MDBind 5t8r

Open

Pierre-yves Libouban;Pascal Bonnet;Samia Aci-Sèche;

MD-A0063T

Created: 17 Feb 2026
License: This trajectory dataset is released under a Creative Commons Attribution 4.0 International Public License (opens in a new tab)

Description

10 ns simulation of 5t8r pdb structure from MDBind dataset, a dynamic view of the PDBBind database

Starting structure: 5T8RPDB 5T8R(opens in a new tab)
Force field: Amber ff14SB, GAFFTIP3P
Engine: Amber 20
Method: Classical MD
Timestep: 2 fs
Frames: 500
Composition: Molecules of interest
ProteinProtein · 1 chain830 atoms54 residues
OtherOther124 atoms
Total956 atoms57 residues
Box dimensions: a5.419nm
b4.981nm
c5.59nm

Sequence 1Protein · 54 residues

NKVTCLVCRK GDNDEFLLLC DGCDRGCHIY CHRPKMEAVP EGDWFCTVCL AQQV

14 files · 12.1 MB

All files12.1 MB

Research groups: Institute of Organic and Analytical chemistry, Orleans, FranceJanssen/Johnson & Johnson
Contact: For any questions please send a mail to plibouba@its.jnj.com