Structure of PDB 4lcg Chain A Binding Site BS03

Receptor Information
>4lcg 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]
MIKQRTLKNIIRATGVGLHSGEKVYLTLKPAPVDTGIVFSRTDLDPVVEI
PARAENVGETTMSTTLVKGDVKVDTVEHLLSAMAGLGIDNAYVELSASEV
PIMDGSAGPFVFLIQSAGLQEQEAAKKFIRIKREVSVEEGDKRAVFVPFD
GFKVSFEIDFDHPVFRGRTQQASVDFSSTSFVKEVSRARTFGFMRDIEYL
RSQNLALGGSVENAIVVDENRVLNEDGLRYEDEFVKHKILDAIGDLYLLG
NSLIGEFRGFKSGHALNNQLLRTLIADKDAWEVVTFEDARTAPISY
Ligand information
Ligand ID1WM
InChIInChI=1S/C26H21N3O5/c27-21-13-7-18(8-14-21)4-2-1-3-17-5-9-20(10-6-17)25(32)28-23(26(33)29-34)24(31)19-11-15-22(30)16-12-19/h5-16,23-24,30-31,34H,27H2,(H,28,32)(H,29,33)/t23-,24-/m0/s1
InChIKeyWYPQPFTULGRIPE-ZEQRLZLVSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Nc1ccc(cc1)C#CC#Cc2ccc(cc2)C(=O)N[CH]([CH](O)c3ccc(O)cc3)C(=O)NO
OpenEye OEToolkits 1.7.6c1cc(ccc1C#CC#Cc2ccc(cc2)N)C(=O)NC(C(c3ccc(cc3)O)O)C(=O)NO
CACTVS 3.385Nc1ccc(cc1)C#CC#Cc2ccc(cc2)C(=O)N[C@@H]([C@@H](O)c3ccc(O)cc3)C(=O)NO
ACDLabs 12.01O=C(NO)C(NC(=O)c2ccc(C#CC#Cc1ccc(N)cc1)cc2)C(O)c3ccc(O)cc3
OpenEye OEToolkits 1.7.6c1cc(ccc1C#CC#Cc2ccc(cc2)N)C(=O)N[C@@H]([C@H](c3ccc(cc3)O)O)C(=O)NO
FormulaC26 H21 N3 O5
Name(betaS)-Nalpha-{4-[4-(4-aminophenyl)buta-1,3-diyn-1-yl]benzoyl}-N,beta-dihydroxy-L-tyrosinamide
ChEMBLCHEMBL2420202
DrugBank
ZINCZINC000095920729
PDB chain4lcg Chain A Residue 303 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4lcg Synthesis, Structure, and Antibiotic Activity of Aryl-Substituted LpxC Inhibitors.
Resolution1.568 Å
Binding residue
(original residue number in PDB)		E77 T190 F191 I197 G209 S210 V211 H237 K238 D241 H264
Binding residue
(residue number reindexed from 1)		E77 T190 F191 I197 G209 S210 V211 H237 K238 D241 H264
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

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Molecular Function
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Biological Process
External links
PDB RCSB:4lcg, PDBe:4lcg, PDBj:4lcg
PDBsum4lcg
PubMed23914798
UniProtP47205|LPXC_PSEAE UDP-3-O-acyl-N-acetylglucosamine deacetylase (Gene Name=lpxC)

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