Structure of PDB 4bnk Chain E Binding Site BS02

Receptor Information
>4bnk Chain E (length=254) Species: 158879 (Staphylococcus aureus subsp. aureus N315) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NLENKTYVIMGIANKRSIAFGVAKVLDQLGAKLVFTYRKERSRKELEKLL
EQLNQPEAHLYQIDVQSDEEVINGFEQIGKDVGNIDGVYHSIAFANMEDL
RGRFSETSREGFLLAQDISSYSLTIVAHEAKKLMPEGGSIVATTYLGGEF
AVQNYNVMGVAKASLEANVKYLALDLGPDNIRVNAISAGPIRTLSAKGVG
GFNTILKEIEERAPLKRNVDQVEVGKTAAYLLSDLSSGVTGENIHVDSGF
HAIK
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 E Residue 1259 [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)		L102 Y147 Y157 M160 S197 A198 V201
Binding residue
(residue number reindexed from 1)		L100 Y145 Y155 M158 S195 A196 V199
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) Y145 Y155 M158 K162 K197
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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