An Example of Animated xyz files for a real biological system

Here is an example of how animated xyz files can be used to display the movement of atoms in a real chemical reaction. In this case it's the hydroxylation reaction of the enzyme p-hydroxybenzoate-3-hydroxylase (PHBH). This has been calculated using a QM/MM approach, which uses quantum mechanical (AM1) treatment of the small group of reacting atoms but molecular mechanical treatment of other atoms [Ref L. Ridder et al]. The calculation yields the x,y,z coordinates for the atoms undergoing the reaction, taken in small time steps along the reaction coordinate. These sets of coordinates are then combined together into a single xyz file which is then animated in Chime. It can be seen as the animation runs that the hydroxyl group is transferred from the flavin cofactor to the substrate, and that nearby tyrosine, proline and water groups interact with the transition state and so also play a role in the mechanism.

(To see the script which runs these commands, view the page source in your browser.)


Highlight the flavin cofactor
Highlight the substrate
Highlight both substrate and flavin cofactor
Highlight the transferring OH group
Show animation of the reaction

Zoom in to view active site
Zoom out to full view

Show the transition state

Highlight active site interactions:
Tyrosine 201
Proline 293
Water

Return molecule to starting point.

(Animation created by Lars Ridder of Bristol University to illustrate the calculations given in [7-9]).