Structure of PDB 4bnu Chain D Binding Site BS01

Receptor Information
>4bnu Chain D (length=246) Species: 208964 (Pseudomonas aeruginosa PAO1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LYFQSMSLQGKVALVTGASRGIGQAIALELGRLGAVVIGTATSASGAEKI
AETLKANGVEGAGLVLDVSSDESVAATLEHIQQHLGQPLIVVNNAGIVRM
KDDEWFDVVNTNLNSLYRLSKAVLRGMTKARWGRIINIGSVVGAMGNAGQ
TNYAAAKAGLEGFTRALAREVGSRAITVNAVAPGFIDTDMTRELPEAQRE
ALLGQIPLGRLGQAEEIAKVVGFLASDGAAYVTGATVPVNGGMYMS
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 D 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)		F107 V110 N111 L114 G160 G163 F164
Binding residue
(residue number reindexed from 1)		F106 V109 N110 L113 G159 G162 F163
Annotation score1
Binding affinityMOAD: ic50=0.02uM
Enzymatic activity
Catalytic site (original residue number in PDB) G16 S141 Y154 K158
Catalytic site (residue number reindexed from 1) G21 S140 Y153 K157
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]