MDBind 6f55

Open

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

MD-A0064I

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 6f55 pdb structure from MDBind dataset, a dynamic view of the PDBBind database

Starting structure: 6F55PDB 6F55(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 chain1,031 atoms67 residues
OtherOther240 atoms
Total1,271 atoms68 residues
Box dimensions: a6.152nm
b6.057nm
c5.184nm

Sequence 1Protein · 67 residues

MKVPGVRVRA LYDYTGQEAD ELSFKAGEEL MKISEEDEQG WCKGRLLTGH VGLYPANYVE KVGLAAA

17 files · 15.3 MB

All files15.3 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