MDBind 6ar2 1

Open

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

MD-A007CT

Created: 17 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 6ar2 pdb structure from MDBind dataset, a dynamic view of the PDBBind database

Starting structure: 6AR2PDB 6AR2(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 atoms134 residues
OtherOther102 atoms
Total2,196 atoms135 residues
Box dimensions: a7.105nm
b5.658nm
c5.744nm

Sequence 1Protein · 134 residues

PSALAIFTCR PNSHPFQERH VYLDEPIKIG RSVARCRPAQ NNATFDCKVL SRNHALVWFD HKTGKFYLQD TKSSNGTFIN SQRLSRGSEE SPPCEILSGD IIQFGVDVTE NTRKVTHGCI VSTIKLFLPD GMEA

26 files · 37.9 MB

All files37.9 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