MDBind 4x3h 2

Open

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

MD-A007DW

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 4x3h pdb structure from MDBind dataset, a dynamic view of the PDBBind database

Starting structure: 4X3HPDB 4X3H(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 chain1,281 atoms79 residues
OtherOther182 atoms
Total1,463 atoms80 residues
Box dimensions: a5nm
b5.557nm
c5.787nm

Sequence 1Protein · 79 residues

GPLGSPEFPG LDTQIFEDPR EFLSHLEEYL RQVGGSEEYW LSQIQNHMNG PAKKWWEFKQ GSVKNWVEFK KEFLQYSEG

19 files · 19.5 MB

All files19.5 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