Structure of PDB 4d45 Chain E Binding Site BS03

Receptor Information
>4d45 Chain E (length=254) Species: 158879 (Staphylococcus aureus subsp. aureus N315) [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 IDJ47
InChIInChI=1S/C13H7BrClNO2/c14-9-1-3-12(8(5-9)7-16)18-13-4-2-10(15)6-11(13)17/h1-6,17H
InChIKeyFSWFNCWMADYOIM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(c(cc1Cl)O)Oc2ccc(cc2C#N)Br
ACDLabs 12.01Brc2cc(C#N)c(Oc1ccc(Cl)cc1O)cc2
CACTVS 3.385Oc1cc(Cl)ccc1Oc2ccc(Br)cc2C#N
FormulaC13 H7 Br Cl N O2
Name5-bromo-2-(4-chloro-2-hydroxyphenoxy)benzonitrile
ChEMBL
DrugBank
ZINCZINC000221482715
PDB chain4d45 Chain E Residue 1258 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4d45 An Ordered Water Channel in Staphylococcus Aureus Fabi: Unraveling the Mechanism of Substrate Recognition and Reduction.
Resolution2.15 Å
Binding residue
(original residue number in PDB)		A95 A97 Y147 Y157 M160 S197 A198 V201
Binding residue
(residue number reindexed from 1)		A93 A95 Y145 Y155 M158 S195 A196 V199
Annotation score1
Binding affinityMOAD: Ki=0.17nM
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:4d45, PDBe:4d45, PDBj:4d45
PDBsum4d45
PubMed25706582
UniProtA0A0J9X1Y0

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