Structure of PDB 7fr8 Chain B Binding Site BS01

Receptor Information

>7fr8 Chain B (length=169) Species: 2697049 (Severe acute respiratory syndrome coronavirus 2)

SMVNSFSGYLKLTDNVYIKNADIVEEAKKVKPTVVVNAANVYLKHGGGVA
GALNKATNNAMQVESDDYIATNGPLKVGGSCVLSGHNLAKHCLHVVGPNV
NKGEDIQLLKSAYENFNQHEVLLAPLLSAGIFGADPIHSLRVCVDTVRTN
VYLAVFDKNLYDKLVSSFL

Ligand information

• Ligand ID: WXF
• InChI: InChI=1S/C12H14N4O3/c1-7-6-16(4-5-19-7)11(17)8-2-3-13-10-9(8)14-12(18)15-10/h2-3,7H,4-6H2,1H3,(H2,13,14,15,18)/t7-/m1/s1
• InChIKey: HZXBKRVXTGQUNC-SSDOTTSWSA-N
• SMILES:
  ACDLabs 12.01: CC1CN(CCO1)C(=O)c1ccnc2[NH]c(O)nc21
  OpenEye OEToolkits 2.0.7: CC1CN(CCO1)C(=O)c2ccnc3c2nc([nH]3)O
  OpenEye OEToolkits 2.0.7: C[C@@H]1CN(CCO1)C(=O)c2ccnc3c2nc([nH]3)O
  CACTVS 3.385: C[CH]1CN(CCO1)C(=O)c2ccnc3[nH]c(O)nc23
  CACTVS 3.385: C[C@@H]1CN(CCO1)C(=O)c2ccnc3[nH]c(O)nc23
• Formula: C12 H14 N4 O3
• Name: (2-hydroxy-3H-imidazo[4,5-b]pyridin-7-yl)[(2R)-2-methylmorpholin-4-yl]methanone
• PDB chain: 7fr8 Chain B Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7fr8 Ligand screen against SARS-CoV-2 NSP3 macrodomain
• Resolution: 1.0 Å
• Binding residue (original residue number in PDB): Y9 Y17 Y152
• Binding residue (residue number reindexed from 1): Y9 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:7fr8, PDBe:7fr8, PDBj:7fr8
• PDBsum: 7fr8
• UniProt: P0DTD1|R1AB_SARS2 Replicase polyprotein 1ab (Gene Name=rep)