Structure of PDB 5s44 Chain A Binding Site BS01

Receptor Information

>5s44 Chain A (length=165) Species: 2697049 (Severe acute respiratory syndrome coronavirus 2)

SFSGYLKLTDNVYIKNADIVEEAKKVKPTVVVNAANVYLKHGGGVAGALN
KATNNAMQVESDDYIATNGPLKVGGSCVLSGHNLAKHCLHVVGPNVNKGE
DIQLLKSAYENFNQHEVLLAPLLSAGIFGADPIHSLRVCVDTVRTNVYLA
VFDKNLYDKLVSSFL

Ligand information

• Ligand ID: W3A
• InChI: InChI=1S/C5H5BrN2O2/c6-4-1-7-8(2-4)3-5(9)10/h1-2H,3H2,(H,9,10)
• InChIKey: WRXIKBHQDRMYJJ-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: c1c(cn(n1)CC(=O)O)Br
  ACDLabs 12.01: n1cc(cn1CC(=O)O)Br
  CACTVS 3.385: OC(=O)Cn1cc(Br)cn1
• Formula: C5 H5 Br N2 O2
• Name: (4-bromo-1H-pyrazol-1-yl)acetic acid
• ZINC: ZINC000002531016
• PDB chain: 5s44 Chain A Residue 501

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5s44 Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking.
• Resolution: 1.059 Å
• Binding residue (original residue number in PDB): G130 V155 F156 D157 L160
• Binding residue (residue number reindexed from 1): G126 V151 F152 D153 L156
• 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:5s44, PDBe:5s44, PDBj:5s44
• PDBsum: 5s44
• PubMed: 33853786
• UniProt: P0DTD1|R1AB_SARS2 Replicase polyprotein 1ab (Gene Name=rep)