MDBind 2wp1

Open

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

MD-A00603

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 2wp1 pdb structure from MDBind dataset, a dynamic view of the PDBBind database

Starting structure: 2WP1PDB 2WP1(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 chain2,018 atoms124 residues
OtherOther125 atoms
Total2,143 atoms125 residues
Box dimensions: a7.372nm
b7.085nm
c6.018nm

Sequence 1Protein · 124 residues

QHKVLKTVKV TEQLKHCSEI LKEMLAKKHL PYAWPFYNPV DADALGLHNY YDVVKNPMDL GTIKGKMDNQ EYKDAYEFAA DVRLMFMNCY KYNPPDHEVV AMARTLQDVF ELHFAKIPDE PIES

24 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