MDBind 1ewj 1

Open

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

MD-A0077C

Created: 6 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 1ewj pdb structure from MDBind dataset, a dynamic view of the PDBBind database

Starting structure: 1EWJPDB 1EWJ(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 chain3,684 atoms238 residues
CarbohydratesCarbohydrate182 atoms1 residues
Total3,866 atoms239 residues
Box dimensions: a7.535nm
b5.972nm
c6.355nm

Sequence 1Protein · 119 residues

TDQATPNLPS RDFDSTAAFY ERLGFGIVFR DAGWMILQRG DLMLEFFAHP GLDPLASWFS CCLRLDDLAE FYRQCKSVGI QETSSGYPRI HAPELQEWGG TMAALVDPDG TLLRLIQNE

39 files · 75.1 MB

All files75.1 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