Structure of PDB 6moo Chain A Binding Site BS02

Receptor Information
>6moo Chain A (length=301) Species: 287 (Pseudomonas aeruginosa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HHEGAGTIKQRTLKNIIRATGVGLHSGEKVYLTLKPAPVDTGIVFSRTDL
DPVVEIPARAENVGETTMSTTLVKGDVKVDTVEHLLSAMAGLGIDNAYVE
LSASEVPIMDGSAGPFVFLIQSAGLQEQEAAKKFIRIKREVSVEEGDKRA
VFVPFDGFKVSFEIDFDHPVFQQASVDFSSTSFVKEVSRARTFGFMRDIE
YLRSQNLALGGSVENAIVVDENRVLNEDGLRYEDEFVKHKILDAIGDLYL
LGNSLIGEFRGFKSGHALNNQLLRTLIADKDAWEVVTFEDARTAPISYMR
P
Ligand information
Ligand IDA5F
InChIInChI=1S/C20H23N3O4/c1-20(2,21)17(19(26)23-27)22-18(25)14-9-7-13(8-10-14)5-3-4-6-15-11-16(15)12-24/h7-10,15-17,24,27H,11-12,21H2,1-2H3,(H,22,25)(H,23,26)/t15-,16+,17-/m1/s1
InChIKeyGOCUUDXEOKIQRU-IXDOHACOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(C)([C@@H](C(=O)NO)NC(=O)c1ccc(cc1)C#CC#C[C@@H]2C[C@H]2CO)N
CACTVS 3.385CC(C)(N)[CH](NC(=O)c1ccc(cc1)C#CC#C[CH]2C[CH]2CO)C(=O)NO
OpenEye OEToolkits 2.0.6CC(C)(C(C(=O)NO)NC(=O)c1ccc(cc1)C#CC#CC2CC2CO)N
CACTVS 3.385CC(C)(N)[C@H](NC(=O)c1ccc(cc1)C#CC#C[C@@H]2C[C@H]2CO)C(=O)NO
FormulaC20 H23 N3 O4
NameN-[(2S)-3-azanyl-3-methyl-1-(oxidanylamino)-1-oxidanylidene-butan-2-yl]-4-[4-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]buta -1,3-diynyl]benzamide;
ACHN-975
ChEMBLCHEMBL3939284
DrugBank
ZINCZINC000144488152
PDB chain6moo 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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PDB6moo Optimization of LpxC Inhibitors for Antibacterial Activity and Cardiovascular Safety.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		E77 T190 F191 I197 G209 S210 H237 D241 H264
Binding residue
(residue number reindexed from 1)		E83 T192 F193 I199 G211 S212 H239 D243 H266
Annotation score1
Binding affinityMOAD: ic50=19nM
PDBbind-CN: -logKd/Ki=9.17,IC50=0.68nM
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:6moo, PDBe:6moo, PDBj:6moo
PDBsum6moo
PubMed31283109
UniProtP47205|LPXC_PSEAE UDP-3-O-acyl-N-acetylglucosamine deacetylase (Gene Name=lpxC)

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