Structure of PDB 6vbr Chain A Binding Site BS03

Receptor Information

>6vbr Chain A (length=179) Species: 655278 (Influenza A virus (A/Luxembourg/43/2009(H1N1)))

GSHMEDFVRQCFNPMIVELAEKAMKEYGEDPKIETNKFAAICTHLEVCFM
YSDGGSKHRFEIIEGRDRIMAWTVVNSICNTTGVEKPKFLPDLYDYKENR
FIEIGVTRREVHIYYLEKANKIKSEKTHIHIFSFTGEEMATKADYTLDEE
SRARIKTRLFTIRQEMASRSLWDSFRQSE

Ligand information

• Ligand ID: QVV
• InChI: InChI=1S/C23H25N9O5/c1-23(2,31-22(36)37-10-13-6-4-3-5-7-13)21-29-14(16(33)20(35)30-21)19(34)25-8-9-32-12-28-15-17(24)26-11-27-18(15)32/h3-7,11-12,33H,8-10H2,1-2H3,(H,25,34)(H,31,36)(H2,24,26,27)(H,29,30,35)
• InChIKey: MEMCKKGWXCKHJK-UHFFFAOYSA-N
• SMILES:
  ACDLabs 12.01: CC(C)(NC(OCc1ccccc1)=O)C2=NC(=C(C(N2)=O)O)C(NCCn4c3ncnc(c3nc4)N)=O
  OpenEye OEToolkits 2.0.7: CC(C)(C1=NC(=C(C(=O)N1)O)C(=O)NCCn2cnc3c2ncnc3N)NC(=O)OCc4ccccc4
  CACTVS 3.385: CC(C)(NC(=O)OCc1ccccc1)C2=NC(=C(O)C(=O)N2)C(=O)NCCn3cnc4c(N)ncnc34
• Formula: C23 H25 N9 O5
• Name: benzyl [2-(4-{[2-(6-amino-9H-purin-9-yl)ethyl]carbamoyl}-5-hydroxy-6-oxo-1,6-dihydropyrimidin-2-yl)propan-2-yl]carbamate;
  SJ000988248
• PDB chain: 6vbr Chain A Residue 204

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6vbr 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: 2.75 Å
• Binding residue (original residue number in PDB): Y24 K34 H41 E80 D108 E119
• Binding residue (residue number reindexed from 1): Y27 K37 H44 E64 D92 E103
• Annotation score: 1

Gene Ontology

Molecular Function

• GO:0003723 RNA binding

Biological Process

• GO:0039694 viral RNA genome replication

External links

• PDB: RCSB:6vbr, PDBe:6vbr, PDBj:6vbr
• PDBsum: 6vbr
• PubMed: 36603507
• UniProt: C6H0Y9