Structure of PDB 4d41 Chain A Binding Site BS02

Receptor Information
>4d41 Chain A (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 IDJA1
InChIInChI=1S/C18H21NO4/c1-2-3-4-5-6-14-7-12-18(17(20)13-14)23-16-10-8-15(9-11-16)19(21)22/h7-13,20H,2-6H2,1H3
InChIKeyNNNQXCYHIVPZRH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCCCCCc1ccc(c(c1)O)Oc2ccc(cc2)[N+](=O)[O-]
ACDLabs 12.01[O-][N+](=O)c2ccc(Oc1ccc(cc1O)CCCCCC)cc2
CACTVS 3.385CCCCCCc1ccc(Oc2ccc(cc2)[N+]([O-])=O)c(O)c1
FormulaC18 H21 N O4
Name5-HEXYL-2-(4-NITROPHENOXY)PHENOL
ChEMBLCHEMBL264417
DrugBank
ZINCZINC000029050109
PDB chain4d41 Chain A Residue 1259 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4d41 An Ordered Water Channel in Staphylococcus Aureus Fabi: Unraveling the Mechanism of Substrate Recognition and Reduction.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		A95 F96 A97 Y157 M160 S197 V201
Binding residue
(residue number reindexed from 1)		A93 F94 A95 Y155 M158 S195 V199
Annotation score1
Binding affinityMOAD: Ki=0.05nM
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: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:4d41, PDBe:4d41, PDBj:4d41
PDBsum4d41
PubMed25706582
UniProtA0A0J9X1X7

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