Structure of PDB 4bo0 Chain B Binding Site BS01
Receptor Information
>4bo0 Chain B (length=237) Species:
208964
(Pseudomonas aeruginosa PAO1) [
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SMSLQGKVALVTGASRGIGQAIALELGRLGAVVIGTATSASGAEKIAETL
KANGVEGAGLVLDVSSDESVAATLEHIQQHLGQPLIVVNNAGIDEWFDVV
NTNLNSLYRLSKAVLRGMTKARWGRIINIGSVVGAMGNAGQTNYAAAKAG
LEGFTRALAREVGSRAITVNAVAPGFIDTDMTRELPEAQREALLGQIPLG
RLGQAEEIAKVVGFLASDGAAYVTGATVPVNGGMYMS
Ligand information
Ligand ID
FXE
InChI
InChI=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)
InChIKey
JTBMRDKIPGSWTG-UHFFFAOYSA-N
SMILES
Software
SMILES
OpenEye OEToolkits 1.9.2
Cn1c2cccc(c2c(n1)NC(=O)Nc3ccccc3OC)OC
CACTVS 3.385
COc1ccccc1NC(=O)Nc2nn(C)c3cccc(OC)c23
ACDLabs 12.01
O=C(Nc1ccccc1OC)Nc3nn(c2cccc(OC)c23)C
Formula
C17 H18 N4 O3
Name
1-(4-methoxy-1-methyl-indazol-3-yl)-3-(2-methoxyphenyl)urea
ChEMBL
CHEMBL1323288
DrugBank
ZINC
ZINC000000147646
PDB chain
4bo0 Chain A Residue 1248 [
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Receptor-Ligand Complex Structure
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PDB
4bo0
Discovery of an Allosteric Inhibitor Binding Site in 3-Oxo-Acyl-Acp Reductase from Pseudomonas Aeruginosa
Resolution
2.4 Å
Binding residue
(original residue number in PDB)
F107 L114 A156 G160 G163 F164
Binding residue
(residue number reindexed from 1)
F97 L104 A146 G150 G153 F154
Annotation score
1
Binding affinity
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 S131 Y144 K148
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
PDBsum
4bo0
PubMed
24015914
UniProt
O54438
|FABG_PSEAE 3-oxoacyl-[acyl-carrier-protein] reductase FabG (Gene Name=fabG)
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