MDBind 4yy6

Open

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

MD-A0062O

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 4yy6 pdb structure from MDBind dataset, a dynamic view of the PDBBind database

Starting structure: 4YY6PDB 4YY6(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 chain1,672 atoms102 residues
OtherOther152 atoms
Total1,824 atoms103 residues
Box dimensions: a6.769nm
b5.298nm
c5.575nm

Sequence 1Protein · 102 residues

STPIQQLLEH FLRQLQRKDP HGFFAFPVTD AIAPGYSMII KHPMDFGTMK DKIVANEYKS VTEFKADFKL MCDNAMTYNR PDTVYYKLAK KILHAGFKMM SK

25 files · 29 MB

All files29 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