Structure of PDB 7k87 Chain A Binding Site BS04

Receptor Information

>7k87 Chain A (length=181) Species: 11320 (Influenza A virus)

PRGSHMEDFVRQCFNPMIVELAEKAMKEYGEDPKIETNKFAATCTHLEVC
FMYSDGGSKHRFEIIEGRDRIMAWTVVNSICNTTGVEKPKFLPDLYDYKE
NRFIEIGVTRREVHIYYLEKANKIKSEKTHIHIFSFTGEEMATKADYTLD
EESRARIKTRLFTIRQEMASRSLWDSFRQSE

Ligand information

• Ligand ID: W5V
• InChI: InChI=1S/C19H16F2N4O4/c1-29-13-9-10(5-7-22-13)6-8-23-18(27)15-16(26)19(28)25-17(24-15)14-11(20)3-2-4-12(14)21/h2-5,7,9,26H,6,8H2,1H3,(H,23,27)(H,24,25,28)
• InChIKey: PXMDINKIDXMYND-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: COc1cc(ccn1)CCNC(=O)C2=C(C(=O)N=C(N2)c3c(cccc3F)F)O
  CACTVS 3.385: COc1cc(CCNC(=O)C2=C(O)C(=O)N=C(N2)c3c(F)cccc3F)ccn1
  ACDLabs 12.01: C2(=C(C(=O)N=C(c1c(F)cccc1F)N2)O)C(=O)NCCc3cc(OC)ncc3
• Formula: C19 H16 F2 N4 O4
• Name: 2-(2,6-difluorophenyl)-5-hydroxy-N-[2-(2-methoxypyridin-4-yl)ethyl]-6-oxo-3,6-dihydropyrimidine-4-carboxamide
• PDB chain: 7k87 Chain A Residue 404

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7k87 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: 2.7 Å
• Binding residue (original residue number in PDB): K34 H41 D108 E119
• Binding residue (residue number reindexed from 1): K39 H46 D94 E105
• Annotation score: 1

Gene Ontology

Molecular Function

• GO:0003723 RNA binding

Biological Process

• GO:0039694 viral RNA genome replication

External links

• PDB: RCSB:7k87, PDBe:7k87, PDBj:7k87
• PDBsum: 7k87
• PubMed: 36603507
• UniProt: C6H0Y9