Structure of PDB 7pzx Chain A Binding Site BS02

Receptor Information
>7pzx Chain A (length=298) Species: 208964 (Pseudomonas aeruginosa PAO1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMIKQRTLKNIIRATGVGLHSGEKVYLTLKPAPVDTGIVFSRTDLDPVVE
IPARAENVGETTMSTTLVKGDVKVDTVEHLLSAMAGLGIDNAYVELSASE
VPIMDGSAGPFVFLIQSAGLQEQEAAKKFIRIKREVSVEEGDKRAVFVPF
DGFKVSFEIDFDHPVFRTQQASVDFSSTSFVKEVSRARTFGFMRDIEYLR
SQNLALGGSVENAIVVDENRVLNEDGLRYEDEFVKHKILDAIGDLYLLGN
SLIGEFRGFKSGHALNNQLLRTLIADKDAWEVVTFEDARTAPISYMRP
Ligand information
Ligand ID8IY
InChIInChI=1S/C32H37FN4O5/c1-42-29(19-38)22-8-4-20(5-9-22)2-3-21-6-10-23(11-7-21)30(39)35-17-27-15-26(18-37(27)32(41)24-12-13-24)36-31(40)28-14-25(33)16-34-28/h4-11,24-29,34,38H,12-19H2,1H3,(H,35,39)(H,36,40)/t25-,26+,27+,28-,29+/m0/s1
InChIKeyHFMBZFMCSBGVPE-MLZSXWJDSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CO[C@H](CO)c1ccc(cc1)C#Cc2ccc(cc2)C(=O)NC[C@H]3C[C@H](CN3C(=O)C4CC4)NC(=O)[C@@H]5C[C@H](F)CN5
OpenEye OEToolkits 2.0.7COC(CO)c1ccc(cc1)C#Cc2ccc(cc2)C(=O)NCC3CC(CN3C(=O)C4CC4)NC(=O)C5CC(CN5)F
OpenEye OEToolkits 2.0.7CO[C@H](CO)c1ccc(cc1)C#Cc2ccc(cc2)C(=O)NC[C@H]3C[C@H](CN3C(=O)C4CC4)NC(=O)[C@@H]5C[C@@H](CN5)F
CACTVS 3.385CO[CH](CO)c1ccc(cc1)C#Cc2ccc(cc2)C(=O)NC[CH]3C[CH](CN3C(=O)C4CC4)NC(=O)[CH]5C[CH](F)CN5
FormulaC32 H37 F N4 O5
Name(2S,4S)-N-((3R,5R)-1-(cyclopropanecarbonyl)-5-((4-((4-((S)-2-hydroxy-1-methoxyethyl)phenyl)ethynyl)benzamido)methyl)pyrrolidin-3-yl)-4-fluoropyrrolidine-2-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain7pzx Chain A Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7pzx LpxC Inhibitors With Fluoroproline As A Novel Zinc-Binding Group Can Serve As A Novel Class of Antibiotic With Activity Against Multidrug-Resistant Gram-Negative Bacteria
Resolution2.39 Å
Binding residue
(original residue number in PDB)		E77 H78 T190 F191 I197 L200 R201 G209 S210 H237 K238 D241
Binding residue
(residue number reindexed from 1)		E78 H79 T189 F190 I196 L199 R200 G208 S209 H236 K237 D240
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:7pzx, PDBe:7pzx, PDBj:7pzx
PDBsum7pzx
PubMed
UniProtP47205|LPXC_PSEAE UDP-3-O-acyl-N-acetylglucosamine deacetylase (Gene Name=lpxC)

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