Structure of PDB 5u3b Chain A Binding Site BS02

Receptor Information
>5u3b Chain A (length=297) Species: 208964 (Pseudomonas aeruginosa PAO1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MIKQRTLKNIIRATGVGLHSGEKVYLTLKPAPVDTGIVFCRTDLDPVVEI
PARAENVGETTMSTTLVKGDVKVDTVEHLLSAMAGLGIDNAYVELSASEV
PIMDGSAGPFVFLIQSAGLQEQEAAKKFIRIKREVSVEEGDKRAVFVPFD
GFKVSFEIDFDHPVFRTQQASVDFSSTSFVKEVSRARTFGFMRDIEYLRS
QNLALGGSVENAIVVDENRVLNEDGLRYEDEFVKHKILDAIGDLYLLGNS
LIGEFRGFKSGHALNNQLLRTLIADKDAWEVVTFEDARTAPISYMRP
Ligand information
Ligand ID7TD
InChIInChI=1S/C16H21N3O4/c1-4-5-10-23-12-8-6-11(7-9-12)14(20)18-13(15(21)19-22)16(2,3)17/h6-9,13,22H,10,17H2,1-3H3,(H,18,20)(H,19,21)/t13-/m1/s1
InChIKeyJPCUWLVKAJJSLN-CYBMUJFWSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC#CCOc1ccc(cc1)C(=O)NC(C(=O)NO)C(C)(C)N
CACTVS 3.385CC#CCOc1ccc(cc1)C(=O)N[CH](C(=O)NO)C(C)(C)N
CACTVS 3.385
OpenEye OEToolkits 2.0.6		CC#CCOc1ccc(cc1)C(=O)N[C@H](C(=O)NO)C(C)(C)N
ACDLabs 12.01C(C(NO)=O)(C(C)(C)N)NC(=O)c1ccc(OCC#CC)cc1
FormulaC16 H21 N3 O4
NameN-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[(but-2-yn-1-yl)oxy]benzamide
ChEMBLCHEMBL4097399
DrugBank
ZINC
PDB chain5u3b Chain A Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB5u3b Design, Synthesis, and Properties of a Potent Inhibitor of Pseudomonas aeruginosa Deacetylase LpxC.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		E77 T190 F191 I197 G209 S210 V216 H237 D241 H264
Binding residue
(residue number reindexed from 1)		E77 T188 F189 I195 G207 S208 V214 H235 D239 H262
Annotation score1
Binding affinityMOAD: ic50=1.5nM
PDBbind-CN: -logKd/Ki=8.82,IC50=1.5nM
BindingDB: IC50=0.001000nM
Enzymatic activity
Enzyme Commision number 3.5.1.108: UDP-3-O-acyl-N-acetylglucosamine deacetylase.
Gene Ontology
Molecular Function
GO:0016787 hydrolase activity
GO:0046872 metal ion binding
GO:0103117 UDP-3-O-acyl-N-acetylglucosamine deacetylase activity
Biological Process
GO:0006796 phosphate-containing compound metabolic process
GO:0009245 lipid A biosynthetic process
GO:0019637 organophosphate metabolic process
GO:1901135 carbohydrate derivative metabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5u3b, PDBe:5u3b, PDBj:5u3b
PDBsum5u3b
PubMed28549219
UniProtP47205|LPXC_PSEAE UDP-3-O-acyl-N-acetylglucosamine deacetylase (Gene Name=lpxC)

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