Structure of PDB 4bo3 Chain B Binding Site BS01

Receptor Information
>4bo3 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
NGVEGAGLVLDVSSDESVAATLEHIQQHLGQPLIVVNNAGEWFDVVNTNL
NSLYRLSKAVLRGMTKARWGRIINIGSVVGAGQTNYAAAKAGLEGFTRAL
AREVGSRAITVNAVAPGFIDTDMTRELPEAQREALLGQIPLGRLGQAEEI
AKVVGFLASDGAAYVTGATVPVNGGMYMS
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)		L114 G163 F164
Binding residue
(residue number reindexed from 1)		L100 G145 F146
Annotation score1
Binding affinityPDBbind-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) G15 S127 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
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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