MDBind 5tqs

Open

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

MD-A0063V

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 5tqs pdb structure from MDBind dataset, a dynamic view of the PDBBind database

Starting structure: 5TQSPDB 5TQS(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 chain1,666 atoms101 residues
OtherOther108 atoms
Total1,774 atoms102 residues
Box dimensions: a6.091nm
b5.678nm
c5.346nm

Sequence 1Protein · 101 residues

GSHMHESKEW YHASLTRAQA EHMLMRVPRD GAFLVRKRNE PNSYAISFRA EGKIKHCRVQ QEGQTVMLGN SEFDSLVDLI SYYEKHPLYR KMKLRYPINE E

28 files · 29.6 MB

All files29.6 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