Structure of PDB 4bnj Chain B Binding Site BS01

Receptor Information
>4bnj Chain B (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 IDMJ5
InChIInChI=1S/C13H12O2/c1-10-7-8-13(12(14)9-10)15-11-5-3-2-4-6-11/h2-9,14H,1H3
InChIKeyHUPPMDCSGSHZHI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O(c1ccccc1)c2ccc(cc2O)C
CACTVS 3.370Cc1ccc(Oc2ccccc2)c(O)c1
OpenEye OEToolkits 1.7.6Cc1ccc(c(c1)O)Oc2ccccc2
FormulaC13 H12 O2
Name5-methyl-2-phenoxyphenol
ChEMBLCHEMBL148755
DrugBank
ZINCZINC000013559002
PDB chain4bnj Chain B Residue 1257 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4bnj Rational Optimization of Drug-Target Residence Time: Insights from Inhibitor Binding to the S. Aureus Fabi Enzyme-Product Complex.
Resolution2.4 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
Binding affinityMOAD: Ki=380pM
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:4bnj, PDBe:4bnj, PDBj:4bnj
PDBsum4bnj
PubMed23697754
UniProtA0A0H3JLH9

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