MDBind 2rnx

Open

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

MD-A005ZZ

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

Starting structure: 2RNXPDB 2RNX(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 chain1,974 atoms118 residues
OtherOther215 atoms
Total2,189 atoms119 residues
Box dimensions: a7.744nm
b5.309nm
c5.319nm

Sequence 1Protein · 118 residues

GSHMSKEPRD PDQLYSTLKS ILQQVKSHQS AWPFMEPVKR TEAPGYYEVI RFPMDLKTMS ERLKNRYYVS KKLFMADLQR VFTNCKEYNP PESEYYKCAN ILEKFFFSKI KEAGLIDK

23 files · 30.5 MB

All files30.5 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