Structure of PDB 4bo7 Chain D Binding Site BS01

Receptor Information
>4bo7 Chain D (length=239) Species: 208964 (Pseudomonas aeruginosa PAO1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YFQSMSLQGKVALVTGASRGIGQAIALELGRLGAVVIGTATSASGAEKIA
ETLKANGVEGAGLVLDVSSDESVAATLEHIQQHLGQPLIVVNNADDEWFD
VVNTNLNSLYRLSKAVLRGMTKARWGRIINIGSVVGAMGNAGQTNYAAAK
AGLEGFTRALAREVGSRAITVNAVAPGFIDTDMTRELPEAQREALLGQIP
LGRLGQAEEIAKVVGFLASDGAAYVTGATVPVNGGMYMS
Ligand information
Ligand IDJ2T
InChIInChI=1S/C13H12N6/c1-2-9-4-5-11(8-10(9)3-1)14-12-6-7-13-15-17-18-19(13)16-12/h4-8H,1-3H2,(H,14,16)
InChIKeyXUXHXRTXDKMOCI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01n1c(ccc2nnnn12)Nc3cc4c(cc3)CCC4
CACTVS 3.370C1Cc2ccc(Nc3ccc4nnnn4n3)cc2C1
OpenEye OEToolkits 1.7.6c1cc2c(cc1Nc3ccc4nnnn4n3)CCC2
FormulaC13 H12 N6
NameN-(2,3-dihydro-1H-inden-5-yl)tetrazolo[1,5-b]pyridazin-6-amine
ChEMBL
DrugBank
ZINCZINC000008723457
PDB chain4bo7 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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PDB4bo7 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
Binding residue
(residue number reindexed from 1)		V102 L106
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) G16 S141 Y154 K158
Catalytic site (residue number reindexed from 1) G20 S133 Y146 K150
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:4bo7, PDBe:4bo7, PDBj:4bo7
PDBsum4bo7
PubMed24015914
UniProtO54438|FABG_PSEAE 3-oxoacyl-[acyl-carrier-protein] reductase FabG (Gene Name=fabG)

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