MDBind 4gnf 2

Open

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

MD-A007D7

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

Starting structure: 4GNFPDB 4GNF(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 chain1,426 atoms96 residues
OtherOther160 atoms
Total1,590 atoms101 residues
Box dimensions: a6.138nm
b5.935nm
c5.784nm

Sequence 1Protein · 96 residues

QMHEDYCFQC GDGGELVMCD KKDCPKAYHL LCLNLTQPPY GKWECPWHQC DECSSAAVSF CEFCPHSFCK DHEKGALVPS ALEGRLCCSE HDPMAP

19 files · 21.4 MB

All files21.4 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