Structure of PDB 8wzq Chain A Binding Site BS01

Receptor Information

>8wzq Chain A (length=303) Species: 2697049 (Severe acute respiratory syndrome coronavirus 2)

FRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNP
NYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYK
FVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNI
DYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFFDRQTAQAAGTDTTITV
NVLAWLYAAVINGDRWFLNARTTTLNDFNLVAMKYNYEPLTQDHVDILGP
LSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSG
VTF

Ligand information

• Ligand ID: XIU
• InChI: InChI=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)
• InChIKey: NQTRFDLUODRJKC-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.385: Clc1cccc(CN(C(=O)Cn2nnc3ccccc23)c4ccc(cc4)c5[nH]cnc5)c1
  OpenEye OEToolkits 2.0.7: c1ccc2c(c1)nnn2CC(=O)N(Cc3cccc(c3)Cl)c4ccc(cc4)c5cnc[nH]5
• Formula: C24 H19 Cl N6 O
• Name: 2-(benzotriazol-1-yl)-~{N}-[(3-chlorophenyl)methyl]-~{N}-[4-(1~{H}-imidazol-5-yl)phenyl]ethanamide;
  CCF0058981
• PDB chain: 8wzq Chain A Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8wzq Crystal structure of SARS-CoV-2 main protease (M pro ) mutants in complex with the non-covalent inhibitor CCF0058981.
• Resolution: 1.66 Å
• Binding residue (original residue number in PDB): T25 H41 C44 M49 F140 L141 N142 C145 H163 M165 E166 D187 R188 Q189
• Binding residue (residue number reindexed from 1): T23 H39 C42 M47 F138 L139 N140 C143 H161 M163 E164 D185 R186 Q187
• Annotation score: 1

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

External links

• PDB: RCSB:8wzq, PDBe:8wzq, PDBj:8wzq
• PDBsum: 8wzq
• PubMed: 38056159
• UniProt: P0DTD1|R1AB_SARS2 Replicase polyprotein 1ab (Gene Name=rep)