MDBind 3mo8

Open

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

MD-A0060P

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 3mo8 pdb structure from MDBind dataset, a dynamic view of the PDBBind database

Starting structure: 3MO8PDB 3MO8(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 chain2,094 atoms127 residues
OtherOther200 atoms
Total2,294 atoms128 residues
Box dimensions: a6.202nm
b6.247nm
c6.556nm

Sequence 1Protein · 127 residues

GEDSPLDALD LVWAKCRGYP SYPALIIDPK MPREGMFHHG VPIPVPPLEV LKLGEQMTQE AREHLYLVLF FDNKRTWQWL PRTKLVPLGV NQDLDKEKML EGRKSNIRKS VQIAYHRALQ HRSKVQG

30 files · 38 MB

All files38 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