Structure of PDB 4bnh Chain C Binding Site BS03
Receptor Information
>4bnh Chain C (length=255) Species:
158879
(Staphylococcus aureus subsp. aureus N315) [
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VNLENKTYVIMGIANKRSIAFGVAKVLDQLGAKLVFTYRKERSRKELEKL
LEQLNQPEAHLYQIDVQSDEEVINGFEQIGKDVGNIDGVYHSIAFANMED
LRGRFSETSREGFLLAQDISSYSLTIVAHEAKKLMPEGGSIVATTYLGGE
FAVQNYNVMGVAKASLEANVKYLALDLGPDNIRVNAISAGPIRTLSAKGV
GGFNTILKEIEERAPLKRNVDQVEVGKTAAYLLSDLSSGVTGENIHVDSG
FHAIK
Ligand information
Ligand ID
6PN
InChI
InChI=1S/C18H22O2/c1-2-3-4-6-9-15-12-13-18(17(19)14-15)20-16-10-7-5-8-11-16/h5,7-8,10-14,19H,2-4,6,9H2,1H3
InChIKey
SXGQGHHNOWYMRT-UHFFFAOYSA-N
SMILES
Software
SMILES
OpenEye OEToolkits 1.7.6
CCCCCCc1ccc(c(c1)O)Oc2ccccc2
CACTVS 3.370
CCCCCCc1ccc(Oc2ccccc2)c(O)c1
ACDLabs 12.01
O(c1ccccc1)c2ccc(cc2O)CCCCCC
Formula
C18 H22 O2
Name
5-hexyl-2-phenoxyphenol
ChEMBL
CHEMBL264682
DrugBank
ZINC
ZINC000014961112
PDB chain
4bnh Chain C Residue 1258 [
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Receptor-Ligand Complex Structure
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PDB
4bnh
Rational Optimization of Drug-Target Residence Time: Insights from Inhibitor Binding to the S. Aureus Fabi Enzyme-Product Complex.
Resolution
2.15 Å
Binding residue
(original residue number in PDB)
A95 Y147 Y157 S197 V201
Binding residue
(residue number reindexed from 1)
A94 Y146 Y156 S196 V200
Annotation score
1
Binding affinity
MOAD
: Ki=10pM
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
View graph for
Biological Process
External links
PDB
RCSB:4bnh
,
PDBe:4bnh
,
PDBj:4bnh
PDBsum
4bnh
PubMed
23697754
UniProt
A0A0H3JLH9
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