Structure of PDB 2ves Chain A Binding Site BS02

Receptor Information
>2ves Chain A (length=294) Species: 208964 (Pseudomonas aeruginosa PAO1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MIKQRTLKNIIRATGVGLHSGEKVYLTLKPAPVDTGIVFSRTDLDPVVEI
PARAENVGETTMSTTLVKGDVKVDTVEHLLSAMAGLGIDNAYVELSASEV
PIMDGSAGPFVFLIQSAGLQEQEAAKKFIRIKREVSVEEGDKRAVFVPFD
GFKVSFEIDFDHPVFRGRTQQASVDFSSTSFVKEVSRARTFGFMRDIEYL
RSQNLALGGSVENAIVVDENRVLNEDGLRYEDEFVKHKILDAIGDLYLLG
NSLIGEFRGFKSGHALNNQLLRTLIADKDAWEVVTFEDARTAPI
Ligand information
Ligand IDGVR
InChIInChI=1S/C23H20N2O4S/c26-23(24-27)22(14-16-9-10-17-5-1-3-7-19(17)13-16)25-30(28,29)21-12-11-18-6-2-4-8-20(18)15-21/h1-13,15,22,25,27H,14H2,(H,24,26)/t22-/m1/s1
InChIKeyMMOUXLMPQFMDRD-JOCHJYFZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc2cc(ccc2c1)C[C@H](C(=O)NO)NS(=O)(=O)c3ccc4ccccc4c3
CACTVS 3.341ONC(=O)[C@@H](Cc1ccc2ccccc2c1)N[S](=O)(=O)c3ccc4ccccc4c3
OpenEye OEToolkits 1.5.0c1ccc2cc(ccc2c1)CC(C(=O)NO)NS(=O)(=O)c3ccc4ccccc4c3
CACTVS 3.341ONC(=O)[CH](Cc1ccc2ccccc2c1)N[S](=O)(=O)c3ccc4ccccc4c3
ACDLabs 10.04O=S(=O)(c2cc1ccccc1cc2)NC(C(=O)NO)Cc4ccc3c(cccc3)c4
FormulaC23 H20 N2 O4 S
Name(2R)-N-hydroxy-3-naphthalen-2-yl-2-[(naphthalen-2-ylsulfonyl)amino]propanamide
ChEMBLCHEMBL261713
DrugBankDB07861
ZINCZINC000000594749
PDB chain2ves Chain A Residue 1296 [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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PDB2ves Crystal structure of LpxC from Pseudomonas aeruginosa complexed with the potent BB-78485 inhibitor.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		L18 M62 E77 H78 T190 F191 G192 I197 G209 A214 H237 D241 H264
Binding residue
(residue number reindexed from 1)		L18 M62 E77 H78 T190 F191 G192 I197 G209 A214 H237 D241 H264
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.70,Ki=20nM
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:2ves, PDBe:2ves, PDBj:2ves
PDBsum2ves
PubMed18287278
UniProtP47205|LPXC_PSEAE UDP-3-O-acyl-N-acetylglucosamine deacetylase (Gene Name=lpxC)

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