Structure of PDB 4bnk Chain F Binding Site BS03

Receptor Information
>4bnk Chain F (length=255) Species: 158879 (Staphylococcus aureus subsp. aureus N315) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VNLENKTYVIMGIANKRSIAFGVAKVLDQLGAKLVFTYRKERSRKELEKL
LEQLNQPEAHLYQIDVQSDEEVINGFEQIGKDVGNIDGVYHSIAFANMED
LRGRFSETSREGFLLAQDISSYSLTIVAHEAKKLMPEGGSIVATTYLGGE
FAVQNYNVMGVAKASLEANVKYLALDLGPDNIRVNAISAGPIRTLSAKGV
GGFNTILKEIEERAPLKRNVDQVEVGKTAAYLLSDLSSGVTGENIHVDSG
FHAIK
Ligand information
Ligand IDFPL
InChIInChI=1S/C12H9FO2/c13-9-6-7-12(11(14)8-9)15-10-4-2-1-3-5-10/h1-8,14H
InChIKeyDEMPPYSGPXLMNG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc(cc1)Oc2ccc(cc2O)F
ACDLabs 12.01Fc2ccc(Oc1ccccc1)c(O)c2
CACTVS 3.370Oc1cc(F)ccc1Oc2ccccc2
FormulaC12 H9 F O2
Name5-fluoro-2-phenoxyphenol
ChEMBLCHEMBL149009
DrugBank
ZINC
PDB chain4bnk Chain F Residue 1258 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4bnk Rational Optimization of Drug-Target Residence Time: Insights from Inhibitor Binding to the S. Aureus Fabi Enzyme-Product Complex.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		A95 Y147 Y157 S197 A198
Binding residue
(residue number reindexed from 1)		A94 Y146 Y156 S196 A197
Annotation score1
Binding affinityMOAD: Ki=1.42nM
Enzymatic activity
Catalytic site (original residue number in PDB) Y147 Y157 M160 K164 K199
Catalytic site (residue number reindexed from 1) Y146 Y156 M159 K163 K198
Enzyme Commision number 1.3.1.39: enoyl-[acyl-carrier-protein] reductase (NADPH, Re-specific).
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0004318 enoyl-[acyl-carrier-protein] reductase (NADH) activity
GO:0016491 oxidoreductase activity
GO:0042802 identical protein binding
GO:0141148 enoyl-[acyl-carrier-protein] reductase (NADPH) activity
Biological Process
GO:0006633 fatty acid biosynthetic process

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Molecular Function
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Biological Process
External links
PDB RCSB:4bnk, PDBe:4bnk, PDBj:4bnk
PDBsum4bnk
PubMed23697754
UniProtA0A0H3JLH9

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