MDBind 6asz

Open

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

MD-A0064Z

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

Starting structure: 6ASZPDB 6ASZ(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 chain894 atoms53 residues
OtherOther110 atoms
Total1,004 atoms54 residues
Box dimensions: a4.882nm
b5.135nm
c5.292nm

Sequence 1Protein · 53 residues

EEFAVEKIID RRVRKGMVEY YLKWKGYPET ENTWEPENNL DCQDLIQQYE ASR

24 files · 15.4 MB

All files15.4 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