MDBind 4rt0 2

Open

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

MD-A0074G

Created: 5 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 4rt0 pdb structure from MDBind dataset, a dynamic view of the PDBBind database

Starting structure: 4RT0PDB 4RT0(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 chain3,426 atoms218 residues
CarbohydratesCarbohydrate68 atoms1 residues
Total3,494 atoms219 residues
Box dimensions: a6.361nm
b5.805nm
c8.669nm

Sequence 1Protein · 109 residues

EAQRQFARVK LPARIRYIGA NREGVDARLL DLSAGGFAFT ASGAPIQPGD LYKGKMLFQV DSISFSLEVE FQVRSVDPAS RRVGCEFQNL KPREVAALRY LITSYLAGE

29 files · 52.4 MB

All files52.4 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