Structure of PDB 6vll Chain A Binding Site BS01

Receptor Information

>6vll Chain A (length=182) Species: 655278 (Influenza A virus (A/Luxembourg/43/2009(H1N1)))

LVPRGSHMEDFVRQCFNPMIVELAEKAMKEYGEDPKIETNKFAATCTHLE
VCFMYSDGGSKHRFEIIEGRDRIMAWTVVNSICNTTGVEKPKFLPDLYDY
KENRFIEIGVTRREVHIYYLEKANKIKSEKTHIHIFSFTGEEMATKADYT
LDEESRARIKTRLFTIRQEMASRSLWDSFRQS

Ligand information

• Ligand ID: R3J
• InChI: InChI=1S/C24H27N5O6/c1-24(2,29-23(33)35-14-16-7-5-4-6-8-16)22-27-18(19(30)21(32)28-22)20(31)26-12-10-15-9-11-25-17(13-15)34-3/h4-9,11,13,30H,10,12,14H2,1-3H3,(H,26,31)(H,29,33)(H,27,28,32)
• InChIKey: FTJIBWRYBXLDQU-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.385: COc1cc(CCNC(=O)C2=C(O)C(=O)NC(=N2)C(C)(C)NC(=O)OCc3ccccc3)ccn1
  OpenEye OEToolkits 2.0.7: CC(C)(C1=NC(=C(C(=O)N1)O)C(=O)NCCc2ccnc(c2)OC)NC(=O)OCc3ccccc3
  ACDLabs 12.01: C2(=O)C(=C(C(NCCc1cc(OC)ncc1)=O)N=C(N2)C(NC(OCc3ccccc3)=O)(C)C)O
• Formula: C24 H27 N5 O6
• Name: benzyl [2-(5-hydroxy-4-{[2-(2-methoxypyridin-4-yl)ethyl]carbamoyl}-6-oxo-1,6-dihydropyrimidin-2-yl)propan-2-yl]carbamate
• PDB chain: 6vll Chain A Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6vll 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: 2.87 Å
• Binding residue (original residue number in PDB): Y24 H41 E80 D108 E119
• Binding residue (residue number reindexed from 1): Y31 H48 E68 D96 E107
• Annotation score: 1

Gene Ontology

Molecular Function

• GO:0003723 RNA binding

Biological Process

• GO:0039694 viral RNA genome replication

External links

• PDB: RCSB:6vll, PDBe:6vll, PDBj:6vll
• PDBsum: 6vll
• UniProt: C6H0Y9