Structure of PDB 5ru5 Chain A Binding Site BS01

Receptor Information

>5ru5 Chain A (length=167) Species: 2697049 (Severe acute respiratory syndrome coronavirus 2)

VNSFSGYLKLTDNVYIKNADIVEEAKKVKPTVVVNAANVYLKHGGGVAGA
LNKATNNAMQVESDDYIATNGPLKVGGSCVLSGHNLAKHCLHVVGPNVNK
GEDIQLLKSAYENFNQHEVLLAPLLSAGIFGADPIHSLRVCVDTVRTNVY
LAVFDKNLYDKLVSSFL

Ligand information

• Ligand ID: BXW
• InChI: InChI=1S/C9H7NO3S/c11-8-4-14-7-3-5(9(12)13)1-2-6(7)10-8/h1-3H,4H2,(H,10,11)(H,12,13)
• InChIKey: PMIQHWMFUZMWOX-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.370: OC(=O)c1ccc2NC(=O)CSc2c1
  OpenEye OEToolkits 1.7.2: c1cc2c(cc1C(=O)O)SCC(=O)N2
  ACDLabs 12.01: O=C(O)c2ccc1c(SCC(=O)N1)c2
• Formula: C9 H7 N O3 S
• Name: 3-oxo-3,4-dihydro-2H-1,4-benzothiazine-7-carboxylic acid
• ZINC: ZINC000098208711
• PDB chain: 5ru5 Chain A Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5ru5 Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking.
• Resolution: 1.0 Å
• Binding residue (original residue number in PDB): D22 V49 A52 F156
• Binding residue (residue number reindexed from 1): D20 V47 A50 F154
• 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.-

External links

• PDB: RCSB:5ru5, PDBe:5ru5, PDBj:5ru5
• PDBsum: 5ru5
• PubMed: 33853786
• UniProt: P0DTD1|R1AB_SARS2 Replicase polyprotein 1ab (Gene Name=rep)