Structure of PDB 4bo4 Chain B Binding Site BS01

Receptor Information
>4bo4 Chain B (length=240) Species: 208964 (Pseudomonas aeruginosa PAO1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NLYFQSMSLQGKVALVTGASRGIGQAIALELGRLGAVVIGTATSASGAEK
IAETLKANGVEGAGLVLDVSSDESVAATLEHIQQHLGQPLIVVNNADEWF
DVVNTNLNSLYRLSKAVLRGMTKARWGRIINIGSVVGAMGNAGQTNYAAA
KAGLEGFTRALAREVGSRAITVNAVAPGFIDTDMTRELPEAQREALLGQI
PLGRLGQAEEIAKVVGFLASDGAAYVTGATVPVNGGMYMS
Ligand information
Ligand ID36G
InChIInChI=1S/C17H18N2O2/c1-21-16-11-5-3-9-14(16)18-17(20)19-12-6-8-13-7-2-4-10-15(13)19/h2-5,7,9-11H,6,8,12H2,1H3,(H,18,20)
InChIKeyVGJHYDGTJKYGLB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(Nc1ccccc1OC)N3c2ccccc2CCC3
CACTVS 3.385COc1ccccc1NC(=O)N2CCCc3ccccc23
OpenEye OEToolkits 1.9.2COc1ccccc1NC(=O)N2CCCc3c2cccc3
FormulaC17 H18 N2 O2
NameN-(2-methoxyphenyl)-3,4-dihydro-2H-quinoline-1-carboxamide
ChEMBL
DrugBank
ZINCZINC000000318945
PDB chain4bo4 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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PDB4bo4 Discovery of an Allosteric Inhibitor Binding Site in 3-Oxo-Acyl-Acp Reductase from Pseudomonas Aeruginosa
Resolution2.7 Å
Binding residue
(original residue number in PDB)		F107 V110 N111 G160
Binding residue
(residue number reindexed from 1)		F100 V103 N104 G153
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.89,IC50=0.13uM
Enzymatic activity
Catalytic site (original residue number in PDB) G16 S141 Y154 K158
Catalytic site (residue number reindexed from 1) G22 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
View graph for
Biological Process
External links
PDB RCSB:4bo4, PDBe:4bo4, PDBj:4bo4
PDBsum4bo4
PubMed24015914
UniProtO54438|FABG_PSEAE 3-oxoacyl-[acyl-carrier-protein] reductase FabG (Gene Name=fabG)

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