Structure of PDB 3p3e Chain A Binding Site BS03

Receptor Information
>3p3e Chain A (length=297) Species: 287 (Pseudomonas aeruginosa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MIKQRTLKNIIRATGVGLHSGEKVYLTLKPAPVDTGIVFSRTDLDPVVEI
PARAENVGETTMSTTLVKGDVKVDTVEHLLSAMAGLGIDNAYVELSASEV
PIMDGSAGPFVFLIQSAGLQEQEAAKKFIRIKREVSVEEGDKRAVFVPFD
GFKVSFEIDFDHPVFRGRTQQASVDFSSTSFVKEVSRARTFGFMRDIEYL
RSQNLALGGSVENAIVVDENRVLNEDGLRYEDEFVKHKILDAIGDLYLLG
NSLIGEFRGFKSGHALNNQLLRTLIADKDAWEVVTFEDARTAPISYM
Ligand information
Ligand ID3P3
InChIInChI=1S/C21H18N2O4/c1-15(24)19(21(26)23-27)22-20(25)18-13-11-17(12-14-18)10-6-5-9-16-7-3-2-4-8-16/h2-4,7-8,11-15,19,24,27H,1H3,(H,22,25)(H,23,26)/t15-,19+/m1/s1
InChIKeyVUYMSCCEGRLBAF-BEFAXECRSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0C[C@H]([C@@H](C(=O)NO)NC(=O)c1ccc(cc1)C#CC#Cc2ccccc2)O
CACTVS 3.370C[C@@H](O)[C@H](NC(=O)c1ccc(cc1)C#CC#Cc2ccccc2)C(=O)NO
ACDLabs 12.01O=C(NC(C(=O)NO)C(O)C)c2ccc(C#CC#Cc1ccccc1)cc2
OpenEye OEToolkits 1.7.0CC(C(C(=O)NO)NC(=O)c1ccc(cc1)C#CC#Cc2ccccc2)O
CACTVS 3.370C[CH](O)[CH](NC(=O)c1ccc(cc1)C#CC#Cc2ccccc2)C(=O)NO
FormulaC21 H18 N2 O4
NameN-[(1S,2R)-2-hydroxy-1-(hydroxycarbamoyl)propyl]-4-(4-phenylbuta-1,3-diyn-1-yl)benzamide
ChEMBLCHEMBL1230182
DrugBank
ZINCZINC000003818661
PDB chain3p3e Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3p3e Species-specific and inhibitor-dependent conformations of LpxC: implications for antibiotic design.
Resolution1.28 Å
Binding residue
(original residue number in PDB)		M62 E77 T190 F191 I197 R201 G209 S210 V211 H237 D241 H264
Binding residue
(residue number reindexed from 1)		M62 E77 T190 F191 I197 R201 G209 S210 V211 H237 D241 H264
Annotation score1
Binding affinityBindingDB: Kd=8.35nM
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

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Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3p3e, PDBe:3p3e, PDBj:3p3e
PDBsum3p3e
PubMed21167751
UniProtP47205|LPXC_PSEAE UDP-3-O-acyl-N-acetylglucosamine deacetylase (Gene Name=lpxC)

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