Structure of PDB 4bnn Chain E Binding Site BS02

Receptor Information
>4bnn Chain E (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 IDJUS
InChIInChI=1S/C19H21NO2/c1-2-3-4-5-8-15-11-12-19(17(21)13-15)22-18-10-7-6-9-16(18)14-20/h6-7,9-13,21H,2-5,8H2,1H3
InChIKeyRPZKERMNVCALKE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CCCCCCc1ccc(Oc2ccccc2C#N)c(O)c1
OpenEye OEToolkits 1.7.6CCCCCCc1ccc(c(c1)O)Oc2ccccc2C#N
ACDLabs 12.01N#Cc2c(Oc1ccc(cc1O)CCCCCC)cccc2
FormulaC19 H21 N O2
Name2-(2-CYANOPHENOXY)-5-HEXYLPHENOL
ChEMBLCHEMBL3360252
DrugBank
ZINCZINC000095921221
PDB chain4bnn Chain E Residue 1257 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB4bnn Rational Optimization of Drug-Target Residence Time: Insights from Inhibitor Binding to the S. Aureus Fabi Enzyme-Product Complex.
Resolution2.25 Å
Binding residue
(original residue number in PDB)		A95 L102 Y147 Y157 S197 A198 V201
Binding residue
(residue number reindexed from 1)		A94 L101 Y146 Y156 S196 A197 V200
Annotation score1
Binding affinityMOAD: Ki=120pM
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4bnn, PDBe:4bnn, PDBj:4bnn
PDBsum4bnn
PubMed23697754
UniProtA0A0H3JLH9

[Back to BioLiP]