Structure of PDB 3u1y Chain A Binding Site BS02

Receptor Information
>3u1y Chain A (length=299) 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
NSLIGEFRGFKSGHALNNQLLRTLIADKDAWEVVTFEDARTAPISYMRP
Ligand information
Ligand ID03I
InChIInChI=1S/C25H34N2O6S/c1-25(24(28)26-29,34(2,30)31)13-12-20-4-6-21(7-5-20)22-8-10-23(11-9-22)33-17-3-14-27-15-18-32-19-16-27/h4-11,29H,3,12-19H2,1-2H3,(H,26,28)/t25-/m1/s1
InChIKeyGGIDQMXKOSYOHO-RUZDIDTESA-N
SMILES
SoftwareSMILES
CACTVS 3.370C[C](CCc1ccc(cc1)c2ccc(OCCCN3CCOCC3)cc2)(C(=O)NO)[S](C)(=O)=O
CACTVS 3.370C[C@@](CCc1ccc(cc1)c2ccc(OCCCN3CCOCC3)cc2)(C(=O)NO)[S](C)(=O)=O
ACDLabs 12.01O=S(=O)(C)C(C(=O)NO)(C)CCc1ccc(cc1)c3ccc(OCCCN2CCOCC2)cc3
OpenEye OEToolkits 1.7.2CC(CCc1ccc(cc1)c2ccc(cc2)OCCCN3CCOCC3)(C(=O)NO)S(=O)(=O)C
OpenEye OEToolkits 1.7.2C[C@@](CCc1ccc(cc1)c2ccc(cc2)OCCCN3CCOCC3)(C(=O)NO)S(=O)(=O)C
FormulaC25 H34 N2 O6 S
Name(2R)-N-hydroxy-2-methyl-2-(methylsulfonyl)-4-{4'-[3-(morpholin-4-yl)propoxy]biphenyl-4-yl}butanamide
ChEMBLCHEMBL1956144
DrugBank
ZINCZINC000073298364
PDB chain3u1y Chain A Residue 405 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3u1y Potent inhibitors of LpxC for the treatment of Gram-negative infections.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		M62 E77 T190 F191 G192 F193 I197 V216 H237 K238 D241 H264
Binding residue
(residue number reindexed from 1)		M62 E77 T190 F191 G192 F193 I197 V216 H237 K238 D241 H264
Annotation score1
Binding affinityMOAD: ic50<2.13nM
PDBbind-CN: -logKd/Ki=8.67,IC50<2.13nM
BindingDB: IC50=0.172nM
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:3u1y, PDBe:3u1y, PDBj:3u1y
PDBsum3u1y
PubMed22175825
UniProtP47205|LPXC_PSEAE UDP-3-O-acyl-N-acetylglucosamine deacetylase (Gene Name=lpxC)

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