BChE-DAPP5 Complex Pocket


Movies for Download:


BChE-solvated.gif (~100 MB)

DAPP5-in-pocket.gif (~49 MB)

DAPP5-Undocking.gif (~28 MB)

DAPP3-Undocking.gif (~23 MB)

DAPP3-Redocking.gif (~26 MB)

DAPP1-SurfaceRedocking.gif (~46 MB)

DAPP1-Redocking.gif (~29 MB)





Welcome to the associated content webpage supplementing our article

Ensemble Molecular Dynamics of a Protein-Ligand Complex: Residual Inhibitor Entropy Enhances Drug Potency in Butyrylcholinesterase

Eric J. Sorin1,*, Walter Alvarado2, Samantha Cao1,
Amethyst Radcliffe2, Phuc La1, and Yi An1

Departments of 1Chemistry & Biochemistry and 2Physics & Astronomy
California State University at Long Beach, Long Beach, CA 90840


BChE-solvated.gif: BChE in cartoon display mode inside the 100 Angstrom cubic solvent box used in all reported simulations.

DAPP5-in-pocket.gif: DAPP5 inhibitor sampling a number of binding modes within the BChE active site.

DAPP5-Undocking.gif: DAPP5 inhibitor leaving the BChE binding pocket via the active site gorge.

DAPP3-Undocking.gif: DAPP3 inhibitor leaving the BChE binding pocket after unhinging of the omega loop into an "open" position.

DAPP3-Redocking.gif: DAPP3 inhibitor leaving and redocking into the BChE binding pocket after sampling the protein surface.

DAPP1-SurfaceRedocking.gif: DAPP1 inhibitor leaving and redocking into the BChE binding pocket after sampling the protein surface.

DAPP1-Redocking.gif: DAPP1 inhibitor leaving and redocking into the BChE binding pocket after floating in solution.