MDBind 3muk 2

Open

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

MD-A007B9

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

Starting structure: 3MUKPDB 3MUK(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 chain2,112 atoms127 residues
OtherOther108 atoms
Total2,220 atoms128 residues
Box dimensions: a5.61nm
b7.686nm
c7.257nm

Sequence 1Protein · 127 residues

MGSTNPPPPE TSNPNKPKRQ TNQLQYLLRV VLKTLWKHQF AWPFQQPVDA VKLNLPDYYK IIKTPMDMGT IKKRLENNYY WNAQECIQDF NTMFTNCYIY NKPGDDIVLM AEALEKLFLQ KINELPT

19 files · 29.4 MB

All files29.4 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