NR2F1 modeling and simulation data

Homology modeling:

NR2F1

Active form: NR2F1_act.pdb

Auto-repressed form: NR2F1_rep.pdb

Molecular Dynamics simulations

Original models: nr2f1_lbd_wt.pdb, nr2f1_lbd_q244x.pdb, nr2f1_lbd_e400x.pdb

Structures after 4 ns equilibration: nr2f1_lbd_wt_start.pdb, nr2f1_lbd_q244x_start.pdb, nr2f1_lbd_e400x_start.pdb

Trajectories in gromacs compressed format aligned with the equilibrated structure:  nr2f1_lbd_wt_clean.xtc, nr2f1_lbd_q244x_clean.xtc, nr2f1_lbd_e400x_clean.xtc

Final structure after 500 ns productive MD simulations: nr2f1_lbd_wt_500ns.pdb, nr2f1_lbd_q244x_500ns.pdb, nr2f1_lbd_e400x_500ns.pdb

Docking simulations

For each docking simulation performed with PIPER we provide the best solution as detailed in the mansucript

Homodimer: NR2F1_act_dimer.pdb (active), NR2F1_rep_dimer.pdb (auto-repressed)

Heterodimer with NR2F2: NR2F1_act_NR2F2.pdb (active), NR2F1_rep_NR2F2.pdb (auto-repressed)

Heterodimer with RXRa: NR2F1_act_RXRa.pdb (active), NR2F1_rep_RXRa.pdb (auto-repressed)

Heterodimer with CRABP2: NR2F1_act_CRABP2_apo.pdb (apo), NR2F1_act_CRABP2_holo.pdb (holo)