Structure of PDB 7kvl Chain A Binding Site BS01

Receptor Information

>7kvl Chain A (length=304) Species: 2697049 (Severe acute respiratory syndrome coronavirus 2)

GAMSGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSE
DMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPK
TPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGS
VGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTD
TTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHV
DILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVV
RQCS

Ligand information

• Ligand ID: X4P
• InChI: InChI=1S/C6H5ClN2O/c7-5-3-4(6(8)10)1-2-9-5/h1-3H,(H2,8,10)
• InChIKey: DEMJOLRJLACBRX-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: c1cnc(cc1C(=O)N)Cl
  ACDLabs 12.01: C(N)(c1cc(Cl)ncc1)=O
  CACTVS 3.385: NC(=O)c1ccnc(Cl)c1
• Formula: C6 H5 Cl N2 O
• Name: 2-chloropyridine-4-carboxamide
• ZINC: ZINC000000154099
• PDB chain: 7kvl Chain A Residue 503

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7kvl A Crystallographic Snapshot of SARS-CoV-2 Main Protease Maturation Process.
• Resolution: 2.09 Å
• Binding residue (original residue number in PDB): V233 Y237 K269 Q273
• Binding residue (residue number reindexed from 1): V236 Y240 K272 Q276
• 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:7kvl, PDBe:7kvl, PDBj:7kvl
• PDBsum: 7kvl
• PubMed: 34174328
• UniProt: P0DTD1|R1AB_SARS2 Replicase polyprotein 1ab (Gene Name=rep)