MDBind 4j74 1

Open

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

MD-A00742

Created: 5 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 4j74 pdb structure from MDBind dataset, a dynamic view of the PDBBind database

Starting structure: 4J74PDB 4J74(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 chain1,414 atoms86 residues
OtherOther34 atoms
Total1,448 atoms87 residues
Box dimensions: a6.444nm
b5.36nm
c5.81nm

Sequence 1Protein · 86 residues

MEKLVQPTPL LLSLLKSAGA QKETFTMKEV LYHLGQYIMA KQLYDEKQQH IVHCSNDPLG ELFGVQEFSV KEHRRIYAMI SRNLVS

24 files · 23.3 MB

All files23.3 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