Structure of PDB 7x6k Chain A Binding Site BS01

Receptor Information

>7x6k Chain A (length=302) Species: 2697049 (Severe acute respiratory syndrome coronavirus 2)

SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDML
NPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPK
YKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGF
NIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTI
TVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDIL
GPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQC
SG

Ligand information

• Ligand ID: 9FF
• InChI: InChI=1S/C9H7NO/c11-6-8-5-7-3-1-2-4-9(7)10-8/h1-6,10H
• InChIKey: SBNOTUDDIXOFSN-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: c1ccc2c(c1)cc([nH]2)C=O
  CACTVS 3.385: O=Cc1[nH]c2ccccc2c1
• Formula: C9 H7 N O
• Name: 1H-indole-2-carbaldehyde
• ChEMBL: CHEMBL223708
• ZINC: ZINC000004100123
• PDB chain: 7x6k Chain A Residue 701

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7x6k Small-Molecule Thioesters as SARS-CoV-2 Main Protease Inhibitors: Enzyme Inhibition, Structure-Activity Relationships, Antiviral Activity, and X-ray Structure Determination.
• Resolution: 2.34 Å
• Binding residue (original residue number in PDB): P39 H41 C145 H164
• Binding residue (residue number reindexed from 1): P39 H41 C145 H164
• 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:7x6k, PDBe:7x6k, PDBj:7x6k
• PDBsum: 7x6k
• PubMed: 35709506
• UniProt: P0DTD1|R1AB_SARS2 Replicase polyprotein 1ab (Gene Name=rep)