MDBind 5wxg

Open

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

MD-A0063Z

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 5wxg pdb structure from MDBind dataset, a dynamic view of the PDBBind database

Starting structure: 5WXGPDB 5WXG(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 chain958 atoms63 residues
OtherOther118 atoms
Total1,079 atoms67 residues
Box dimensions: a6.599nm
b4.749nm
c5.803nm

Sequence 1Protein · 63 residues

SMYVIRDEWG NQIWICPGCN KPDDGSPMIG CDDCDDWYHW PCVGIMTAPP EEMQWFCPKC ANK

14 files · 14.5 MB

All files14.5 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