Structure of PDB 4bo1 Chain D Binding Site BS01

Receptor Information
>4bo1 Chain D (length=243) Species: 208964 (Pseudomonas aeruginosa PAO1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ENLYFQSMSLQGKVALVTGASRGIGQAIALELGRLGAVVIGTATSASGAE
KIAETLKANGVEGAGLVLDVSSDESVAATLEHIQQHLGQPLIVVNNAMKD
DEWFDVVNTNLNSLYRLSKAVLRGMTKARWGRIINIGSVVGAGNAGQTNY
AAAKAGLEGFTRALAREVGSRAITVNAVAPGFIDTDMTRELPEAQREALL
GQIPLGRLGQAEEIAKVVGFLASDGAAYVTGATVPVNGGMYMS
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 D 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)		W106 F107 V110 L114 G160 G163 F164
Binding residue
(residue number reindexed from 1)		W103 F104 V107 L111 G156 G159 F160
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) G23 S138 Y150 K154
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
View graph for
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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