MDBind 1d4w

Open

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

MD-A005YY

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 1d4w pdb structure from MDBind dataset, a dynamic view of the PDBBind database

Starting structure: 1D4WPDB 1D4W(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 chain1,653 atoms104 residues
OtherOther172 atoms
Total1,825 atoms105 residues
Box dimensions: a5.51nm
b6.424nm
c5.703nm

Sequence 1Protein · 104 residues

MDAVAVYHGK ISRETGEKLL LATGLDGSYL LRDSESVPGV YCLCVLYHGY IYTYRVSQTE TGSWSAETAP GVHKRYFRKI KNLISAFQKP DQGIVIPLQY PVEK

33 files · 32.3 MB

All files32.3 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