MDBind 5etb 2

Open

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

MD-A0074R

Created: 5 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 5etb pdb structure from MDBind dataset, a dynamic view of the PDBBind database

Starting structure: 5ETBPDB 5ETB(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 chain1,871 atoms112 residues
OtherOther24 atoms
Total1,895 atoms113 residues
Box dimensions: a6.086nm
b6.834nm
c5.325nm

Sequence 1Protein · 112 residues

MQLTPFLILL RKTLEQLQEK DTGNIFSEPV PLSEVPDYLD HIKKPMDFFT MKQNLEAYRY LNFDDFEEDF NLIVSNCLKY NAKDTIFYRA AVRLREQGGA VLRQARRQAE KM

26 files · 30.9 MB

All files30.9 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