Structure of PDB 8wzq Chain B Binding Site BS01

Receptor Information
>8wzq Chain B (length=299) 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]
FRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNP
NYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYK
FVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNI
DYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFFDRQTAQAAGTDTTITV
NVLAWLYAAVINGDRWFLNARTTTLNDFNLVAMKYNYEPLTQDHVDILGP
LSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCS
Ligand information
Ligand IDXIU
InChIInChI=1S/C24H19ClN6O/c25-19-5-3-4-17(12-19)14-30(20-10-8-18(9-11-20)22-13-26-16-27-22)24(32)15-31-23-7-2-1-6-21(23)28-29-31/h1-13,16H,14-15H2,(H,26,27)
InChIKeyNQTRFDLUODRJKC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Clc1cccc(CN(C(=O)Cn2nnc3ccccc23)c4ccc(cc4)c5[nH]cnc5)c1
OpenEye OEToolkits 2.0.7c1ccc2c(c1)nnn2CC(=O)N(Cc3cccc(c3)Cl)c4ccc(cc4)c5cnc[nH]5
FormulaC24 H19 Cl N6 O
Name2-(benzotriazol-1-yl)-~{N}-[(3-chlorophenyl)methyl]-~{N}-[4-(1~{H}-imidazol-5-yl)phenyl]ethanamide;
CCF0058981
ChEMBL
DrugBank
ZINC
PDB chain8wzq Chain B Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8wzq Crystal structure of SARS-CoV-2 main protease (M pro ) mutants in complex with the non-covalent inhibitor CCF0058981.
Resolution1.66 Å
Binding residue
(original residue number in PDB)		T25 H41 C44 M49 L141 N142 C145 H163 M165 E166 D187 R188 Q189
Binding residue
(residue number reindexed from 1)		T23 H39 C42 M47 L139 N140 C143 H161 M163 E164 D185 R186 Q187
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:8wzq, PDBe:8wzq, PDBj:8wzq
PDBsum8wzq
PubMed38056159
UniProtP0DTD1|R1AB_SARS2 Replicase polyprotein 1ab (Gene Name=rep)

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