MDBind 4x3s

Open

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

MD-A0062M

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 4x3s pdb structure from MDBind dataset, a dynamic view of the PDBBind database

Starting structure: 4X3SPDB 4X3S(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 chain1,054 atoms61 residues
OtherOther156 atoms
Total1,211 atoms63 residues
Box dimensions: a5.616nm
b6.127nm
c5.501nm

Sequence 1Protein · 61 residues

MGEQVFAVES IRKKRVRKGK VEYLVKWKGW PPKYSTWEPE EHILDPRLVM AYEEKEERDR A

22 files · 16.9 MB

All files16.9 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