Structure of PDB 4bo2 Chain B Binding Site BS01

Receptor Information
>4bo2 Chain B (length=235) Species: 208964 (Pseudomonas aeruginosa PAO1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SLQGKVALVTGASRGIGQAIALELGRLGAVVIGTATSASGAEKIAETLKA
NGVEGAGLVLDVSSDESVAATLEHIQQHLGQPLIVVNNAGIDEWFDVVNT
NLNSLYRLSKAVLRGMTKARWGRIINIGSVVGAMGNAGQTNYAAAKAGLE
GFTRALAREVGSRAITVNAVAPGFIDTDMTRELPEAQREALLGQIPLGRL
GQAEEIAKVVGFLASDGAAYVTGATVPVNGGMYMS
Ligand information
Ligand ID36K
InChIInChI=1S/C17H18N4O2/c1-3-21-14-10-6-4-8-12(14)18-16(21)20-17(22)19-13-9-5-7-11-15(13)23-2/h4-11H,3H2,1-2H3,(H2,18,19,20,22)
InChIKeyWKOVXILFHOSNRH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCn1c(NC(=O)Nc2ccccc2OC)nc3ccccc13
OpenEye OEToolkits 1.9.2CCn1c2ccccc2nc1NC(=O)Nc3ccccc3OC
ACDLabs 12.01O=C(Nc1ccccc1OC)Nc3nc2ccccc2n3CC
FormulaC17 H18 N4 O2
Name1-(1-ethylbenzimidazol-2-yl)-3-(2-methoxyphenyl)urea
ChEMBLCHEMBL1413141
DrugBank
ZINCZINC000013152723
PDB chain4bo2 Chain A Residue 1248 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4bo2 Discovery of an Allosteric Inhibitor Binding Site in 3-Oxo-Acyl-Acp Reductase from Pseudomonas Aeruginosa
Resolution1.9 Å
Binding residue
(original residue number in PDB)		F107 L114 A156 G160 G163 F164
Binding residue
(residue number reindexed from 1)		F95 L102 A144 G148 G151 F152
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.30,IC50=0.05uM
Enzymatic activity
Catalytic site (original residue number in PDB) G16 S141 Y154 K158
Catalytic site (residue number reindexed from 1) G15 S129 Y142 K146
Enzyme Commision number 1.1.1.100: 3-oxoacyl-[acyl-carrier-protein] reductase.
Gene Ontology
Molecular Function
GO:0004316 3-oxoacyl-[acyl-carrier-protein] reductase (NADPH) activity
GO:0016491 oxidoreductase activity
GO:0016616 oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor
GO:0050661 NADP binding
GO:0051287 NAD binding
Biological Process
GO:0006633 fatty acid biosynthetic process
GO:0030497 fatty acid elongation

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:4bo2, PDBe:4bo2, PDBj:4bo2
PDBsum4bo2
PubMed24015914
UniProtO54438|FABG_PSEAE 3-oxoacyl-[acyl-carrier-protein] reductase FabG (Gene Name=fabG)

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