MDBind 3sxu | MDRepo

Description

10 ns simulation of 3sxu pdb structure from MDBind dataset, a dynamic view of the PDBBind database

Molecular system

Starting structure: 3SXUPDB 3SXU(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 · 2 chains3,875 atoms248 residues
OtherOther68 atoms
Total3,943 atoms249 residues
Box dimensions: a8.722nm
b6.352nm
c7.737nm

Sequences

Sequence 1Protein · 146 residues

KNATFYLLDN DTTVDGLSAV EQLVCEIAAE RWRSGKRVLI ACEDEKQAYR LDEALWARPA ESFVPHNLAG EGPRGGAPVE IAWPQKRSSS RRDILISLRT SFADFATAFT EVVDFVPYED SLKQLARERY KAYRVAGFNL NTATWK

Sequence 2Protein · 102 residues

IPAHVRLVMV ANDLPALTDP LVSDVLRALT VSPDQVLQLT PEKIAMLPQG SHCNSWRLGT DEPLSLEGAQ VASPALTDLR ANPTARAALW QQICTYEHDF FP

Experiments

Run	Outputs
replica 1	Trajectory Analyses
replica 2	Trajectory Analyses
replica 3

Files

37 files · 72.2 MB

All files72.2 MB

trajectory.binBIN
pca_trajectory_01.binBIN
pca_trajectory_02.binBIN
pca_trajectory_03.binBIN
pca_trajectory_04.binBIN
pca_trajectory_05.binBIN
pca_trajectory_06.binBIN
pca_trajectory_07.binBIN
pca_trajectory_08.binBIN
pca_trajectory_09.binBIN

Contributors

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