Structure of PDB 6dui Chain A Binding Site BS02

Receptor Information
>6dui Chain A (length=300) Species: 557722 (Pseudomonas aeruginosa LESB58) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMIKQRTLKNIIRATGVGLHSGEKVYLTLKPAPVDTGIVFCRTDLDPVVE
IPARAENVGETTMSTTLVKGDVKVDTVEHLLSAMAGLGIDNAYVELSASE
VPIMDGSAGPFVFLIQSAGLQEQEAAKKFIRIKREVSVEEGDKRAVFVPF
DGFKVSFEIDFDHPVFRGRTQQASVDFSSTSFVKEVSRARTFGFMRDIEY
LRSQNLALGGSVENAIVVDENRVLNEDGLRYEDEFVKHKILDAIGDLYLL
GNSLIGEFRGFKSGHALNNQLLRTLIADKDAWEVVTFEDARTAPISYMRP
Ligand information
Ligand IDJ1M
InChIInChI=1S/C24H26N2O6S/c1-24(23(28)25-29,33(2,30)31)13-15-26-14-12-20(16-22(26)27)19-8-10-21(11-9-19)32-17-18-6-4-3-5-7-18/h3-12,14,16,29H,13,15,17H2,1-2H3,(H,25,28)/t24-/m0/s1
InChIKeyQNBNKNVSGBGVPV-DEOSSOPVSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[C](CCN1C=CC(=CC1=O)c2ccc(OCc3ccccc3)cc2)(C(=O)NO)[S](C)(=O)=O
OpenEye OEToolkits 2.0.6C[C@](CCN1C=CC(=CC1=O)c2ccc(cc2)OCc3ccccc3)(C(=O)NO)S(=O)(=O)C
CACTVS 3.385C[C@](CCN1C=CC(=CC1=O)c2ccc(OCc3ccccc3)cc2)(C(=O)NO)[S](C)(=O)=O
OpenEye OEToolkits 2.0.6CC(CCN1C=CC(=CC1=O)c2ccc(cc2)OCc3ccccc3)(C(=O)NO)S(=O)(=O)C
ACDLabs 12.01c1(ccc(cc1)OCc2ccccc2)C=3C=CN(CCC(C(NO)=O)(C)S(C)(=O)=O)C(C=3)=O
FormulaC24 H26 N2 O6 S
Name(2S)-4-{4-[4-(benzyloxy)phenyl]-2-oxopyridin-1(2H)-yl}-N-hydroxy-2-methyl-2-(methylsulfonyl)butanamide
ChEMBL
DrugBank
ZINC
PDB chain6dui Chain A Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6dui Crystal structure of LpxC from Pseudomonas aeruginosa in complex with PT801
Resolution1.55 Å
Binding residue
(original residue number in PDB)		M62 E77 T190 F191 G192 I197 R201 G209 H237 D241 H264
Binding residue
(residue number reindexed from 1)		M63 E78 T191 F192 G193 I198 R202 G210 H238 D242 H265
Annotation score1
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
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Biological Process
External links
PDB RCSB:6dui, PDBe:6dui, PDBj:6dui
PDBsum6dui
PubMed
UniProtB7UZI4|LPXC_PSEA8 UDP-3-O-acyl-N-acetylglucosamine deacetylase (Gene Name=lpxC)

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