Structure of PDB 4bo0 Chain A Binding Site BS01

Receptor Information
>4bo0 Chain A (length=235) Species: 208964 (Pseudomonas aeruginosa PAO1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMSLQGKVALVTGASRGIGQAIALELGRLGAVVIGTATSASGAEKIAETL
KANGVEGAGLVLDVSSDESVAATLEHIQQHLGQPLIVVNNAGEWFDVVNT
NLNSLYRLSKAVLRGMTKARWGRIINIGSVVGAMGNAGQTNYAAAKAGLE
GFTRALAREVGSRAITVNAVAPGFIDTDMTRELPEAQREALLGQIPLGRL
GQAEEIAKVVGFLASDGAAYVTGATVPVNGGMYMS
Ligand information
Ligand IDFXE
InChIInChI=1S/C17H18N4O3/c1-21-12-8-6-10-14(24-3)15(12)16(20-21)19-17(22)18-11-7-4-5-9-13(11)23-2/h4-10H,1-3H3,(H2,18,19,20,22)
InChIKeyJTBMRDKIPGSWTG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2Cn1c2cccc(c2c(n1)NC(=O)Nc3ccccc3OC)OC
CACTVS 3.385COc1ccccc1NC(=O)Nc2nn(C)c3cccc(OC)c23
ACDLabs 12.01O=C(Nc1ccccc1OC)Nc3nn(c2cccc(OC)c23)C
FormulaC17 H18 N4 O3
Name1-(4-methoxy-1-methyl-indazol-3-yl)-3-(2-methoxyphenyl)urea
ChEMBLCHEMBL1323288
DrugBank
ZINCZINC000000147646
PDB chain4bo0 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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PDB4bo0 Discovery of an Allosteric Inhibitor Binding Site in 3-Oxo-Acyl-Acp Reductase from Pseudomonas Aeruginosa
Resolution2.4 Å
Binding residue
(original residue number in PDB)		W106 V110 L114 A156 G160
Binding residue
(residue number reindexed from 1)		W94 V98 L102 A144 G148
Annotation score1
Binding affinityMOAD: ic50=0.2uM
PDBbind-CN: -logKd/Ki=6.70,IC50=0.20uM
Enzymatic activity
Catalytic site (original residue number in PDB) G16 S141 Y154 K158
Catalytic site (residue number reindexed from 1) G17 S129 Y142 K146
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:4bo0, PDBe:4bo0, PDBj:4bo0
PDBsum4bo0
PubMed24015914
UniProtO54438|FABG_PSEAE 3-oxoacyl-[acyl-carrier-protein] reductase FabG (Gene Name=fabG)

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