Structure of PDB 4bo7 Chain A Binding Site BS01

Receptor Information
>4bo7 Chain A (length=238) Species: 208964 (Pseudomonas aeruginosa PAO1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QSMSLQGKVALVTGASRGIGQAIALELGRLGAVVIGTATSASGAEKIAET
LKANGVEGAGLVLDVSSDESVAATLEHIQQHLGQPLIVVNNAKDDEWFDV
VNTNLNSLYRLSKAVLRGMTKARWGRIINIGSVVGAMGNAGQTNYAAAKA
GLEGFTRALAREVGSRAITVNAVAPGFIDTDMTRELPEAQREALLGQIPL
GRLGQAEEIAKVVGFLASDGAAYVTGATVPVNGGMYMS
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 A 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)		F107 V110 L114 F164
Binding residue
(residue number reindexed from 1)		F98 V101 L105 F155
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.00,IC50=0.10uM
Enzymatic activity
Catalytic site (original residue number in PDB) G16 S141 Y154 K158
Catalytic site (residue number reindexed from 1) G18 S132 Y145 K149
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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