Structure of PDB 7cic Chain A Binding Site BS01

Receptor Information
>7cic Chain A (length=286) Species: 208964 (Pseudomonas aeruginosa PAO1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MIKQRTLKNIIRATGVGLHSGEKVYLTLKPAPVDTGIVFSRTDLDPVVEI
PARAENVGTMSTTLVKGDVKVDTVEHLLSAMAGLGIDNAYVELSASEVPI
MDGSAGPFVFLIQSAGLQEQEAAKKFIRIKREVSVEEGDKRAVFVPFDGF
KVSFEIDFDHPVFRGRTQQASVDFSSTSFVKEVSRARTFGFMRDIEYLRS
QNLALGGSVENAIVVDENRVLNEDGLRYEDEFVKHKILDAIGDLYLLGNS
LIGEFRGFKSGHALNNQLLRTLIADKDAWEVVTFED
Ligand information
Ligand IDFZ0
InChIInChI=1S/C9H9F3N2O2/c10-9(11,12)16-7-3-1-2-6(4-7)14-8(15)5-13/h1-4H,5,13H2,(H,14,15)
InChIKeyBZQGZAVHPZXJBL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(cc(c1)OC(F)(F)F)NC(=O)CN
CACTVS 3.385NCC(=O)Nc1cccc(OC(F)(F)F)c1
FormulaC9 H9 F3 N2 O2
Name2-azanyl-N-[3-(trifluoromethyloxy)phenyl]ethanamide
ChEMBLCHEMBL4758755
DrugBank
ZINCZINC000019431283
PDB chain7cic Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7cic Fragment-Based Discovery of Novel Non-Hydroxamate LpxC Inhibitors with Antibacterial Activity.
Resolution1.78 Å
Binding residue
(original residue number in PDB)		L18 E77 H78 T190 N213 H237 D241
Binding residue
(residue number reindexed from 1)		L18 E75 H76 T188 N211 H235 D239
Annotation score1
Binding affinityMOAD: ic50=54.9uM
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

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Molecular Function
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Biological Process
External links
PDB RCSB:7cic, PDBe:7cic, PDBj:7cic
PDBsum7cic
PubMed33210531
UniProtP47205|LPXC_PSEAE UDP-3-O-acyl-N-acetylglucosamine deacetylase (Gene Name=lpxC)

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