β-Carotene alleviates substrate inhibition of a transferase caused by asymmetric cooperativity

Initial topology, parameter and coordinates files of the Molecular dynamics (MD) simulations of NbUGT72AY1. Five systems were simulated and analysed:

NbUGT72AY1 (PDB 9J9K, complex V):

system 1: structure APO

system 2: structure in complex with scopoletin 

system 3: structure in complex with UDPG

system 4: structure in complex with UDPG and scopoletin

We used ACEMD3 (v3.7.1) as the molecular engine and AMBER as the force field. The three replicas of 1 µs (xtc files) were concatenated in a single trajectory for each system. Water molecules and ions atoms were remove from the original trajectories and topology before the upload (dry_trj.pdb).