Structure of PDB 4d42 Chain C Binding Site BS02

Receptor Information
>4d42 Chain C (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 IDW0I
InChIInChI=1S/C18H21FO2/c1-2-3-4-6-9-14-12-17(20)18(13-16(14)19)21-15-10-7-5-8-11-15/h5,7-8,10-13,20H,2-4,6,9H2,1H3
InChIKeyGYPLPHKUBOKVOJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Fc2cc(Oc1ccccc1)c(O)cc2CCCCCC
OpenEye OEToolkits 1.7.6CCCCCCc1cc(c(cc1F)Oc2ccccc2)O
CACTVS 3.385CCCCCCc1cc(O)c(Oc2ccccc2)cc1F
FormulaC18 H21 F O2
Name4-fluoro-5-hexyl-2-phenoxyphenol
ChEMBL
DrugBank
ZINCZINC000221482572
PDB chain4d42 Chain C Residue 1258 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4d42 An ordered water channel in Staphylococcus aureus FabI: unraveling the mechanism of substrate recognition and reduction.
Resolution2.02 Å
Binding residue
(original residue number in PDB)		A95 L102 Y147 Y157 M160 S197 A198 V201 F204 I207
Binding residue
(residue number reindexed from 1)		A94 L101 Y146 Y156 M159 S196 A197 V200 F203 I206
Annotation score1
Binding affinityMOAD: Ki=0.01nM
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:0141148 enoyl-[acyl-carrier-protein] reductase (NADPH) activity
Biological Process
GO:0006633 fatty acid biosynthetic process

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:4d42, PDBe:4d42, PDBj:4d42
PDBsum4d42
PubMed25706582
UniProtA0A0J9X1Y0

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