MDBind 2rny

Open

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

MD-A00600

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 2rny pdb structure from MDBind dataset, a dynamic view of the PDBBind database

Starting structure: 2RNYPDB 2RNY(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 chain2,021 atoms121 residues
OtherOther261 atoms
Total2,282 atoms122 residues
Box dimensions: a8.044nm
b5.521nm
c5.133nm

Sequence 1Protein · 121 residues

GSHMRKKIFK PEELRQALMP TLEALYRQDP ESLPFRQPVD PQLLGIPDYF DIVKNPMDLS TIKRKLDTGQ YQEPWQYVDD VWLMFNNAWL YNRKTSRVYK FCSKLAEVFE QEIDPVMQSL G

19 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