Structure of PDB 5drq Chain A Binding Site BS03

Receptor Information
>5drq 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 ID5EM
InChIInChI=1S/C22H22N4O3/c1-22(2,24)19(21(28)26-29)25-20(27)17-11-7-15(8-12-17)5-3-4-6-16-9-13-18(23)14-10-16/h7-14,19,29H,23-24H2,1-2H3,(H,25,27)(H,26,28)/t19-/m1/s1
InChIKeyVVHQDGBAFRDCKP-LJQANCHMSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2CC(C)([C@@H](C(=O)NO)NC(=O)c1ccc(cc1)C#CC#Cc2ccc(cc2)N)N
OpenEye OEToolkits 1.9.2CC(C)(C(C(=O)NO)NC(=O)c1ccc(cc1)C#CC#Cc2ccc(cc2)N)N
ACDLabs 12.01c2c(C(NC(C(C)(N)C)C(=O)NO)=O)ccc(C#CC#Cc1ccc(cc1)N)c2
CACTVS 3.385CC(C)(N)[CH](NC(=O)c1ccc(cc1)C#CC#Cc2ccc(N)cc2)C(=O)NO
CACTVS 3.385CC(C)(N)[C@H](NC(=O)c1ccc(cc1)C#CC#Cc2ccc(N)cc2)C(=O)NO
FormulaC22 H22 N4 O3
NameN-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-(4-aminophenyl)buta-1,3-diyn-1-yl]benzamide
ChEMBL
DrugBank
ZINCZINC000148660679
PDB chain5drq 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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PDB5drq Drug design from the cryptic inhibitor envelope.
Resolution1.63 Å
Binding residue
(original residue number in PDB)		E77 T190 F191 I197 R201 G209 S210 H237 D241 H264
Binding residue
(residue number reindexed from 1)		E77 T190 F191 I197 R201 G209 S210 H237 D241 H264
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=10.92,Ki=12pM
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
View graph for
Biological Process
External links
PDB RCSB:5drq, PDBe:5drq, PDBj:5drq
PDBsum5drq
PubMed26912110
UniProtP47205|LPXC_PSEAE UDP-3-O-acyl-N-acetylglucosamine deacetylase (Gene Name=lpxC)

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