Structure of PDB 7pk8 Chain A Binding Site BS02

Receptor Information
>7pk8 Chain A (length=296) 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
DGFKVSFEIDFDHPVFQQASVDFSSTSFVKEVSRARTFGFMRDIEYLRSQ
NLALGGSVENAIVVDENRVLNEDGLRYEDEFVKHKILDAIGDLYLLGNSL
IGEFRGFKSGHALNNQLLRTLIADKDAWEVVTFEDARTAPISYMRP
Ligand information
Ligand ID7T5
InChIInChI=1S/C30H35FN4O3/c1-19(2)30(38)35-18-25(34-29(37)27-14-24(31)16-32-27)15-26(35)17-33-28(36)23-12-10-22(11-13-23)9-8-21-6-4-20(3)5-7-21/h4-7,10-13,19,24-27,32H,14-18H2,1-3H3,(H,33,36)(H,34,37)/t24-,25+,26+,27-/m0/s1
InChIKeyJWAHLGPUOAMWDB-YAOOYPAMSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1ccc(cc1)C#Cc2ccc(cc2)C(=O)NC[C@H]3C[C@H](CN3C(=O)C(C)C)NC(=O)[C@@H]4C[C@@H](CN4)F
CACTVS 3.385CC(C)C(=O)N1C[CH](C[CH]1CNC(=O)c2ccc(cc2)C#Cc3ccc(C)cc3)NC(=O)[CH]4C[CH](F)CN4
OpenEye OEToolkits 2.0.7Cc1ccc(cc1)C#Cc2ccc(cc2)C(=O)NCC3CC(CN3C(=O)C(C)C)NC(=O)C4CC(CN4)F
CACTVS 3.385CC(C)C(=O)N1C[C@@H](C[C@@H]1CNC(=O)c2ccc(cc2)C#Cc3ccc(C)cc3)NC(=O)[C@@H]4C[C@H](F)CN4
FormulaC30 H35 F N4 O3
Name(2S,4S)-4-fluoranyl-N-[(3R,5R)-5-[[[4-[2-(4-methylphenyl)ethynyl]phenyl]carbonylamino]methyl]-1-(2-methylpropanoyl)pyrrolidin-3-yl]pyrrolidine-2-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain7pk8 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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PDB7pk8 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
Resolution2.3 Å
Binding residue
(original residue number in PDB)		M62 E77 H78 F160 T190 F191 F193 I197 G209 S210 H237 D241
Binding residue
(residue number reindexed from 1)		M63 E78 H79 F161 T187 F188 F190 I194 G206 S207 H234 D238
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:7pk8, PDBe:7pk8, PDBj:7pk8
PDBsum7pk8
PubMed
UniProtP47205|LPXC_PSEAE UDP-3-O-acyl-N-acetylglucosamine deacetylase (Gene Name=lpxC)

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