Project ID: plumID:21.001
Name: Substrate recognition and catalysis by glycosaminoglycan sulfotransferases
Archive: (browse)
Category: bio
Keywords: metadynamics, well-tempered metadynamics, puckering, coordination
PLUMED version: 2.4
Contributor: Tarsis Ferreira
Submitted on: 04 Jan 2021
Publication: T. F. Gesteira, T. D. Marforio, J. W. Mueller, M. Calvaresi, V. J. Coulson-Thomas, Structural Determinants of Substrate Recognition and Catalysis by Heparan Sulfate Sulfotransferases. ACS Catalysis. 11, 10974–10987 (2021)

PLUMED input files

File Compatible with
HS2ST/plumed.dat tested on v2.9 tested on master
HS6ST/plumed.dat tested on v2.9 tested on master

Last tested: 28 Feb 2024, 06:55:57

Project description and instructions
These are the input files used to converge the puckering free energy landscapes of the acceptor uronic acid of the chicken 2-o-sulfotransferase (PDB code 4NDZ) and the water coordination around the catalytic histidine of the zebrafish 6-o-sulfotransferase. The input files were used with amber16 and PLUMED 2.3.8 for calculating the puckering metadynamics and GROMACS 2018.3 and PLUMED 2.4.2.

Submission history
[v1] 04 Jan 2021: original submission

Click on the image below and get the code to add the badge to your website!