MDBind 5hfb 2

Open

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

MD-A007EA

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

Starting structure: 5HFBPDB 5HFB(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 chain1,753 atoms117 residues
OtherOther92 atoms
Total1,845 atoms118 residues
Box dimensions: a6.627nm
b5.942nm
c5.521nm

Sequence 1Protein · 117 residues

PEFLGEEDIP REPRRIVIHR GSTGLGFNIV GGEDGEGIFI SFILAGGPAD LSGELRKGDQ ILSVNGVDLR NASAEQAAIA LKNAGQTVTI IAQYKPEEYS RFEANSRVDS SGRIVTD

20 files · 25.5 MB

All files25.5 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