Structure of PDB 4bo3 Chain A Binding Site BS01

Receptor Information
>4bo3 Chain A (length=233) Species: 208964 (Pseudomonas aeruginosa PAO1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MSLQGKVALVTGASRGIGQAIALELGRLGAVVIGTATSASGAEKIAETLK
ANGVEGAGLVLDVSSDESVAATLEHIQQHLGQPLIVVNNKDDEWFDVVNT
NLNSLYRLSKAVLRGMTKARWGRIINIGSVVGGNAGQTNYAAAKAGLEGF
TRALAREVGSRAITVNAVAPGFIDTDMTRELPEAQREALLGQIPLGRLGQ
AEEIAKVVGFLASDGAAYVTGATVPVNGGMYMS
Ligand information
Ligand IDU98
InChIInChI=1S/C12H10F3N3O2S/c13-12(14,15)8-3-1-4-9(7-8)18-11-10(21(16,19)20)5-2-6-17-11/h1-7H,(H,17,18)(H2,16,19,20)
InChIKeyWOYXTNYWFYWXFO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(cc(c1)Nc2c(cccn2)S(=O)(=O)N)C(F)(F)F
ACDLabs 12.01FC(F)(F)c1cc(ccc1)Nc2ncccc2S(=O)(=O)N
CACTVS 3.370N[S](=O)(=O)c1cccnc1Nc2cccc(c2)C(F)(F)F
FormulaC12 H10 F3 N3 O2 S
Name2-(3-(trifluoromethyl)anilino)pyridine-3-sulfonamide
ChEMBLCHEMBL1330078
DrugBank
ZINCZINC000000481463
PDB chain4bo3 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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PDB4bo3 Discovery of an Allosteric Inhibitor Binding Site in 3-Oxo-Acyl-Acp Reductase from Pseudomonas Aeruginosa
Resolution2.5 Å
Binding residue
(original residue number in PDB)		W106 F107 V110 N111 L114 A156 G160 F164
Binding residue
(residue number reindexed from 1)		W94 F95 V98 N99 L102 A142 G146 F150
Annotation score1
Binding affinityMOAD: ic50=0.3uM
PDBbind-CN: -logKd/Ki=6.52,IC50=0.30uM
Enzymatic activity
Catalytic site (original residue number in PDB) G16 S141 Y154 K158
Catalytic site (residue number reindexed from 1) G16 S129 Y140 K144
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:4bo3, PDBe:4bo3, PDBj:4bo3
PDBsum4bo3
PubMed24015914
UniProtO54438|FABG_PSEAE 3-oxoacyl-[acyl-carrier-protein] reductase FabG (Gene Name=fabG)

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