Structure of PDB 9bkq Chain D Binding Site BS01

Receptor Information

>9bkq Chain D (length=203) Species: 648998 (Penguinpox virus)

SATTIQKELENIVVKERQNKKDTILMGLKVEVPWNYCDWASISFYDVRLE
SGILDMESIAVKYMTGCDIPPHVTLGITNKDQEANFQRFKELTRNIDLTS
LSFTCKEVICFPQSRASKELGANGRAVVMKLEASDDVKALRNVLFNVVPT
PRDIFGPVLSDPVWCPHVTIGYVRADDEDNKNSFIELAEAFRGSKIKVIG
WCE

Ligand information

• Ligand ID: A1AQN
• InChI: InChI=1S/C10H14N5O6PS/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(17)7(4(1-16)20-10)21-22(18,19)23/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,23)/t4-,6+,7+,10+/m0/s1
• InChIKey: GJFFFGIFPPIFQW-HGOUYRHRSA-N
• SMILES:
  CACTVS 3.385: Nc1ncnc2n(cnc12)[C@@H]3O[C@@H](CO)[C@@H](O[P](O)(S)=O)[C@H]3O
  OpenEye OEToolkits 2.0.7: c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@@H](O3)CO)OP(=O)(O)S)O)N
  CACTVS 3.385: Nc1ncnc2n(cnc12)[CH]3O[CH](CO)[CH](O[P](O)(S)=O)[CH]3O
  ACDLabs 12.01: O=P(O)(S)OC1C(CO)OC(n2cnc3c(N)ncnc32)C1O
  OpenEye OEToolkits 2.0.7: c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CO)OP(=O)(O)S)O)N
• Formula: C10 H14 N5 O6 P S
• Name: 9-{3-O-[(S)-thiophosphono]-alpha-L-lyxofuranosyl}-9H-purin-6-amine
• PDB chain: 9bkq Chain D Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 9bkq Animal and bacterial viruses share conserved mechanisms of immune evasion.
• Resolution: 2.1 Å
• Binding residue (original residue number in PDB): T23 L25 Y63 H72 T74 I77 H167 T169
• Binding residue (residue number reindexed from 1): T23 L25 Y63 H72 T74 I77 H167 T169
• Annotation score: 1

External links

• PDB: RCSB:9bkq, PDBe:9bkq, PDBj:9bkq
• PDBsum: 9bkq
• PubMed: 39197447
• UniProt: A0A068EGP0