MDBind 3lk0 1

Open

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

MD-A0077R

Created: 6 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 3lk0 pdb structure from MDBind dataset, a dynamic view of the PDBBind database

Starting structure: 3LK0PDB 3LK0(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 chain2,820 atoms178 residues
OtherOther40 atoms
Total2,864 atoms183 residues
Box dimensions: a5.438nm
b6.106nm
c7.73nm

Sequence 1Protein · 89 residues

MSELEKAVVA LIDVFHQYSG REGDKHKLKK SELKELINNE LSHFLEEIKE QEVVDKVMET LDSDGDGECD FQEFMAFVAM ITTACHEFF

26 files · 47 MB

All files47 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