MDBind 4j2c

Open

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

MD-A0061X

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 4j2c pdb structure from MDBind dataset, a dynamic view of the PDBBind database

Starting structure: 4J2CPDB 4J2C(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 chain1,737 atoms108 residues
OtherOther193 atoms
Total1,930 atoms109 residues
Box dimensions: a5.371nm
b5.655nm
c8.613nm

Sequence 1Protein · 108 residues

GAMEDPFFVV KGEVQKAVNT AQGLFQRWTE LLQDPSTATR EEIDWTTNEL RNNLRSIEWD LEDLDETISI VEANPRKFNL DATELSIRKA FITSTRQVVR DMKDQMST

22 files · 28 MB

All files28 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