Structure of PDB 7v1t Chain A Binding Site BS01

Receptor Information

>7v1t Chain A (length=305) Species: 2697049 (Severe acute respiratory syndrome coronavirus 2)

SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDML
NPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPK
YKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGF
NIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTI
TVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDIL
GPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQC
SGVTF

Ligand information

• Ligand ID: 5IL
• InChI: InChI=1S/C20H20N4O4S/c21-29(27,28)18-7-3-4-13-17(25)12-15(20(26)19(13)18)23-14-5-1-2-6-16(14)24-10-8-22-9-11-24/h1-7,12,22-23H,8-11H2,(H2,21,27,28)
• InChIKey: JAMVFKPFIUKEMG-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.385: N[S](=O)(=O)c1cccc2C(=O)C=C(Nc3ccccc3N4CCNCC4)C(=O)c12
  OpenEye OEToolkits 2.0.7: c1ccc(c(c1)NC2=CC(=O)c3cccc(c3C2=O)S(=O)(=O)N)N4CCNCC4
• Formula: C20 H20 N4 O4 S
• Name: 5,8-bis(oxidanylidene)-7-[(2-piperazin-1-ylphenyl)amino]naphthalene-1-sulfonamide
• PDB chain: 7v1t Chain A Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7v1t SARS-CoV-2 Mpro complex with inhibitor
• Resolution: 2.562 Å
• Binding residue (original residue number in PDB): T25 T26 H41 C44 T45 M49 N142 G143 C145 H164 M165
• Binding residue (residue number reindexed from 1): T25 T26 H41 C44 T45 M49 N142 G143 C145 H164 M165
• 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:7v1t, PDBe:7v1t, PDBj:7v1t
• PDBsum: 7v1t
• UniProt: P0DTD1|R1AB_SARS2 Replicase polyprotein 1ab (Gene Name=rep)