MDBind 5heb 2

Open

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

MD-A007CM

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 5heb pdb structure from MDBind dataset, a dynamic view of the PDBBind database

Starting structure: 5HEBPDB 5HEB(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 chain1,778 atoms119 residues
OtherOther103 atoms
Total1,881 atoms120 residues
Box dimensions: a6.976nm
b5.981nm
c5.727nm

Sequence 1Protein · 119 residues

GSPEFLGEED IPREPRRIVI HRGSTGLGFN IVGGEDGEGI FISFILAGGP ADLSGELRKG DQILSVNGVD LRNASHEQAA IALKNAGQTV TIIAQYKPEE YSRFEANSRV DSSGRIVTD

15 files · 24.4 MB

All files24.4 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