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Literature summary for 2.5.1.96 extracted from

  • Abdelmagid, W.M.; Adak, T.; Freeman, J.O.; Tanner, M.E.
    Studies with guanidinium- and amidinium-based inhibitors suggest minimal stabilization of allylic carbocation intermediates by dehydrosqualene and squalene synthases (2018), Biochemistry, 57, 5591-5601 .
    View publication on PubMed

Cloned(Commentary)

Cloned (Comment) Organism
expressed in Escherichia coli Rosetta(DE3) cells Staphylococcus aureus

Inhibitors

Inhibitors Comment Organism Structure
([[(E)-[[(3E)-4,8-dimethylnona-3,7-dien-1-yl](methyl)iminio]methyl]amino]methyl)(phosphonomethyl)phosphinate competitive inhibitor Staphylococcus aureus
[([(E)-amino[(4,8-dimethylnonyl)(methyl)iminio]methyl]amino)methyl](phosphonomethyl)phosphinate competitive inhibitor Staphylococcus aureus
[[([[(4,8-dimethylnonyl)(methyl)carbamoyl]amino]methyl)(hydroxy)phosphoryl]methyl]phosphonic acid competitive inhibitor Staphylococcus aureus

Metals/Ions

Metals/Ions Comment Organism Structure
Mg2+ 5 mM used in assay conditions Staphylococcus aureus

Natural Substrates/ Products (Substrates)

Natural Substrates Organism Comment (Nat. Sub.) Natural Products Comment (Nat. Pro.) Rev. Reac.
2 (2E,6E)-farnesyl diphosphate Staphylococcus aureus
-
presqualene diphosphate + diphosphate
-
?
2 (2E,6E)-farnesyl diphosphate Staphylococcus aureus MS4
-
presqualene diphosphate + diphosphate
-
?
presqualene diphosphate Staphylococcus aureus
-
15-cis-4,4'-diapophytoene + diphosphate
-
?
presqualene diphosphate Staphylococcus aureus MS4
-
15-cis-4,4'-diapophytoene + diphosphate
-
?

Organism

Organism UniProt Comment Textmining
Staphylococcus aureus
-
-
-
Staphylococcus aureus MS4
-
-
-

Purification (Commentary)

Purification (Comment) Organism
Ni-Sepharose column chromatography Staphylococcus aureus

Substrates and Products (Substrate)

Substrates Comment Substrates Organism Products Comment (Products) Rev. Reac.
2 (2E,6E)-farnesyl diphosphate
-
Staphylococcus aureus presqualene diphosphate + diphosphate
-
?
2 (2E,6E)-farnesyl diphosphate
-
Staphylococcus aureus MS4 presqualene diphosphate + diphosphate
-
?
presqualene diphosphate
-
Staphylococcus aureus 15-cis-4,4'-diapophytoene + diphosphate
-
?
presqualene diphosphate
-
Staphylococcus aureus MS4 15-cis-4,4'-diapophytoene + diphosphate
-
?

Synonyms

Synonyms Comment Organism
dehydrosqualene synthase
-
Staphylococcus aureus
DSQS
-
Staphylococcus aureus

Ki Value [mM]

Ki Value [mM] Ki Value maximum [mM] Inhibitor Comment Organism Structure
0.0006
-
[[([[(4,8-dimethylnonyl)(methyl)carbamoyl]amino]methyl)(hydroxy)phosphoryl]methyl]phosphonic acid at pH 7.5 and 37°C Staphylococcus aureus
0.0019
-
[([(E)-amino[(4,8-dimethylnonyl)(methyl)iminio]methyl]amino)methyl](phosphonomethyl)phosphinate at pH 7.5 and 37°C Staphylococcus aureus
0.0042
-
([[(E)-[[(3E)-4,8-dimethylnona-3,7-dien-1-yl](methyl)iminio]methyl]amino]methyl)(phosphonomethyl)phosphinate at pH 7.5 and 37°C Staphylococcus aureus

IC50 Value

IC50 Value IC50 Value Maximum Comment Organism Inhibitor Structure
0.0055
-
at pH 7.5 and 37°C Staphylococcus aureus [[([[(4,8-dimethylnonyl)(methyl)carbamoyl]amino]methyl)(hydroxy)phosphoryl]methyl]phosphonic acid
0.017
-
at pH 7.5 and 37°C Staphylococcus aureus [([(E)-amino[(4,8-dimethylnonyl)(methyl)iminio]methyl]amino)methyl](phosphonomethyl)phosphinate
0.045
-
at pH 7.5 and 37°C Staphylococcus aureus ([[(E)-[[(3E)-4,8-dimethylnona-3,7-dien-1-yl](methyl)iminio]methyl]amino]methyl)(phosphonomethyl)phosphinate