Structure of PDB 6v6x Chain A Binding Site BS03

Receptor Information

>6v6x Chain A (length=178) Species: 655278 (Influenza A virus (A/Luxembourg/43/2009(H1N1)))

GSHMEDFVRQCFNPMIVELAEKAMKEYGEDPKIETNKFAATCTHLEVCFM
YSDGGSHRFEIIEGRDRIMAWTVVNSICNTTGVEKPKFLPDLYDYKENRF
IEIGVTRREVHIYYLEKANKIKSEKTHIHIFSFTGEEMATKADYTLDEES
RARIKTRLFTIRQEMASRSLWDSFRQSE

Ligand information

• Ligand ID: QQP
• InChI: InChI=1S/C19H15F3N8O3/c20-19(21,22)10-4-2-1-3-9(10)15-28-11(13(31)18(33)29-15)17(32)24-5-6-30-8-27-12-14(23)25-7-26-16(12)30/h1-4,7-8,31H,5-6H2,(H,24,32)(H2,23,25,26)(H,28,29,33)
• InChIKey: ZTWYJHUWLVITMU-UHFFFAOYSA-N
• SMILES:
  ACDLabs 12.01: n3cn(CCNC(C2=C(C(NC(c1ccccc1C(F)(F)F)=N2)=O)O)=O)c4c3c(N)ncn4
  CACTVS 3.385: Nc1ncnc2n(CCNC(=O)C3=C(O)C(=O)NC(=N3)c4ccccc4C(F)(F)F)cnc12
  OpenEye OEToolkits 2.0.7: c1ccc(c(c1)C2=NC(=C(C(=O)N2)O)C(=O)NCCn3cnc4c3ncnc4N)C(F)(F)F
• Formula: C19 H15 F3 N8 O3
• Name: N-[2-(6-amino-9H-purin-9-yl)ethyl]-5-hydroxy-6-oxo-2-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-4-carboxamide
• PDB chain: 6v6x Chain A Residue 203

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6v6x Chemical scaffold recycling: Structure-guided conversion of an HIV integrase inhibitor into a potent influenza virus RNA-dependent RNA polymerase inhibitor designed to minimize resistance potential.
• Resolution: 2.5 Å
• Binding residue (original residue number in PDB): Y24 A37 T38 H41 E80 D108 E119
• Binding residue (residue number reindexed from 1): Y27 A40 T41 H44 E63 D91 E102
• Annotation score: 1

Gene Ontology

Molecular Function

• GO:0003723 RNA binding

Biological Process

• GO:0039694 viral RNA genome replication

External links

• PDB: RCSB:6v6x, PDBe:6v6x, PDBj:6v6x
• PDBsum: 6v6x
• PubMed: 36603507
• UniProt: C6H0Y9