MDBind 4x3k 2

Open

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

MD-A007CF

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 4x3k pdb structure from MDBind dataset, a dynamic view of the PDBBind database

Starting structure: 4X3KPDB 4X3K(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 chain2,178 atoms128 residues
OtherOther121 atoms
Total2,301 atoms131 residues
Box dimensions: a6.774nm
b5.728nm
c7.487nm

Sequence 1Protein · 64 residues

GSHMGEQVFA VESIRKKRVR KGKVEYLVKW KGWPPKYSTW EPEEHILDPR LVMAYEEKEE RDRA

12 files · 26.9 MB

All files26.9 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