MDBind 4lwc 1

Open

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

MD-A0073F

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 4lwc pdb structure from MDBind dataset, a dynamic view of the PDBBind database

Starting structure: 4LWCPDB 4LWC(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 chain1,928 atoms123 residues
CarbohydratesCarbohydrate55 atoms1 residues
Total1,983 atoms124 residues
Box dimensions: a5.649nm
b7.172nm
c6.392nm

Sequence 1Protein · 123 residues

GSHMVGQLSR GAIAAIMQKG DTNIKPILQV INIRPITTGN SPPRYRLLMS DGLNTLSSFM LATQLNPLVE EEQLSSNCVC QIHRFIVNTL KDGRRVVILM ELEVLKSAEA VGVKIGNPVP YNE

18 files · 30.4 MB

All files30.4 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