Structure of PDB 4alk Chain B Binding Site BS02

Receptor Information
>4alk Chain B (length=255) Species: 1280 (Staphylococcus aureus) [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 IDE9P
InChIInChI=1S/C14H14O2/c1-2-11-8-9-14(13(15)10-11)16-12-6-4-3-5-7-12/h3-10,15H,2H2,1H3
InChIKeyXZOPHRPAUNJURP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2CCc1ccc(c(c1)O)Oc2ccccc2
ACDLabs 12.01O(c1ccccc1)c2ccc(cc2O)CC
CACTVS 3.385CCc1ccc(Oc2ccccc2)c(O)c1
FormulaC14 H14 O2
Name5-ETHYL-2-PHENOXYPHENOL
ChEMBL
DrugBank
ZINCZINC000014961100
PDB chain4alk Chain B Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4alk Staphylococcus Aureus Fabi: Inhibition, Substrate Recognition and Potential Implications for in Vivo Essentiality
Resolution1.9 Å
Binding residue
(original residue number in PDB)		A95 Y147 Y157 S197
Binding residue
(residue number reindexed from 1)		A94 Y146 Y156 S196
Annotation score1
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
View graph for
Biological Process
External links
PDB RCSB:4alk, PDBe:4alk, PDBj:4alk
PDBsum4alk
PubMed22579249
UniProtA0A0H3JLH9

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