Structure of PDB 4bo5 Chain C Binding Site BS01

Receptor Information
>4bo5 Chain C (length=234) Species: 208964 (Pseudomonas aeruginosa PAO1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MSLQGKVALVTGASRGIGQAIALELGRLGAVVIGTATSASGAEKIAETLK
ANGVEGAGLVLDVSSDESVAATLEHIQQHLGQPLIVVNNADEWFDVVNTN
LNSLYRLSKAVLRGMTKARWGRIINIGSVVGAMGNAGQTNYAAAKAGLEG
FTRALAREVGSRAITVNAVAPGFIDTDMTRELPEAQREALLGQIPLGRLG
QAEEIAKVVGFLASDGAAYVTGATVPVNGGMYMS
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 D 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)		V110 L114 A159 G160
Binding residue
(residue number reindexed from 1)		V97 L101 A146 G147
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) G16 S141 Y154 K158
Catalytic site (residue number reindexed from 1) G16 S128 Y141 K145
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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