Structure of PDB 7rbz Chain A Binding Site BS01

Receptor Information
>7rbz 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 ID4IJ
InChIInChI=1S/C14H11ClN2O2/c15-9-6-10(8-16-7-9)19-14(18)12-2-1-3-13-11(12)4-5-17-13/h1-3,6-8,17H,4-5H2
InChIKeyJROSKNTUYSPHGX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Clc1cncc(OC(=O)c2cccc3NCCc23)c1
OpenEye OEToolkits 2.0.7c1cc(c2c(c1)NCC2)C(=O)Oc3cc(cnc3)Cl
ACDLabs 12.01Clc1cc(cnc1)OC(=O)c1cccc2NCCc12
FormulaC14 H11 Cl N2 O2
Name5-chloropyridin-3-yl 2,3-dihydro-1H-indole-4-carboxylate
ChEMBLCHEMBL4874639
DrugBank
ZINC
PDB chain7rbz 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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PDB7rbz 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=320nM,EC50=15000nM
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:7rbz, PDBe:7rbz, PDBj:7rbz
PDBsum7rbz
PubMed34528437
UniProtP0DTD1|R1AB_SARS2 Replicase polyprotein 1ab (Gene Name=rep)

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