Structure of PDB 4fw3 Chain A Binding Site BS02

Receptor Information
>4fw3 Chain A (length=302) Species: 208964 (Pseudomonas aeruginosa PAO1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SNAMIKQRTLKNIIRATGVGLHSGEKVYLTLKPAPVDTGIVFSRTDLDPV
VEIPARAENVGETTMSTTLVKGDVKVDTVEHLLSAMAGLGIDNAYVELSA
SEVPIMDGSAGPFVFLIQSAGLQEQEAAKKFIRIKREVSVEEGDKRAVFV
PFDGFKVSFEIDFDHPVFRGRTQQASVDFSSTSFVKEVSRARTFGFMRDI
EYLRSQNLALGGSVENAIVVDENRVLNEDGLRYEDEFVKHKILDAIGDLY
LLGNSLIGEFRGFKSGHALNNQLLRTLIADKDAWEVVTFEDARTAPISYM
RP
Ligand information
Ligand IDL52
InChIInChI=1S/C20H17N3O3/c21-14-18(20(25)23-26)22-19(24)17-12-10-16(11-13-17)9-5-4-8-15-6-2-1-3-7-15/h1-3,6-7,10-13,18,26H,14,21H2,(H,22,24)(H,23,25)/t18-/m0/s1
InChIKeyRMTUQHBOIGEBSC-SFHVURJKSA-N
SMILES
SoftwareSMILES
CACTVS 3.370NC[C@H](NC(=O)c1ccc(cc1)C#CC#Cc2ccccc2)C(=O)NO
ACDLabs 12.01O=C(NC(C(=O)NO)CN)c2ccc(C#CC#Cc1ccccc1)cc2
OpenEye OEToolkits 1.7.6c1ccc(cc1)C#CC#Cc2ccc(cc2)C(=O)N[C@@H](CN)C(=O)NO
CACTVS 3.370NC[CH](NC(=O)c1ccc(cc1)C#CC#Cc2ccccc2)C(=O)NO
OpenEye OEToolkits 1.7.6c1ccc(cc1)C#CC#Cc2ccc(cc2)C(=O)NC(CN)C(=O)NO
FormulaC20 H17 N3 O3
NameN-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-(4-phenylbuta-1,3-diyn-1-yl)benzamide
ChEMBL
DrugBank
ZINCZINC000003818660
PDB chain4fw3 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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PDB4fw3 Crystal Structure of the LpxC
Resolution2.35 Å
Binding residue
(original residue number in PDB)		M62 E77 T190 F191 G209 H237 D241 H264
Binding residue
(residue number reindexed from 1)		M65 E80 T193 F194 G212 H240 D244 H267
Annotation score1
Binding affinityBindingDB: Kd=58.6nM
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:4fw3, PDBe:4fw3, PDBj:4fw3
PDBsum4fw3
PubMed
UniProtP47205|LPXC_PSEAE UDP-3-O-acyl-N-acetylglucosamine deacetylase (Gene Name=lpxC)

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