MDBind 4x3i 1

Open

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

MD-A007CE

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 4x3i pdb structure from MDBind dataset, a dynamic view of the PDBBind database

Starting structure: 4X3IPDB 4X3I(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 chain1,194 atoms72 residues
OtherOther103 atoms
Total1,297 atoms73 residues
Box dimensions: a5.009nm
b5.405nm
c5.669nm

Sequence 1Protein · 72 residues

FPGLDTQIFE DPREFLSHLE EYLRQVGGSE EYWLSQIQNH MNGPAKKWWE FKQGSVKNWV EFKKEFLQYS EG

18 files · 17.5 MB

All files17.5 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