MDBind 4cc2 1

Open

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

MD-A007BK

Created: 16 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 4cc2 pdb structure from MDBind dataset, a dynamic view of the PDBBind database

Starting structure: 4CC2PDB 4CC2(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 chain1,046 atoms64 residues
OtherOther152 atoms
Total1,198 atoms65 residues
Box dimensions: a5.329nm
b6.084nm
c5.339nm

Sequence 1Protein · 64 residues

GNQVYFAVYT FKARNPNELS VSANQKLKIL EFKDVTGNTE WWLAEVNGKK GYVPSNYIRK TEYT

18 files · 16.4 MB

All files16.4 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