Structure of PDB 7fr5 Chain A Binding Site BS01

Receptor Information

>7fr5 Chain A (length=167) Species: 2697049 (Severe acute respiratory syndrome coronavirus 2)

VNSFSGYLKLTDNVYIKNADIVEEAKKVKPTVVVNAANVYLKHGGGVAGA
LNKATNNAMQVESDDYIATNGPLKVGGSCVLSGHNLAKHCLHVVGPNVNK
GEDIQLLKSAYENFNQHEVLLAPLLSAGIFGADPIHSLRVCVDTVRTNVY
LAVFDKNLYDKLVSSFL

Ligand information

• Ligand ID: WWT
• InChI: InChI=1S/C10H12N4O2/c1-2-4-12-9(15)6-3-5-11-8-7(6)13-10(16)14-8/h3,5H,2,4H2,1H3,(H,12,15)(H2,11,13,14,16)
• InChIKey: JAOVHLJGWXTEMD-UHFFFAOYSA-N
• SMILES:
  ACDLabs 12.01: CCCNC(=O)c1ccnc2[NH]c(O)nc12
  OpenEye OEToolkits 2.0.7: CCCNC(=O)c1ccnc2c1nc([nH]2)O
  CACTVS 3.385: CCCNC(=O)c1ccnc2[nH]c(O)nc12
• Formula: C10 H12 N4 O2
• Name: 2-hydroxy-N-propyl-3H-imidazo[4,5-b]pyridine-7-carboxamide
• PDB chain: 7fr5 Chain A Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7fr5 Ligand screen against SARS-CoV-2 NSP3 macrodomain
• Resolution: 1.0 Å
• Binding residue (original residue number in PDB): I23 V49 G130 F156
• Binding residue (residue number reindexed from 1): I21 V47 G128 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:7fr5, PDBe:7fr5, PDBj:7fr5
• PDBsum: 7fr5
• UniProt: P0DTD1|R1AB_SARS2 Replicase polyprotein 1ab (Gene Name=rep)