Structure of PDB 7pj2 Chain A Binding Site BS02

Receptor Information
>7pj2 Chain A (length=297) 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
GFKVSFEIDFDHPVFRTQQASVDFSSTSFVKEVSRARTFGFMRDIEYLRS
QNLALGGSVENAIVVDENRVLNEDGLRYEDEFVKHKILDAIGDLYLLGNS
LIGEFRGFKSGHALNNQLLRTLIADKDAWEVVTFEDARTAPISYMRP
Ligand information
Ligand ID7S6
InChIInChI=1S/C34H42FN5O4/c1-23(2)34(43)40-22-29(38-32(41)30-17-28(35)20-36-30)18-31(40)33(42)37-19-26-9-5-24(6-10-26)3-4-25-7-11-27(12-8-25)21-39-13-15-44-16-14-39/h5-12,23,28-31,36H,13-22H2,1-2H3,(H,37,42)(H,38,41)/t28-,29+,30-,31+/m0/s1
InChIKeyHYTBTNOBIMGVDD-XFBWMNOSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)C(=O)N1C[C@@H](C[C@@H]1C(=O)NCc2ccc(cc2)C#Cc3ccc(cc3)CN4CCOCC4)NC(=O)[C@@H]5C[C@@H](CN5)F
CACTVS 3.385CC(C)C(=O)N1C[CH](C[CH]1C(=O)NCc2ccc(cc2)C#Cc3ccc(CN4CCOCC4)cc3)NC(=O)[CH]5C[CH](F)CN5
CACTVS 3.385CC(C)C(=O)N1C[C@@H](C[C@@H]1C(=O)NCc2ccc(cc2)C#Cc3ccc(CN4CCOCC4)cc3)NC(=O)[C@@H]5C[C@H](F)CN5
OpenEye OEToolkits 2.0.7CC(C)C(=O)N1CC(CC1C(=O)NCc2ccc(cc2)C#Cc3ccc(cc3)CN4CCOCC4)NC(=O)C5CC(CN5)F
FormulaC34 H42 F N5 O4
Name(2R,4R)-4-[[(2S,4S)-4-fluoranylpyrrolidin-2-yl]carbonylamino]-1-(2-methylpropanoyl)-N-[[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]methyl]pyrrolidine-2-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain7pj2 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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PDB7pj2 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
Resolution1.8 Å
Binding residue
(original residue number in PDB)		M62 E77 H78 T190 F191 F193 M194 I197 L200 R201 G209 S210 H237 K238 D241
Binding residue
(residue number reindexed from 1)		M62 E77 H78 T188 F189 F191 M192 I195 L198 R199 G207 S208 H235 K236 D239
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:7pj2, PDBe:7pj2, PDBj:7pj2
PDBsum7pj2
PubMed
UniProtP47205|LPXC_PSEAE UDP-3-O-acyl-N-acetylglucosamine deacetylase (Gene Name=lpxC)

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