MDBind 5fh6 2

Open

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

MD-A00764

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 5fh6 pdb structure from MDBind dataset, a dynamic view of the PDBBind database

Starting structure: 5FH6PDB 5FH6(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 chain1,874 atoms111 residues
OtherOther44 atoms
Total1,918 atoms112 residues
Box dimensions: a6.027nm
b6.949nm
c6.159nm

Sequence 1Protein · 111 residues

KYMTPMQQKL NEVYEAVKNY TDKRGRRLSA IFLRLPSRSE LPDYYLTIKK PMDMEKIRSH MMANKYQDID SMVEDFVMMF NNACTYNEPE SLIYKDALVL HKVLLETRRD L

25 files · 29 MB

All files29 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