Structure of PDB 8r11 Chain B Binding Site BS01

Receptor Information
>8r11 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 IDXI0
InChIInChI=1S/C18H19ClN2O/c1-13-8-14(12-20-11-13)9-18(22)21-7-3-6-17(21)15-4-2-5-16(19)10-15/h2,4-5,8,10-12,17H,3,6-7,9H2,1H3/t17-/m0/s1
InChIKeyKKNJQFHEHQASFG-KRWDZBQOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cc(cnc1)CC(=O)N2CCC[C@H]2c3cccc(c3)Cl
CACTVS 3.385Cc1cncc(CC(=O)N2CCC[C@H]2c3cccc(Cl)c3)c1
OpenEye OEToolkits 2.0.7Cc1cc(cnc1)CC(=O)N2CCCC2c3cccc(c3)Cl
CACTVS 3.385Cc1cncc(CC(=O)N2CCC[CH]2c3cccc(Cl)c3)c1
FormulaC18 H19 Cl N2 O
Name1-[(2~{S})-2-(3-chlorophenyl)pyrrolidin-1-yl]-2-(5-methylpyridin-3-yl)ethanone
ChEMBL
DrugBank
ZINC
PDB chain8r11 Chain B Residue 701 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB8r11 Identification of SARS-CoV-2 Mpro inhibitors through deep reinforcement learning for de novo drug design and computational chemistry approaches
Resolution1.31 Å
Binding residue
(original residue number in PDB)		M49 L141 C145 H163 H164 M165 E166 D187 R188
Binding residue
(residue number reindexed from 1)		M49 L141 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:8r11, PDBe:8r11, PDBj:8r11
PDBsum8r11
PubMed38911172
UniProtP0DTD1|R1AB_SARS2 Replicase polyprotein 1ab (Gene Name=rep)

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