Structure of PDB 6vg9 Chain A Binding Site BS04

Receptor Information
>6vg9 Chain A (length=178) Species: 655278 (Influenza A virus (A/Luxembourg/43/2009(H1N1))) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SHMEDFVRQCFNPMIVELAEKAMKEYGEDPKIETNKFAATCTHLEVCFMY
SDGGSKHRFEIIEGRDRIMAWTVVNSICNTTGVEKPKFLPDLYDYKENRF
IEIGVTRREVHIYYLEKANKIKSEKTHIHIFSFTGEEMATKADYTLDEES
RARIKTRLFTIRQEMASRSLWDSFRQSE
Ligand information
Ligand IDQVV
InChIInChI=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)
InChIKeyMEMCKKGWXCKHJK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01CC(C)(NC(OCc1ccccc1)=O)C2=NC(=C(C(N2)=O)O)C(NCCn4c3ncnc(c3nc4)N)=O
OpenEye OEToolkits 2.0.7CC(C)(C1=NC(=C(C(=O)N1)O)C(=O)NCCn2cnc3c2ncnc3N)NC(=O)OCc4ccccc4
CACTVS 3.385CC(C)(NC(=O)OCc1ccccc1)C2=NC(=C(O)C(=O)N2)C(=O)NCCn3cnc4c(N)ncnc34
FormulaC23 H25 N9 O5
Namebenzyl [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
ChEMBL
DrugBank
ZINC
PDB chain6vg9 Chain A Residue 204 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6vg9 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.
Resolution2.75 Å
Binding residue
(original residue number in PDB)
Y24 H41 D108 E119
Binding residue
(residue number reindexed from 1)
Y26 H43 D91 E102
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0039694 viral RNA genome replication

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Molecular Function

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Biological Process
External links
PDB RCSB:6vg9, PDBe:6vg9, PDBj:6vg9
PDBsum6vg9
PubMed36603507
UniProtC6H0Y9

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