Structure of PDB 4bo2 Chain C Binding Site BS01

Receptor Information
>4bo2 Chain C (length=240) Species: 208964 (Pseudomonas aeruginosa PAO1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YFQSMSLQGKVALVTGASRGIGQAIALELGRLGAVVIGTATSASGAEKIA
ETLKANGVEGAGLVLDVSSDESVAATLEHIQQHLGQPLIVVNNAGIDEWF
DVVNTNLNSLYRLSKAVLRGMTKARWGRIINIGSVVGAMGNAGQTNYAAA
KAGLEGFTRALAREVGSRAITVNAVAPGFIDTDMTRELPEAQREALLGQI
PLGRLGQAEEIAKVVGFLASDGAAYVTGATVPVNGGMYMS
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 C 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)		W106 V110 N111 L114 A159 G160 G163 F164
Binding residue
(residue number reindexed from 1)		W99 V103 N104 L107 A152 G153 G156 F157
Annotation score1
Binding affinityMOAD: ic50=0.05uM
Enzymatic activity
Catalytic site (original residue number in PDB) G16 S141 Y154 K158
Catalytic site (residue number reindexed from 1) G20 S134 Y147 K151
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

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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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