MDBind 4e35 2

Open

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

MD-A007D0

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 4e35 pdb structure from MDBind dataset, a dynamic view of the PDBBind database

Starting structure: 4E35PDB 4E35(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 chain1,334 atoms87 residues
OtherOther128 atoms
Total1,462 atoms88 residues
Box dimensions: a6.091nm
b5.756nm
c5.536nm

Sequence 1Protein · 87 residues

GPIRKVLLLK EDHEGLGISI TGGKEHGVPI LISEIHPGQP ADRCGGLHVG DAILAVNGVN LRDTKHKEAV TILSQQRGEI EFEVVYV

28 files · 25.7 MB

All files25.7 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