MDBind 5nne

Open

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

MD-A0063Q

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 5nne pdb structure from MDBind dataset, a dynamic view of the PDBBind database

Starting structure: 5NNEPDB 5NNE(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 chain2,091 atoms125 residues
OtherOther164 atoms
Total2,255 atoms126 residues
Box dimensions: a7.041nm
b6.036nm
c7.496nm

Sequence 1Protein · 125 residues

SMNPPPPETS NPNKPKRQTN QLQYLLRVVL KTLWKHQFAW PFQQPVDAVK LNLPDYYKII KTPMDMGTIK KRLENNYYWN AQECIQDFNT MFTNCYIYNK PGDDIVLMAE ALEKLFLQKI NELPT

31 files · 36.8 MB

All files36.8 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