Structure of PDB 4bo0 Chain D Binding Site BS01

Receptor Information
>4bo0 Chain D (length=241) Species: 208964 (Pseudomonas aeruginosa PAO1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMSLQGKVALVTGASRGIGQAIALELGRLGAVVIGTATSASGAEKIAETL
KANGVEGAGLVLDVSSDESVAATLEHIQQHLGQPLIVVNNAGIRMKDDEW
FDVVNTNLNSLYRLSKAVLRGMTKARWGRIINIGSVVGAMGNAGQTNYAA
AKAGLEGFTRALAREVGSRAITVNAVAPGFIDTDMTRELPEAQREALLGQ
IPLGRLGQAEEIAKVVGFLASDGAAYVTGATVPVNGGMYMS
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 C 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)		V110 L114 G163 F164
Binding residue
(residue number reindexed from 1)		V104 L108 G157 F158
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) G16 S141 Y154 K158
Catalytic site (residue number reindexed from 1) G17 S135 Y148 K152
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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