Structure of PDB 7del Chain A Binding Site BS02

Receptor Information
>7del Chain A (length=295) 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
GFKVSFEIDFDHPVFQQASVDFSSTSFVKEVSRARTFGFMRDIEYLRSQN
LALGGSVENAIVVDENRVLNEDGLRYEDEFVKHKILDAIGDLYLLGNSLI
GEFRGFKSGHALNNQLLRTLIADKDAWEVVTFEDARTAPISYMRP
Ligand information
Ligand IDH4L
InChIInChI=1S/C20H21N3O3/c1-15(25)20-21-10-11-23(20)14-18-13-19(26-22-18)9-8-17-6-4-16(5-7-17)3-2-12-24/h4-7,10-11,13,15,24-25H,2-3,12,14H2,1H3/t15-/m0/s1
InChIKeyADTNNAQOIVHYIK-HNNXBMFYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[CH](O)c1nccn1Cc2cc(on2)C#Cc3ccc(CCCO)cc3
OpenEye OEToolkits 2.0.7C[C@@H](c1nccn1Cc2cc(on2)C#Cc3ccc(cc3)CCCO)O
OpenEye OEToolkits 2.0.7CC(c1nccn1Cc2cc(on2)C#Cc3ccc(cc3)CCCO)O
CACTVS 3.385C[C@H](O)c1nccn1Cc2cc(on2)C#Cc3ccc(CCCO)cc3
FormulaC20 H21 N3 O3
Name3-[4-[2-[3-[[2-[(1~{S})-1-oxidanylethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]ethynyl]phenyl]propan-1-ol
ChEMBLCHEMBL4752810
DrugBank
ZINC
PDB chain7del Chain A Residue 302 [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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PDB7del Lead optimization of 2-hydroxymethyl imidazoles as non-hydroxamate LpxC inhibitors: Discovery of TP0586532.
Resolution2.15 Å
Binding residue
(original residue number in PDB)		H19 M62 E77 H78 T190 F191 G209 S210 V216 H237 D241 H264
Binding residue
(residue number reindexed from 1)		H19 M62 E77 H78 T186 F187 G205 S206 V212 H233 D237 H260
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
View graph for
Biological Process
External links
PDB RCSB:7del, PDBe:7del, PDBj:7del
PDBsum7del
PubMed33385955
UniProtP47205|LPXC_PSEAE UDP-3-O-acyl-N-acetylglucosamine deacetylase (Gene Name=lpxC)

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