Structure of PDB 4bo8 Chain A Binding Site BS01

Receptor Information
>4bo8 Chain A (length=236) Species: 208964 (Pseudomonas aeruginosa PAO1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QSMSLQGKVALVTGASRGIGQAIALELGRLGAVVIGTATSASGAEKIAET
LKANGVEGAGLVLDVSSDESVAATLEHIQQHLGQPLIVVNNAGEWFDVVN
TNLNSLYRLSKAVLRGMTKARWGRIINIGSVVGAMGNAGQTNYAAAKAGL
EGFTRALAREVGSRAITVNAVAPGFIDTDMTRELPEAQREALLGQIPLGR
LGQAEEIAKVVGFLASDGAAYVTGATVPVNGGMYMS
Ligand information
Ligand ID34X
InChIInChI=1S/C16H14FN5O/c17-12-8-4-5-9-13(12)20-16(23)21-22-10-14(19-15(22)18)11-6-2-1-3-7-11/h1-10H,(H2,18,19)(H2,20,21,23)
InChIKeyFMZIYXRGFBYERG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1ccc(cc1)c2cn(c(n2)N)NC(=O)Nc3ccccc3F
ACDLabs 12.01O=C(Nn1cc(nc1N)c2ccccc2)Nc3ccccc3F
CACTVS 3.385Nc1nc(cn1NC(=O)Nc2ccccc2F)c3ccccc3
FormulaC16 H14 F N5 O
Name1-(2-AMINO-4-PHENYLIMIDAZOL-1-YL)-3-(2-FLUOROPHENYL)UREA
ChEMBLCHEMBL3989093
DrugBank
ZINCZINC000009338279
PDB chain4bo8 Chain B Residue 1248 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB4bo8 Discovery of an Allosteric Inhibitor Binding Site in 3-Oxo-Acyl-Acp Reductase from Pseudomonas Aeruginosa
Resolution2.7 Å
Binding residue
(original residue number in PDB)		W106 V110 N111 L114 A156 G163 F164
Binding residue
(residue number reindexed from 1)		W95 V99 N100 L103 A145 G152 F153
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.92,IC50=0.12uM
Enzymatic activity
Catalytic site (original residue number in PDB) G16 S141 Y154 K158
Catalytic site (residue number reindexed from 1) G18 S130 Y143 K147
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:4bo8, PDBe:4bo8, PDBj:4bo8
PDBsum4bo8
PubMed24015914
UniProtO54438|FABG_PSEAE 3-oxoacyl-[acyl-carrier-protein] reductase FabG (Gene Name=fabG)

[Back to BioLiP]