Structure of PDB 8e4a Chain A Binding Site BS02

Receptor Information
>8e4a 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 IDUFX
InChIInChI=1S/C19H18F2N2O4/c1-19(26,18(20)21)15(17(25)23-27)22-16(24)14-10-8-13(9-11-14)5-3-2-4-12-6-7-12/h8-12,15,18,26-27H,6-7H2,1H3,(H,22,24)(H,23,25)/t15-,19+/m1/s1
InChIKeyNPTNDHDCCLLFJE-BEFAXECRSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01FC(F)C(C)(O)C(NC(=O)c1ccc(cc1)C#CC#CC1CC1)C(=O)NO
OpenEye OEToolkits 2.0.7CC(C(C(=O)NO)NC(=O)c1ccc(cc1)C#CC#CC2CC2)(C(F)F)O
CACTVS 3.385C[C@@](O)(C(F)F)[C@H](NC(=O)c1ccc(cc1)C#CC#CC2CC2)C(=O)NO
OpenEye OEToolkits 2.0.7C[C@]([C@@H](C(=O)NO)NC(=O)c1ccc(cc1)C#CC#CC2CC2)(C(F)F)O
CACTVS 3.385C[C](O)(C(F)F)[CH](NC(=O)c1ccc(cc1)C#CC#CC2CC2)C(=O)NO
FormulaC19 H18 F2 N2 O4
Name4-(4-cyclopropylbuta-1,3-diyn-1-yl)-N-[(2S,3S)-4,4-difluoro-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]benzamide
ChEMBL
DrugBank
ZINC
PDB chain8e4a Chain A Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8e4a Preclinical safety and efficacy characterization of an LpxC inhibitor against Gram-negative pathogens.
Resolution2.034 Å
Binding residue
(original residue number in PDB)		E77 T190 F191 I197 G209 S210 H237 K238 D241 H264
Binding residue
(residue number reindexed from 1)		E77 T190 F191 I197 G209 S210 H237 K238 D241 H264
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:8e4a, PDBe:8e4a, PDBj:8e4a
PDBsum8e4a
PubMed37556556
UniProtP47205|LPXC_PSEAE UDP-3-O-acyl-N-acetylglucosamine deacetylase (Gene Name=lpxC)

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