Structure of PDB 7fr6 Chain B Binding Site BS01

Receptor Information

>7fr6 Chain B (length=169) Species: 2697049 (Severe acute respiratory syndrome coronavirus 2)

SMVNSFSGYLKLTDNVYIKNADIVEEAKKVKPTVVVNAANVYLKHGGGVA
GALNKATNNAMQVESDDYIATNGPLKVGGSCVLSGHNLAKHCLHVVGPNV
NKGEDIQLLKSAYENFNQHEVLLAPLLSAGIFGADPIHSLRVCVDTVRTN
VYLAVFDKNLYDKLVSSFL

Ligand information

• Ligand ID: WX6
• InChI: InChI=1S/C13H16N4O2/c18-12(17-7-3-1-2-4-8-17)9-5-6-14-11-10(9)15-13(19)16-11/h5-6H,1-4,7-8H2,(H2,14,15,16,19)
• InChIKey: VRIFLYXZFJUMPV-UHFFFAOYSA-N
• SMILES:
  ACDLabs 12.01: O=C(c1ccnc2[NH]c(O)nc21)N1CCCCCC1
  OpenEye OEToolkits 2.0.7: c1cnc2c(c1C(=O)N3CCCCCC3)nc([nH]2)O
  CACTVS 3.385: Oc1[nH]c2nccc(C(=O)N3CCCCCC3)c2n1
• Formula: C13 H16 N4 O2
• Name: (azepan-1-yl)(2-hydroxy-3H-imidazo[4,5-b]pyridin-7-yl)methanone
• PDB chain: 7fr6 Chain B Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7fr6 Ligand screen against SARS-CoV-2 NSP3 macrodomain
• Resolution: 1.0 Å
• Binding residue (original residue number in PDB): Y9 K11 Y17 Y152
• Binding residue (residue number reindexed from 1): Y9 K11 Y17 Y152
• 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:7fr6, PDBe:7fr6, PDBj:7fr6
• PDBsum: 7fr6
• UniProt: P0DTD1|R1AB_SARS2 Replicase polyprotein 1ab (Gene Name=rep)