Structure of PDB 6mo5 Chain A Binding Site BS01

Receptor Information

>6mo5 Chain A (length=303) Species: 208964 (Pseudomonas aeruginosa PAO1)

HHHHATIKQRTLKNIIRATGVGLHSGEKVYLTLKPAPVDTGIVFCRTDLD
PVVEIPARAENVGETTMSTTLVKGDVKVDTVEHLLSAMAGLGIDNAYVEL
SASEVPIMDGSAGPFVFLIQSAGLQEQEAAKKFVRIKREVSVEEGDKRAV
FVPFDGFKVSFEIDFDHPVFRRTQQASVDFSSTSFVKEVSRARTFGFMRD
IEYLRSQNLALGGSVENAIVVDENRVLNEDGLRYEDEFVKHKILDAIGDL
YLLGNSLIGEFRGFKSGHALNNQLLRTLIADKDAWEVVTFEDARTAPISY
MRP

Ligand information

• Ligand ID: JWP
• InChI: InChI=1S/C22H26N2O7S/c1-22(2,32(29,30)15-17-13-31-14-17)19(21(27)24-28)23-20(26)18-10-8-16(9-11-18)7-5-3-4-6-12-25/h8-11,17,19,25,28H,6,12-15H2,1-2H3,(H,23,26)(H,24,27)/t19-/m0/s1
• InChIKey: HUQFNHQVVJRSBA-IBGZPJMESA-N
• SMILES:
  CACTVS 3.385: CC(C)([C@@H](NC(=O)c1ccc(cc1)C#CC#CCCO)C(=O)NO)[S](=O)(=O)CC2COC2
  CACTVS 3.385: CC(C)([CH](NC(=O)c1ccc(cc1)C#CC#CCCO)C(=O)NO)[S](=O)(=O)CC2COC2
  ACDLabs 12.01: C(S(C(C)(C(C(=O)NO)NC(c1ccc(C#CC#CCCO)cc1)=O)C)(=O)=O)C2COC2
  OpenEye OEToolkits 2.0.6: CC(C)(C(C(=O)NO)NC(=O)c1ccc(cc1)C#CC#CCCO)S(=O)(=O)CC2COC2
  OpenEye OEToolkits 2.0.6: CC(C)([C@@H](C(=O)NO)NC(=O)c1ccc(cc1)C#CC#CCCO)S(=O)(=O)CC2COC2
• Formula: C22 H26 N2 O7 S
• Name: N-[(2S)-1-(hydroxyamino)-3-methyl-3-{[(oxetan-3-yl)methyl]sulfonyl}-1-oxobutan-2-yl]-4-(6-hydroxyhexa-1,3-diyn-1-yl)benzamide
• PDB chain: 6mo5 Chain A Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6mo5 Optimization of LpxC Inhibitors for Antibacterial Activity and Cardiovascular Safety.
• Resolution: 1.851 Å
• Binding residue (original residue number in PDB): L18 H19 M62 E77 H78 T190 F191 G192 F193 I197 G209 S210 H237 D241 H264
• Binding residue (residue number reindexed from 1): L23 H24 M67 E82 H83 T194 F195 G196 F197 I201 G213 S214 H241 D245 H268
• Annotation score: 1
• Binding affinity: MOAD: ic50=0.3nM
  PDBbind-CN: -logKd/Ki=9.52,IC50=0.3nM

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

External links

• PDB: RCSB:6mo5, PDBe:6mo5, PDBj:6mo5
• PDBsum: 6mo5
• PubMed: 31283109
• UniProt: P47205|LPXC_PSEAE UDP-3-O-acyl-N-acetylglucosamine deacetylase (Gene Name=lpxC)