0.7Cc1c(cncc1Cl)OC(=O)c2cccc3c2cc[nH]3
ACDLabs 12.01Cc1c(Cl)cncc1OC(=O)c1cccc2[NH]ccc12
FormulaC15 H11 Cl N2 O2
Name5-chloro-4-methylpyridin-3-yl 1H-indole-4-carboxylate
ChEMBLCHEMBL4862535
DrugBank
ZINC
PDB chain7rc0 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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PDB7rc0 Indole Chloropyridinyl Ester-Derived SARS-CoV-2 3CLpro Inhibitors: Enzyme Inhibition, Antiviral Efficacy, Structure-Activity Relationship, and X-ray Structural Studies.
Resolution1.65 Å
Binding residue
(original residue number in PDB)		P39 H41 C145 H164
Binding residue
(residue number reindexed from 1)		P39 H41 C145 H164
Annotation score1
Binding affinityBindingDB: IC50=2220nM,EC50=19300nM
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:7rc0, PDBe:7rc0, PDBj:7rc0
PDBsum7rc0
PubMed34528437
UniProtP0DTD1|R1AB_SARS2 Replicase polyprotein 1ab (Gene Name=rep)

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