Structure of PDB 6mo4 Chain A Binding Site BS02

Receptor Information
>6mo4 Chain A (length=299) Species: 208964 (Pseudomonas aeruginosa PAO1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HHHATIKQRTLKNIIRATGVGLHSGEKVYLTLKPAPVDTGIVFCRTDLDP
VVEIPARAENVGETTMSTTLVKGDVKVDTVEHLLSAMAGLGIDNAYVELS
ASEVPIMDGSAGPFVFLIQSAGLQEQEAAKKFIRIKREVSVEEGDKRAVF
VPFDGFKVSFEIDFDHPVFRTQQASVDFTSFVKEVSRARTFGFMRDIEYL
RSQNLALGGSVENAIVVDENRVLNEDGLRYEDEFVKHKILDAIGDLYLLG
NSLIGEFRGFKSGHALNNQLLRTLIADKDAWEVVTFEDARTAPISYMRP
Ligand information
Ligand IDJWM
InChIInChI=1S/C19H22N2O6S/c1-19(2,28(3,26)27)16(18(24)21-25)20-17(23)15-11-9-14(10-12-15)8-6-4-5-7-13-22/h9-12,16,22,25H,7,13H2,1-3H3,(H,20,23)(H,21,24)/t16-/m1/s1
InChIKeyRFKFCSZMHYSIDP-MRXNPFEDSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(C)([C@@H](C(=O)NO)NC(=O)c1ccc(cc1)C#CC#CCCO)S(=O)(=O)C
CACTVS 3.385CC(C)([CH](NC(=O)c1ccc(cc1)C#CC#CCCO)C(=O)NO)[S](C)(=O)=O
CACTVS 3.385CC(C)([C@H](NC(=O)c1ccc(cc1)C#CC#CCCO)C(=O)NO)[S](C)(=O)=O
OpenEye OEToolkits 2.0.6CC(C)(C(C(=O)NO)NC(=O)c1ccc(cc1)C#CC#CCCO)S(=O)(=O)C
ACDLabs 12.01N(C(C(=O)NO)C(C)(C)S(C)(=O)=O)C(c1ccc(C#CC#CCCO)cc1)=O
FormulaC19 H22 N2 O6 S
NameN-[(2R)-1-(hydroxyamino)-3-methyl-3-(methylsulfonyl)-1-oxobutan-2-yl]-4-(6-hydroxyhexa-1,3-diyn-1-yl)benzamide
ChEMBL
DrugBank
ZINC
PDB chain6mo4 Chain A Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB6mo4 Optimization of LpxC Inhibitors for Antibacterial Activity and Cardiovascular Safety.
Resolution1.844 Å
Binding residue
(original residue number in PDB)		H19 M62 E77 T190 F191 I197 G209 V216 H237 D241 H264
Binding residue
(residue number reindexed from 1)		H23 M66 E81 T190 F191 I197 G209 V216 H237 D241 H264
Annotation score1
Binding affinityMOAD: ic50=4.6nM
PDBbind-CN: -logKd/Ki=8.34,IC50=4.6nM
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:6mo4, PDBe:6mo4, PDBj:6mo4
PDBsum6mo4
PubMed31283109
UniProtP47205|LPXC_PSEAE UDP-3-O-acyl-N-acetylglucosamine deacetylase (Gene Name=lpxC)

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