Structure of PDB 4bnl Chain E Binding Site BS02

Receptor Information
>4bnl 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 IDW1G
InChIInChI=1S/C15H14O2/c1-2-6-12-9-10-15(14(16)11-12)17-13-7-4-3-5-8-13/h2-5,7-11,16H,1,6H2
InChIKeyDBZGFSBCPYRHRA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Oc1cc(CC=C)ccc1Oc2ccccc2
ACDLabs 12.01O(c1ccccc1)c2ccc(cc2O)C\C=C
OpenEye OEToolkits 1.9.2C=CCc1ccc(c(c1)O)Oc2ccccc2
FormulaC15 H14 O2
Name2-PHENOXY-5-(2-PROPENYL)PHENOL
ChEMBL
DrugBank
ZINCZINC000095921369
PDB chain4bnl 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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PDB4bnl Rational Optimization of Drug-Target Residence Time: Insights from Inhibitor Binding to the S. Aureus Fabi Enzyme-Product Complex.
Resolution2.15 Å
Binding residue
(original residue number in PDB)		A95 L102 Y147 Y157 S197 V201
Binding residue
(residue number reindexed from 1)		A94 L101 Y146 Y156 S196 V200
Annotation score1
Binding affinityMOAD: Ki=110pM
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:4bnl, PDBe:4bnl, PDBj:4bnl
PDBsum4bnl
PubMed23697754
UniProtA0A0H3JLH9

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