Structure of PDB 4bo1 Chain B Binding Site BS01

Receptor Information
>4bo1 Chain B (length=229) Species: 208964 (Pseudomonas aeruginosa PAO1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SLQGKVALVTGASRGIGQAIALELGRLGAVVIGTATSASGAEKIAETLKA
NGVEGAGLVLDVSSDESVAATLEHIQQHLGQPLIVVNNAGDEWFDVVNTN
LNSLYRLSKAVLRGMTKARWGRIINIGSVVAGQTNYAAAKAGLEGFTRAL
AREVGSRAITVNAVAPGFIDTDMTRELPEAQREALLGQIPLGRLGQAEEI
AKVVGFLASDGAAYVTGATVPVNGGMYMS
Ligand information
Ligand IDNKH
InChIInChI=1S/C18H15ClN2O3/c1-23-15-10-14(16(24-2)9-13(15)19)21-18(22)12-7-3-5-11-6-4-8-20-17(11)12/h3-10H,1-2H3,(H,21,22)
InChIKeyZOLFBMDMHYBSQF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Clc1c(OC)cc(c(OC)c1)NC(=O)c2cccc3cccnc23
OpenEye OEToolkits 1.9.2COc1cc(c(cc1Cl)OC)NC(=O)c2cccc3c2nccc3
CACTVS 3.385COc1cc(NC(=O)c2cccc3cccnc23)c(OC)cc1Cl
FormulaC18 H15 Cl N2 O3
NameN-(4-CHLORO-2,5-DIMETHOXYPHENYL)QUINOLINE-8-CARBOXAMIDE
ChEMBLCHEMBL3988922
DrugBank
ZINCZINC000008231765
PDB chain4bo1 Chain B Residue 1248 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4bo1 Discovery of an Allosteric Inhibitor Binding Site in 3-Oxo-Acyl-Acp Reductase from Pseudomonas Aeruginosa
Resolution2.2 Å
Binding residue
(original residue number in PDB)		F107 V110 L114 G160 G163
Binding residue
(residue number reindexed from 1)		F94 V97 L101 G142 G145
Annotation score1
Binding affinityMOAD: ic50=0.05uM
PDBbind-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 S128 Y136 K140
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:4bo1, PDBe:4bo1, PDBj:4bo1
PDBsum4bo1
PubMed24015914
UniProtO54438|FABG_PSEAE 3-oxoacyl-[acyl-carrier-protein] reductase FabG (Gene Name=fabG)

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