Structure of PDB 4bo5 Chain A Binding Site BS01

Receptor Information
>4bo5 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]
LYFQSMSLQGKVALVTGASRGIGQAIALELGRLGAVVIGTATSASGAEKI
AETLKANGVEGAGLVLDVSSDESVAATLEHIQQHLGQPLIVVNNAGITRD
NDEWFDVVNTNLNSLYRLSKAVLRGMTKARWGRIINIGSVVGAMGNAGQT
NYAAAKAGLEGFTRALAREVGSRAITVNAVAPGFIDTQREALLGQIPLGR
LGQAEEIAKVVGFLASDGAAYVTGATVPVNGGMYMS
Ligand information
Ligand IDWI4
InChIInChI=1S/C13H10ClN5/c14-10-5-1-2-6-11(10)17-12-15-9-16-13(18-12)19-7-3-4-8-19/h1-9H,(H,15,16,17,18)
InChIKeyOQHYTNFJMHVUCY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01
CACTVS 3.370		Clc1ccccc1Nc2ncnc(n2)n3cccc3
OpenEye OEToolkits 1.7.6c1ccc(c(c1)Nc2ncnc(n2)n3cccc3)Cl
FormulaC13 H10 Cl N5
NameN-(2-chlorophenyl)-4-pyrrol-1-yl-1,3,5-triazin-2-amine
ChEMBLCHEMBL1520731
DrugBank
ZINCZINC000000089647
PDB chain4bo5 Chain B Residue 1248 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4bo5 Discovery of an Allosteric Inhibitor Binding Site in 3-Oxo-Acyl-Acp Reductase from Pseudomonas Aeruginosa
Resolution2.6 Å
Binding residue
(original residue number in PDB)		W106 F107 V110 A156 A159 G160
Binding residue
(residue number reindexed from 1)		W104 F105 V108 A154 A157 G158
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.10,IC50=0.08uM
Enzymatic activity
Catalytic site (original residue number in PDB) G16 S141 Y154 K158
Catalytic site (residue number reindexed from 1) G21 S139 Y152 K156
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
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Biological Process
External links
PDB RCSB:4bo5, PDBe:4bo5, PDBj:4bo5
PDBsum4bo5
PubMed24015914
UniProtO54438|FABG_PSEAE 3-oxoacyl-[acyl-carrier-protein] reductase FabG (Gene Name=fabG)

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