MDBind 4edu

Open

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

MD-A0061Q

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

Molecular system

Starting structure: 4EDUPDB 4EDU(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 chain6,556 atoms422 residues
OtherOther140 atoms
Total6,696 atoms423 residues
Box dimensions: a7.96nm
b8.313nm
c13.615nm

Sequences

Sequence 1Protein · 211 residues

DFHWEEYLKE TGSISAPSEC FRQSQIPPVN DFKVGMKLEA RDPRNATSVC IATVIGITGA RLRLRLDGSD NRNDFWRLVD SPDIQPVGTC EKEGDLLQPP LGYQMNTSSW PMFLLETLNG SEMASATLFK KEPPKPPLNN FKVGMKLEAI DKKNPYLICP ATIGDVKGDE VHITFDGWSG AFDYWCKYDS RDIFPAGWCR LTGDVLQPPG T

Run	Outputs
replica 1	Trajectory Analyses
replica 2	Trajectory Analyses
replica 3	Trajectory Analyses
replica 4	Trajectory Analyses
replica 5	Trajectory Analyses
replica 6	Trajectory Analyses
replica 7	Trajectory Analyses
replica 8	Trajectory Analyses
replica 9	Trajectory Analyses
replica 10	Trajectory Analyses

Files

26 files · 86.6 MB

All files86.6 MB

trajectory.binBIN
pca_trajectory_01.binBIN
pca_trajectory_02.binBIN
pca_trajectory_03.binBIN
pca_trajectory_04.binBIN
pca_trajectory_05.binBIN
pca_trajectory_06.binBIN
pca_trajectory_07.binBIN
pca_trajectory_08.binBIN
pca_trajectory_09.binBIN

Contributors

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