Structure of PDB 7n68 Chain A Binding Site BS03

Receptor Information

>7n68 Chain A (length=181) Species: 641501 (Influenza A virus (A/California/04/2009(H1N1)))

PRGSHMEDFVRQCFNPMIVELAEKAMKEYGEDPKIETNKFAAICTHLEVC
FMYSDGGSKHRFEIIEGRDRIMAWTVVNSICNTTGVEKPKFLPDLYDYKE
NRFIEIGVTRREVHIYYLEKANKIKSEKTHIHIFSFTGEEMATKADYTLD
EESRARIKTRLFTIRQEMASRSLWDSFRQSE

Ligand information

• Ligand ID: 0VL
• InChI: InChI=1S/C23H25N5O5/c1-23(2,28-22(32)33-14-16-6-4-3-5-7-16)21-26-17(18(29)20(31)27-21)19(30)25-13-10-15-8-11-24-12-9-15/h3-9,11-12,29H,10,13-14H2,1-2H3,(H,25,30)(H,28,32)(H,26,27,31)
• InChIKey: MJJGKQMTUPRYRX-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: CC(C)(C1=NC(=C(C(=O)N1)O)C(=O)NCCc2ccncc2)NC(=O)OCc3ccccc3
  ACDLabs 12.01: OC1=C(N=C(NC1=O)C(C)(C)NC(=O)OCc1ccccc1)C(=O)NCCc1ccncc1
  CACTVS 3.385: CC(C)(NC(=O)OCc1ccccc1)C2=NC(=C(O)C(=O)N2)C(=O)NCCc3ccncc3
• Formula: C23 H25 N5 O5
• Name: benzyl {2-[(5S)-5-hydroxy-4-oxo-6-{[2-(pyridin-4-yl)ethyl]carbamoyl}-4,5-dihydropyrimidin-2-yl]propan-2-yl}carbamate
• PDB chain: 7n68 Chain A Residue 204

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7n68 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: 2.26 Å
• Binding residue (original residue number in PDB): Y24 I38 H41 E80 D108 E119
• Binding residue (residue number reindexed from 1): Y29 I43 H46 E66 D94 E105
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 3.1.-.-

Gene Ontology

Molecular Function

• GO:0003723 RNA binding

Biological Process

• GO:0039694 viral RNA genome replication

External links

• PDB: RCSB:7n68, PDBe:7n68, PDBj:7n68
• PDBsum: 7n68
• PubMed: 36603507
• UniProt: C3W5S0