MDBind 3rl7

Open

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

MD-A0060Y

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 3rl7 pdb structure from MDBind dataset, a dynamic view of the PDBBind database

Starting structure: 3RL7PDB 3RL7(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 chain1,372 atoms90 residues
OtherOther111 atoms
Total1,483 atoms91 residues
Box dimensions: a5.405nm
b5.735nm
c5.567nm

Sequence 1Protein · 90 residues

YEYEEITLER GNSGLGFSIA GGTDNPHIGD DSSIFITKII TGGAAAQDGR LRVNDCILRV NEVDVRDVTH SKAVEALKEA GSIVRLYVKR

29 files · 22.3 MB

All files22.3 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