MDBind 2o9v 2

Open

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

MD-A007AW

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 2o9v pdb structure from MDBind dataset, a dynamic view of the PDBBind database

Starting structure: 2O9VPDB 2O9V(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 chain1,083 atoms67 residues
OtherOther145 atoms
Total1,228 atoms68 residues
Box dimensions: a5.294nm
b5.143nm
c5.913nm

Sequence 1Protein · 67 residues

GIDPFTGEAI AKFNFNGDTQ VEMSFRKGER ITLLRQVDEN WYEGRIPGTS RQGIFPITYV DVIKRPL

25 files · 18.2 MB

All files18.2 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