MDBind 5wxh

Open

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

MD-A00640

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

Starting structure: 5WXHPDB 5WXH(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
OtherOther123 atoms
Total1,083 atoms66 residues
Box dimensions: a5.1nm
b5.164nm
c6.115nm

Sequence 1Protein · 63 residues

SMYVIRDEWG NQIWICPGCN KPDDGSPMIG CDDCDDWYHW PCVGIMTAPP EEMQWFCPKC ANK

17 files · 15.2 MB

All files15.2 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