MDBind 4n7h

Open

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

MD-A00629

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 4n7h pdb structure from MDBind dataset, a dynamic view of the PDBBind database

Starting structure: 4N7HPDB 4N7H(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 chain540 atoms33 residues
OtherOther129 atoms
Total669 atoms34 residues
Box dimensions: a4.925nm
b5.416nm
c4.639nm

Sequence 1Protein · 33 residues

GFLPKGWEVR HAPNGRPFFI DHNTKTTTWE DPR

21 files · 9.5 MB

All files9.5 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