Structure of PDB 6mae Chain A Binding Site BS01

Receptor Information
>6mae 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
GFKVSFEIDFDHPVFRGTQQASVDFSTSFVKEVSRARTFGFMRDIEYLRS
QNLALGGSVENAIVVDENRVLNEDGLRYEDEFVKHKILDAIGDLYLLGNS
LIGEFRGFKSGHALNNQLLRTLIADKDAWEVVTFEDARTAPISYMRP
Ligand information
Ligand IDJBA
InChIInChI=1S/C19H22N2O6S/c1-19(17(22)20-24,28(2,25)26)11-16-12-21(18(23)27-16)15-9-7-14(8-10-15)6-5-13-3-4-13/h7-10,13,16,24H,3-4,11-12H2,1-2H3,(H,20,22)/t16-,19+/m0/s1
InChIKeyZXMGACHEILAVEA-QFBILLFUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(CC1CN(C(=O)O1)c2ccc(cc2)C#CC3CC3)(C(=O)NO)S(=O)(=O)C
ACDLabs 12.01O=S(=O)(C)C(C)(CC3OC(N(c1ccc(cc1)C#CC2CC2)C3)=O)C(NO)=O
OpenEye OEToolkits 2.0.6C[C@@](C[C@H]1CN(C(=O)O1)c2ccc(cc2)C#CC3CC3)(C(=O)NO)S(=O)(=O)C
CACTVS 3.385C[C@@](C[C@H]1CN(C(=O)O1)c2ccc(cc2)C#CC3CC3)(C(=O)NO)[S](C)(=O)=O
CACTVS 3.385C[C](C[CH]1CN(C(=O)O1)c2ccc(cc2)C#CC3CC3)(C(=O)NO)[S](C)(=O)=O
FormulaC19 H22 N2 O6 S
Name(2R)-3-{(5S)-3-[4-(cyclopropylethynyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl}-N-hydroxy-2-methyl-2-(methylsulfonyl)propanamide
ChEMBLCHEMBL4437188
DrugBank
ZINC
PDB chain6mae Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6mae Application of Virtual Screening to the Identification of New LpxC Inhibitor Chemotypes, Oxazolidinone and Isoxazoline.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		L18 H19 M62 E77 T190 F191 G192 A206 A214 H237 D241 H264
Binding residue
(residue number reindexed from 1)		L18 H19 M62 E77 T188 F189 G190 A204 A212 H235 D239 H262
Annotation score1
Binding affinityMOAD: Kd=0.065nM
BindingDB: Kd=0.065000nM
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:6mae, PDBe:6mae, PDBj:6mae
PDBsum6mae
PubMed30226381
UniProtP47205|LPXC_PSEAE UDP-3-O-acyl-N-acetylglucosamine deacetylase (Gene Name=lpxC)

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