Structure of PDB 7mty Chain A Binding Site BS04

Receptor Information
>7mty Chain A (length=181) Species: 641501 (Influenza A virus (A/California/04/2009(H1N1))) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PRGSHMEDFVRQCFNPMIVELAEKAMKEYGEDPKIETNKFAAICTHLEVC
FMYSDGGSKHRFEIIEGRDRIMAWTVVNSICNTTGVEKPKFLPDLYDYKE
NRFIEIGVTRREVHIYYLEKANKIKSEKTHIHIFSFTGEEMATKADYTLD
EESRARIKTRLFTIRQEMASRSLWDSFRQSE
Ligand information
Ligand IDW5V
InChIInChI=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)
InChIKeyPXMDINKIDXMYND-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7COc1cc(ccn1)CCNC(=O)C2=C(C(=O)N=C(N2)c3c(cccc3F)F)O
CACTVS 3.385COc1cc(CCNC(=O)C2=C(O)C(=O)N=C(N2)c3c(F)cccc3F)ccn1
ACDLabs 12.01C2(=C(C(=O)N=C(c1c(F)cccc1F)N2)O)C(=O)NCCc3cc(OC)ncc3
FormulaC19 H16 F2 N4 O4
Name2-(2,6-difluorophenyl)-5-hydroxy-N-[2-(2-methoxypyridin-4-yl)ethyl]-6-oxo-3,6-dihydropyrimidine-4-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain7mty Chain A Residue 404 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7mty 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.
Resolution2.38 Å
Binding residue
(original residue number in PDB)		H41 E80 D108 E119
Binding residue
(residue number reindexed from 1)		H46 E66 D94 E105
Annotation score1
Enzymatic activity
Enzyme Commision number 3.1.-.-
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:7mty, PDBe:7mty, PDBj:7mty
PDBsum7mty
PubMed36603507
UniProtC3W5S0

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