MDBind 4nxr

Open

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

MD-A0062A

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

Starting structure: 4NXRPDB 4NXR(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 chain1,421 atoms94 residues
OtherOther146 atoms
Total1,567 atoms95 residues
Box dimensions: a5.799nm
b5.729nm
c6.12nm

Sequence 1Protein · 94 residues

GAMGKVTHSI HIEKSDTAAD TYGFSLSSVE EDGIRRLYVN SVKETGLASK KGLKAGDEIL EINNRAADAL NSSMMEDFFS QPSVGLLVRT YPEL

22 files · 23 MB

All files23 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