Structure of PDB 8dvo Chain A Binding Site BS03

Receptor Information

>8dvo Chain A (length=180) Species: 11320 (Influenza A virus)

RGSHMEDFVRQCFNPMIVELAEKAMKEYGEDPKIETNKFAAICTHLEVCF
MYSDGGSKHRFEIIEGRDRIMAWTVVNSICNTTGVEKPKFLPDLYDYKEN
RFIEIGVTRREVHIYYLEKANKIKSEKTHIHIFSFTGEEMATKADYTLDE
ESRARIKTRLFTIRQEMASRSLWDSFRQSE

Ligand information

• Ligand ID: U0I
• InChI: InChI=1S/C22H20F3N3O5/c1-33-16-10-12(6-7-15(16)29)8-9-26-20(31)18-19(30)21(32)28-17(27-18)11-13-4-2-3-5-14(13)22(23,24)25/h2-7,10,29-30H,8-9,11H2,1H3,(H,26,31)(H,27,28,32)
• InChIKey: QUQYRTNVRWIOMG-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.385: COc1cc(CCNC(=O)C2=C(O)C(=O)NC(=N2)Cc3ccccc3C(F)(F)F)ccc1O
  ACDLabs 12.01: OC1=C(N=C(Cc2ccccc2C(F)(F)F)NC1=O)C(=O)NCCc1ccc(O)c(OC)c1
  OpenEye OEToolkits 2.0.7: COc1cc(ccc1O)CCNC(=O)C2=C(C(=O)NC(=N2)Cc3ccccc3C(F)(F)F)O
• Formula: C22 H20 F3 N3 O5
• Name: 5-hydroxy-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-6-oxo-2-{[2-(trifluoromethyl)phenyl]methyl}-1,6-dihydropyrimidine-4-carboxamide
• PDB chain: 8dvo Chain A Residue 203

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8dvo 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: 2.33 Å
• Binding residue (original residue number in PDB): A20 Y24 I38 H41 E80 D108 E119
• Binding residue (residue number reindexed from 1): A24 Y28 I42 H45 E65 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:8dvo, PDBe:8dvo, PDBj:8dvo
• PDBsum: 8dvo
• UniProt: C6H0Y9