Structure of PDB 7k77 Chain A Binding Site BS03

Receptor Information

>7k77 Chain A (length=182) Species: 11320 (Influenza A virus)

VPRGSHMEDFVRQCFNPMIVELAEKAMKEYGEDPKIETNKFAATCTHLEV
CFMYSDGGSKHRFEIIEGRDRIMAWTVVNSICNTTGVEKPKFLPDLYDYK
ENRFIEIGVTRREVHIYYLEKANKIKSEKTHIHIFSFTGEEMATKADYTL
DEESRARIKTRLFTIRQEMASRSLWDSFRQSE

Ligand information

• Ligand ID: U3A
• InChI: InChI=1S/C20H17F3N4O4/c1-31-14-10-11(6-8-24-14)7-9-25-18(29)15-16(28)19(30)27-17(26-15)12-4-2-3-5-13(12)20(21,22)23/h2-6,8,10,28H,7,9H2,1H3,(H,25,29)(H,26,27,30)
• InChIKey: AUIOMZXCKKSZAA-UHFFFAOYSA-N
• SMILES:
  ACDLabs 12.01: C=2(NC(c1ccccc1C(F)(F)F)=NC(C=2O)=O)C(NCCc3ccnc(c3)OC)=O
  OpenEye OEToolkits 2.0.7: COc1cc(ccn1)CCNC(=O)C2=C(C(=O)N=C(N2)c3ccccc3C(F)(F)F)O
  CACTVS 3.385: COc1cc(CCNC(=O)C2=C(O)C(=O)N=C(N2)c3ccccc3C(F)(F)F)ccn1
• Formula: C20 H17 F3 N4 O4
• Name: 5-hydroxy-N-[2-(2-methoxypyridin-4-yl)ethyl]-6-oxo-2-[2-(trifluoromethyl)phenyl]-3,6-dihydropyrimidine-4-carboxamide
• PDB chain: 7k77 Chain A Residue 404

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7k77 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: 2.78 Å
• Binding residue (original residue number in PDB): Y24 E26 K34 A37 H41 D108 E119
• Binding residue (residue number reindexed from 1): Y30 E32 K40 A43 H47 D95 E106
• Annotation score: 1

Gene Ontology

Molecular Function

• GO:0003723 RNA binding

Biological Process

• GO:0039694 viral RNA genome replication

External links

• PDB: RCSB:7k77, PDBe:7k77, PDBj:7k77
• PDBsum: 7k77
• UniProt: C6H0Y9