MDBind 4ht6

Open

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

MD-A0061W

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 4ht6 pdb structure from MDBind dataset, a dynamic view of the PDBBind database

Starting structure: 4HT6PDB 4HT6(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 chain1,396 atoms86 residues
OtherOther177 atoms
Total1,573 atoms87 residues
Box dimensions: a5.498nm
b6.151nm
c5.778nm

Sequence 1Protein · 86 residues

STPIVKASDI TDKLKEDILT ISKDALDKYQ LERDIAGTVK KQLDVKYGNT WHVIVGKNFG SYVTHEKGHF VYFYIGPLAF LVFKTA

31 files · 26.2 MB

All files26.2 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