MDBind 4hcz 2

Open

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

MD-A007D8

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

Starting structure: 4HCZPDB 4HCZ(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 chain937 atoms58 residues
OtherOther166 atoms
Total1,103 atoms59 residues
Box dimensions: a5.705nm
b5.32nm
c5.71nm

Sequence 1Protein · 58 residues

RPRLWEGQDV LARWTDGLLY LGTIKKVDSA REVCLVQFED DSQFLVLWKD ISPAALPG

19 files · 13.9 MB

All files13.9 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