Structure of PDB 7fr9 Chain A Binding Site BS01

Receptor Information

>7fr9 Chain A (length=167) Species: 2697049 (Severe acute respiratory syndrome coronavirus 2)

VNSFSGYLKLTDNVYIKNADIVEEAKKVKPTVVVNAANVYLKHGGGVAGA
LNKATNNAMQVESDDYIATNGPLKVGGSCVLSGHNLAKHCLHVVGPNVNK
GEDIQLLKSAYENFNQHEVLLAPLLSAGIFGADPIHSLRVCVDTVRTNVY
LAVFDKNLYDKLVSSFL

Ligand information

• Ligand ID: WXK
• InChI: InChI=1S/C11H12N4O4S/c1-11(2-3-11)15-20(18,19)6-4-7-8(12-5-6)13-10(17)14-9(7)16/h4-5,15H,2-3H2,1H3,(H2,12,13,14,16,17)
• InChIKey: CSGYXQGPYNFEFB-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.385: CC1(CC1)N[S](=O)(=O)c2cnc3NC(=O)NC(=O)c3c2
  ACDLabs 12.01: CC1(CC1)NS(=O)(=O)c1cnc2NC(=O)NC(=O)c2c1
  OpenEye OEToolkits 2.0.7: CC1(CC1)NS(=O)(=O)c2cc3c(nc2)NC(=O)NC3=O
• Formula: C11 H12 N4 O4 S
• Name: N-(1-methylcyclopropyl)-2,4-dioxo-1,2,3,4-tetrahydropyrido[2,3-d]pyrimidine-6-sulfonamide
• PDB chain: 7fr9 Chain A Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7fr9 Ligand screen against SARS-CoV-2 NSP3 macrodomain
• Resolution: 1.0 Å
• Binding residue (original residue number in PDB): D22 I23 V49 A52 A129 G130 V155 F156 D157 L160
• Binding residue (residue number reindexed from 1): D20 I21 V47 A50 A127 G128 V153 F154 D155 L158
• 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:7fr9, PDBe:7fr9, PDBj:7fr9
• PDBsum: 7fr9
• UniProt: P0DTD1|R1AB_SARS2 Replicase polyprotein 1ab (Gene Name=rep)