MDBind 4x34

Open

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

MD-A0061J

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 4x34 pdb structure from MDBind dataset, a dynamic view of the PDBBind database

Starting structure: 4X34PDB 4X34(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 chain1,906 atoms120 residues
OtherOther201 atoms
Total2,107 atoms121 residues
Box dimensions: a6.852nm
b6.13nm
c7.115nm

Sequence 1Protein · 120 residues

NSFVGLRVVA KWSSNGYFYS GKITRDVGAG KYKLLFDDGY ECDVLGKDIL LCDPIPLDTE VTALSEDEYF SAGVVKGHRK ESGELYYSIE KEGQRKWYKR MAVILSLEQG NRLREQYGLG

27 files · 31.5 MB

All files31.5 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