Structure of PDB 4fw4 Chain A Binding Site BS02

Receptor Information
>4fw4 Chain A (length=300) Species: 208964 (Pseudomonas aeruginosa PAO1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AMIKQRTLKNIIRATGVGLHSGEKVYLTLKPAPVDTGIVFSRTDLDPVVE
IPARAENVGETTMSTTLVKGDVKVDTVEHLLSAMAGLGIDNAYVELSASE
VPIMDGSAGPFVFLIQSAGLQEQEAAKKFIRIKREVSVEEGDKRAVFVPF
DGFKVSFEIDFDHPVFRGRTQQASVDFSSTSFVKEVSRARTFGFMRDIEY
LRSQNLALGGSVENAIVVDENRVLNEDGLRYEDEFVKHKILDAIGDLYLL
GNSLIGEFRGFKSGHALNNQLLRTLIADKDAWEVVTFEDARTAPISYMRP
Ligand information
Ligand ID3P3
InChIInChI=1S/C21H18N2O4/c1-15(24)19(21(26)23-27)22-20(25)18-13-11-17(12-14-18)10-6-5-9-16-7-3-2-4-8-16/h2-4,7-8,11-15,19,24,27H,1H3,(H,22,25)(H,23,26)/t15-,19+/m1/s1
InChIKeyVUYMSCCEGRLBAF-BEFAXECRSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0C[C@H]([C@@H](C(=O)NO)NC(=O)c1ccc(cc1)C#CC#Cc2ccccc2)O
CACTVS 3.370C[C@@H](O)[C@H](NC(=O)c1ccc(cc1)C#CC#Cc2ccccc2)C(=O)NO
ACDLabs 12.01O=C(NC(C(=O)NO)C(O)C)c2ccc(C#CC#Cc1ccccc1)cc2
OpenEye OEToolkits 1.7.0CC(C(C(=O)NO)NC(=O)c1ccc(cc1)C#CC#Cc2ccccc2)O
CACTVS 3.370C[CH](O)[CH](NC(=O)c1ccc(cc1)C#CC#Cc2ccccc2)C(=O)NO
FormulaC21 H18 N2 O4
NameN-[(1S,2R)-2-hydroxy-1-(hydroxycarbamoyl)propyl]-4-(4-phenylbuta-1,3-diyn-1-yl)benzamide
ChEMBLCHEMBL1230182
DrugBank
ZINCZINC000003818661
PDB chain4fw4 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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PDB4fw4 Crystal Structure of the LpxC
Resolution2.19 Å
Binding residue
(original residue number in PDB)		E77 H78 T190 F191 I197 G209 S210 H237 D241 H264
Binding residue
(residue number reindexed from 1)		E78 H79 T191 F192 I198 G210 S211 H238 D242 H265
Annotation score1
Binding affinityBindingDB: Kd=8.35nM
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:4fw4, PDBe:4fw4, PDBj:4fw4
PDBsum4fw4
PubMed
UniProtP47205|LPXC_PSEAE UDP-3-O-acyl-N-acetylglucosamine deacetylase (Gene Name=lpxC)

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