MDBind 3ql9

Open

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

MD-A0060U

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 3ql9 pdb structure from MDBind dataset, a dynamic view of the PDBBind database

Starting structure: 3QL9PDB 3QL9(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 chain1,946 atoms125 residues
OtherOther180 atoms
Total2,129 atoms129 residues
Box dimensions: a6.526nm
b5.992nm
c6.611nm

Sequence 1Protein · 125 residues

SMGIVSCTAC GQQVNHFQKD SIYRHPSLQV LICKNCFKYY MSDDISRDSD GMDEQCRWCA EGGNLICCDF CHNAFCKKCI LRNLGRRELS TIMDENNQWY CYICHPEPLL DLVTACNSVY ENLEQ

23 files · 34 MB

All files34 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