MDBind 4nxq 2

Open

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

MD-A007DL

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

Starting structure: 4NXQPDB 4NXQ(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 chain1,385 atoms91 residues
OtherOther132 atoms
Total1,517 atoms92 residues
Box dimensions: a5.765nm
b5.932nm
c5.958nm

Sequence 1Protein · 91 residues

MGKVTHSIHI EKSDTAADTY GFSLSSVEED GIRRLYVNSV KETGLASKKG LKAGDEILEI NNRAADALNS SMMEDFFSQP SVGLLVRTYP E

24 files · 25 MB

All files25 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