Name: Evolution of dynamical networks enhances catalysis in a designer enzyme

Description: Data related to: "Evolution of dynamical networks enhances catalysis in a designer enzyme". H. Adrian Bunzel, J. L. Ross Anderson, Donald Hilvert, Vickery L. Arcus, Marc W. van der Kamp, Adrian J. Mulholland. Nature Chemistry 2021. MD Trajectories of a designed and evolved Kemp eliminase (1A53-2 and 1A53-2.5) in complex with a ground state (GS) or transition state (TS, TS2) model. The ligands are called GS1, TS1, and TS3 in the raw data. Cluster analysis of each trajectory, discriminating between an open (0) or closed (1) state for each frame. Pymol Sessions to reproduce Figures 1-3 of the paper.

DOI: 10.5523/bris.l6hm9j11yil92bh9rvh27i7ge

Location: https://data.bris.ac.uk/data/dataset/l6hm9j11yil92bh9rvh27i7ge

Resository: https://data.bris.ac.uk

Start date: 2021-06-23 00:00:00 UTC

End date:

Related Article: Evolution of dynamical networks enhances catalysis in a designer enzyme

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