Title : Determination of the active site protonation state of beta-secretase from molecular dynamics simulation and docking experiment: implications for structure-based inhibitor design.

Pub. Date : 2003 Dec 31

PMID : 14692784






1 Functional Relationships(s)
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1 Two independent molecular dynamics (MD) simulations of BACE in complex with the potent inhibitor OM99-2 are carried out to determine the preferred protonation state of the Asp diad in the context that is consistent with the previous X-ray crystal structure. Aspartic Acid beta-secretase 1 Homo sapiens