Structure of PDB 4fw5 Chain A Binding Site BS02

Receptor Information
>4fw5 Chain A (length=301) Species: 208964 (Pseudomonas aeruginosa PAO1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NAMIKQRTLKNIIRATGVGLHSGEKVYLTLKPAPVDTGIVFSRTDLDPVV
EIPARAENVGETTMSTTLVKGDVKVDTVEHLLSAMAGLGIDNAYVELSAS
EVPIMDGSAGPFVFLIQSAGLQEQEAAKKFIRIKREVSVEEGDKRAVFVP
FDGFKVSFEIDFDHPVFRGRTQQASVDFSSTSFVKEVSRARTFGFMRDIE
YLRSQNLALGGSVENAIVVDENRVLNEDGLRYEDEFVKHKILDAIGDLYL
LGNSLIGEFRGFKSGHALNNQLLRTLIADKDAWEVVTFEDARTAPISYMR
P
Ligand information
Ligand IDL58
InChIInChI=1S/C17H17BrN2O4/c1-10(21)15(17(23)20-24)19-16(22)13-4-2-11(3-5-13)12-6-8-14(18)9-7-12/h2-10,15,21,24H,1H3,(H,19,22)(H,20,23)/t10-,15+/m1/s1
InChIKeyOEJYZUMESQZYFQ-BMIGLBTASA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6C[C@H]([C@@H](C(=O)NO)NC(=O)c1ccc(cc1)c2ccc(cc2)Br)O
CACTVS 3.370C[C@@H](O)[C@H](NC(=O)c1ccc(cc1)c2ccc(Br)cc2)C(=O)NO
ACDLabs 12.01Brc2ccc(c1ccc(C(=O)NC(C(=O)NO)C(O)C)cc1)cc2
CACTVS 3.370C[CH](O)[CH](NC(=O)c1ccc(cc1)c2ccc(Br)cc2)C(=O)NO
OpenEye OEToolkits 1.7.6CC(C(C(=O)NO)NC(=O)c1ccc(cc1)c2ccc(cc2)Br)O
FormulaC17 H17 Br N2 O4
Name4'-bromo-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]biphenyl-4-carboxamide
ChEMBL
DrugBank
ZINCZINC000003818667
PDB chain4fw5 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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PDB4fw5 Crystal Structure of the LpxC
Resolution1.99 Å
Binding residue
(original residue number in PDB)		M62 E77 T190 F191 I197 R201 G209 S210 H237 D241 H264
Binding residue
(residue number reindexed from 1)		M64 E79 T192 F193 I199 R203 G211 S212 H239 D243 H266
Annotation score1
Binding affinityBindingDB: Kd=33.2nM
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:4fw5, PDBe:4fw5, PDBj:4fw5
PDBsum4fw5
PubMed
UniProtP47205|LPXC_PSEAE UDP-3-O-acyl-N-acetylglucosamine deacetylase (Gene Name=lpxC)

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