MDBind 3jvk 1

Open

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

MD-A0079I

Created: 16 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 3jvk pdb structure from MDBind dataset, a dynamic view of the PDBBind database

Starting structure: 3JVKPDB 3JVK(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 chain2,122 atoms128 residues
OtherOther53 atoms
Total2,175 atoms129 residues
Box dimensions: a5.59nm
b7.849nm
c6.675nm

Sequence 1Protein · 128 residues

AMGSTNPPPP ETSNPNKPKR QTNQLQYLLR VVLKTLWKHQ FAWPFQQPVD AVKLNLPDYY KIIKTPMDMG TIKKRLENNY YWNAQECIQD FNTMFTNCYI YNKPGDDIVL MAEALEKLFL QKINELPT

24 files · 32.2 MB

All files32.2 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