MDBind 3gl6

Open

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

MD-A0060G

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 3gl6 pdb structure from MDBind dataset, a dynamic view of the PDBBind database

Starting structure: 3GL6PDB 3GL6(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 chain1,514 atoms104 residues
OtherOther147 atoms
Total1,667 atoms111 residues
Box dimensions: a6.401nm
b5.562nm
c5.784nm

Sequence 1Protein · 52 residues

SVCAAQNCQR PCKDKVDWVQ CDGGCDEWFH QVCVGVSPEM AENEDYICIN CA

22 files · 22.3 MB

All files22.3 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