Structure of PDB 4d44 Chain A Binding Site BS02
Receptor Information
>4d44 Chain A (length=254) Species:
158879
(Staphylococcus aureus subsp. aureus N315) [
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NLENKTYVIMGIANKRSIAFGVAKVLDQLGAKLVFTYRKERSRKELEKLL
EQLNQPEAHLYQIDVQSDEEVINGFEQIGKDVGNIDGVYHSIAFANMEDL
RGRFSETSREGFLLAQDISSYSLTIVAHEAKKLMPEGGSIVATTYLGGEF
AVQNYNVMGVAKASLEANVKYLALDLGPDNIRVNAISAGPIRTLSAKGVG
GFNTILKEIEERAPLKRNVDQVEVGKTAAYLLSDLSSGVTGENIHVDSGF
HAIK
Ligand information
Ligand ID
JA3
InChI
InChI=1S/C13H11F2NO2/c1-2-8-6-10(17)12(7-9(8)14)18-11-4-3-5-16-13(11)15/h3-7,17H,2H2,1H3
InChIKey
BJEMGBNLIALWCL-UHFFFAOYSA-N
SMILES
Software
SMILES
ACDLabs 12.01
Fc2ncccc2Oc1cc(F)c(cc1O)CC
CACTVS 3.385
CCc1cc(O)c(Oc2cccnc2F)cc1F
OpenEye OEToolkits 1.7.6
CCc1cc(c(cc1F)Oc2cccnc2F)O
Formula
C13 H11 F2 N O2
Name
5-ethyl-4-fluoro-2-[(2-fluoropyridin-3-yl)oxy]phenol
ChEMBL
CHEMBL2178291
DrugBank
ZINC
ZINC000043200327
PDB chain
4d44 Chain A Residue 1259 [
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Receptor-Ligand Complex Structure
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PDB
4d44
An Ordered Water Channel in Staphylococcus Aureus Fabi: Unraveling the Mechanism of Substrate Recognition and Reduction.
Resolution
1.8 Å
Binding residue
(original residue number in PDB)
A95 L102 Y147 Y157 S197 A198 F204
Binding residue
(residue number reindexed from 1)
A93 L100 Y145 Y155 S195 A196 F202
Annotation score
1
Binding affinity
MOAD
: Ki=0.35nM
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:4d44
,
PDBe:4d44
,
PDBj:4d44
PDBsum
4d44
PubMed
25706582
UniProt
A0A0J9X1Y0
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