Structure of PDB 4bnu Chain A Binding Site BS01

Receptor Information
>4bnu Chain A (length=239) Species: 208964 (Pseudomonas aeruginosa PAO1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QSMSLQGKVALVTGASRGIGQAIALELGRLGAVVIGTATSASGAEKIAET
LKANGVEGAGLVLDVSSDESVAATLEHIQQHLGQPLIVVNNRMKDDEWFD
VVNTNLNSLYRLSKAVLRGMTKARWGRIINIGSVVGAMGNAGQTNYAAAK
AGLEGFTRALAREVGSRAITVNAVAPGFIDTDMTRELPEAQREALLGQIP
LGRLGQAEEIAKVVGFLASDGAAYVTGATVPVNGGMYMS
Ligand information
Ligand ID9KQ
InChIInChI=1S/C16H11N5/c1-2-6-12(7-3-1)15-19-14-9-5-4-8-13(14)16(20-15)21-10-17-18-11-21/h1-11H
InChIKeyPNPWQEYBCDBCSQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370
OpenEye OEToolkits 1.7.6		c1ccc(cc1)c2nc3ccccc3c(n2)n4cnnc4
ACDLabs 12.01n1c(nc(c2ccccc12)n3cnnc3)c4ccccc4
FormulaC16 H11 N5
Name2-phenyl-4-(1,2,4-triazol-4-yl)quinazoline
ChEMBLCHEMBL3988703
DrugBank
ZINCZINC000008726387
PDB chain4bnu 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]
PDB4bnu Discovery of an Allosteric Inhibitor Binding Site in 3-Oxo-Acyl-Acp Reductase from Pseudomonas Aeruginosa
Resolution2.0 Å
Binding residue
(original residue number in PDB)		W106 V110 L114 A156 G160 G163
Binding residue
(residue number reindexed from 1)		W98 V102 L106 A148 G152 G155
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.70,IC50=0.02uM
Enzymatic activity
Catalytic site (original residue number in PDB) G16 S141 Y154 K158
Catalytic site (residue number reindexed from 1) G18 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:4bnu, PDBe:4bnu, PDBj:4bnu
PDBsum4bnu
PubMed24015914
UniProtO54438|FABG_PSEAE 3-oxoacyl-[acyl-carrier-protein] reductase FabG (Gene Name=fabG)

[Back to BioLiP]