Evolution of dynamical networks enhances catalysis in a designer enzyme

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.

Creator(s) Adrian Bunzel, Adrian Mulholland
Contributor(s) Ross Anderson, Donald Hilvert, Vickery L Arcus, Marc Van der Kamp
Publication date 23 Jun 2021
Language eng
Publisher University of Bristol
Licence Non-Commercial Government Licence for public sector information
DOI 10.5523/bris.l6hm9j11yil92bh9rvh27i7ge
Complete download (zip) https://data.bris.ac.uk/datasets/tar/l6hm9j11yil92bh9rvh27i7ge.zip
Citation Adrian Bunzel, Adrian Mulholland (2021): Evolution of dynamical networks enhances catalysis in a designer enzyme. https://doi.org/10.5523/bris.l6hm9j11yil92bh9rvh27i7ge
Total size 1.2 TiB

Data Resources