Title : Determination of the protonation state for the catalytic dyad in β-secretase when bound to hydroxyethylamine transition state analogue inhibitors: A molecular dynamics simulation study.

Pub. Date : 2016 May

PMID : 27111489






1 Functional Relationships(s)
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1 Two aspartic acid residues are present in the BACE1 catalytic region which can adopt multiple protonation states depending on the chemical nature of its inhibitors, i.e., monoprotonated, diprotonated and di-deprotonated states. Aspartic Acid beta-secretase 1 Homo sapiens