MDBind 4aif

Open

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

MD-A0061P

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

Molecular system

Starting structure: 4AIFPDB 4AIF(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 chain2,309 atoms144 residues
OtherOther100 atoms
Total2,409 atoms145 residues
Box dimensions: a7.774nm
b5.778nm
c6.631nm

Sequences

Sequence 1Protein · 144 residues

AEEKAKAVPL IHQEGNRLYR EGHVKEAAAK YYDAIACLKN LQMKEQPGSP EWIQLDQQIT PLLLNYCQCK LVVEEYYEVL DHCSSILNKY DDNVKAYFKR GKAHAAVWNA QEAQADFAKV LELDPALAPV VSRELQALEA RIRQ

Run	Outputs
replica 1	Trajectory Analyses
replica 2	Trajectory Analyses
replica 3	Trajectory Analyses
replica 4	Trajectory Analyses
replica 5	Trajectory Analyses
replica 6	Trajectory Analyses
replica 7	Trajectory Analyses
replica 8	Trajectory Analyses
replica 9	Trajectory Analyses
replica 10	Trajectory Analyses

Files

24 files · 34.9 MB

All files34.9 MB

trajectory.binBIN
pca_trajectory_01.binBIN
pca_trajectory_02.binBIN
pca_trajectory_03.binBIN
pca_trajectory_04.binBIN
pca_trajectory_05.binBIN
pca_trajectory_06.binBIN
pca_trajectory_07.binBIN
pca_trajectory_08.binBIN
pca_trajectory_09.binBIN

Contributors

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