Structure of PDB 7fr1 Chain A Binding Site BS01

Receptor Information

>7fr1 Chain A (length=167) Species: 2697049 (Severe acute respiratory syndrome coronavirus 2)

VNSFSGYLKLTDNVYIKNADIVEEAKKVKPTVVVNAANVYLKHGGGVAGA
LNKATNNAMQVESDDYIATNGPLKVGGSCVLSGHNLAKHCLHVVGPNVNK
GEDIQLLKSAYENFNQHEVLLAPLLSAGIFGADPIHSLRVCVDTVRTNVY
LAVFDKNLYDKLVSSFL

Ligand information

• Ligand ID: WWC
• InChI: InChI=1S/C10H12N6O/c1-10(2-3-10)9(17)16-15-8-6-7(12-4-11-6)13-5-14-8/h4-5H,2-3H2,1H3,(H,16,17)(H2,11,12,13,14,15)
• InChIKey: NBIADPZZLKISOX-UHFFFAOYSA-N
• SMILES:
  ACDLabs 12.01: CC1(CC1)C(=O)NNc1ncnc2nc[NH]c12
  OpenEye OEToolkits 2.0.7: CC1(CC1)C(=O)NNc2c3c(nc[nH]3)ncn2
  CACTVS 3.385: CC1(CC1)C(=O)NNc2ncnc3nc[nH]c23
• Formula: C10 H12 N6 O
• Name: 1-methyl-N'-(7H-purin-6-yl)cyclopropane-1-carbohydrazide
• PDB chain: 7fr1 Chain A Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7fr1 Ligand screen against SARS-CoV-2 NSP3 macrodomain
• Resolution: 1.15 Å
• Binding residue (original residue number in PDB): D22 G48 V49 A52
• Binding residue (residue number reindexed from 1): D20 G46 V47 A50
• 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:7fr1, PDBe:7fr1, PDBj:7fr1
• PDBsum: 7fr1
• UniProt: P0DTD1|R1AB_SARS2 Replicase polyprotein 1ab (Gene Name=rep)