Structure of PDB 4alj Chain D Binding Site BS02

Receptor Information
>4alj Chain D (length=254) Species: 1280 (Staphylococcus aureus) [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 IDCH8
InChIInChI=1S/C12H9ClO2/c13-9-6-7-12(11(14)8-9)15-10-4-2-1-3-5-10/h1-8,14H
InChIKeyZVTLRRZWZYDDLD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Clc2cc(O)c(Oc1ccccc1)cc2
OpenEye OEToolkits 1.7.6c1ccc(cc1)Oc2ccc(cc2O)Cl
CACTVS 3.370Oc1cc(Cl)ccc1Oc2ccccc2
FormulaC12 H9 Cl O2
Name5-CHLORO-2-PHENOXYPHENOL
ChEMBLCHEMBL149299
DrugBank
ZINCZINC000013559000
PDB chain4alj Chain D Residue 1257 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4alj Staphylococcus Aureus Fabi: Inhibition, Substrate Recognition and Potential Implications for in Vivo Essentiality
Resolution2.2 Å
Binding residue
(original residue number in PDB)		A95 L102 Y147 Y157 S197 A198 V201
Binding residue
(residue number reindexed from 1)		A93 L100 Y145 Y155 S195 A196 V199
Annotation score1
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4alj, PDBe:4alj, PDBj:4alj
PDBsum4alj
PubMed22579249
UniProtA0A0H3JLH9

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