Structure of PDB 8e4s Chain A Binding Site BS03

Receptor Information

>8e4s Chain A (length=180) Species: 655278 (Influenza A virus (A/Luxembourg/43/2009(H1N1)))

RGSHMEDFVRQCFNPMIVELAEKAMKEYGEDPKIETNKFAATCTHLEVCF
MYSDGGSKHRFEIIEGRDRIMAWTVVNSICNTTGVEKPKFLPDLYDYKEN
RFIEIGVTRREVHIYYLEKANKIKSEKTHIHIFSFTGEEMATKADYTLDE
ESRARIKTRLFTIRQEMASRSLWDSFRQSE

Ligand information

• Ligand ID: U9U
• InChI: InChI=1S/C20H17F3N4O3/c21-20(22,23)14-4-2-1-3-13(14)11-15-26-16(17(28)19(30)27-15)18(29)25-10-7-12-5-8-24-9-6-12/h1-6,8-9,28H,7,10-11H2,(H,25,29)(H,26,27,30)
• InChIKey: FACMTIGIIYGQOE-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.385: OC1=C(NC(=NC1=O)Cc2ccccc2C(F)(F)F)C(=O)NCCc3ccncc3
  OpenEye OEToolkits 2.0.7: c1ccc(c(c1)CC2=NC(=O)C(=C(N2)C(=O)NCCc3ccncc3)O)C(F)(F)F
  ACDLabs 12.01: FC(F)(F)c1ccccc1CC1=NC(=O)C(O)=C(N1)C(=O)NCCc1ccncc1
• Formula: C20 H17 F3 N4 O3
• Name: 5-hydroxy-6-oxo-N-[2-(pyridin-4-yl)ethyl]-2-{[2-(trifluoromethyl)phenyl]methyl}-3,6-dihydropyrimidine-4-carboxamide
• PDB chain: 8e4s Chain A Residue 203

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8e4s 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: 2.4 Å
• Binding residue (original residue number in PDB): Y24 H41 D108 E119
• Binding residue (residue number reindexed from 1): Y28 H45 D93 E104
• Annotation score: 1

Gene Ontology

Molecular Function

• GO:0003723 RNA binding

Biological Process

• GO:0039694 viral RNA genome replication

External links

• PDB: RCSB:8e4s, PDBe:8e4s, PDBj:8e4s
• PDBsum: 8e4s
• PubMed: 36603507
• UniProt: C6H0Y9