MDBind 3nfk

Open

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

MD-A0060Q

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

Starting structure: 3NFKPDB 3NFK(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 chain1,441 atoms92 residues
OtherOther200 atoms
Total1,641 atoms93 residues
Box dimensions: a5.823nm
b5.874nm
c5.419nm

Sequence 1Protein · 92 residues

DNLVLIRMKP DENGRFGFNV KGGYDQKMPV IVSRVAPGTP ADLCVPRLNE GDQVVLINGR DIAEHTHDQV VLFIKASCER HSGELMLLVR PN

23 files · 25 MB

All files25 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