Fluorine in PDB 8t2h: DYRK1A Complex with DYR530

All present enzymatic activity of DYRK1A Complex with DYR530:
2.7.11.23; 2.7.12.1;

The structure of DYRK1A Complex with DYR530, PDB code: 8t2h was solved by W.R.Montfort, L.E.Basantes, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	24.88 / 1.85
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	63.472, 83.213, 146.675, 90, 90, 90
R / Rfree (%)	16.3 / 21.3

The binding sites of Fluorine atom in the DYRK1A Complex with DYR530 (pdb code 8t2h). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the DYRK1A Complex with DYR530, PDB code: 8t2h:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the DYRK1A Complex with DYR530


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of DYRK1A Complex with DYR530 within 5.0Å range: probe atom residue distance (Å) B Occ A:F500 b:16.3 occ:1.00 F1 A:XIR500 0.0 16.3 1.0 C22 A:XIR500 1.4 14.8 1.0 C23 A:XIR500 2.3 13.3 1.0 C16 A:XIR500 2.4 15.2 1.0 N6 A:XIR500 2.8 17.9 1.0 C17 A:XIR500 2.9 18.6 1.0 CA A:GLY166 3.2 21.0 1.0 N A:GLY166 3.3 21.5 1.0 C A:GLY166 3.4 21.4 1.0 O A:GLY166 3.4 21.7 1.0 CG2 A:VAL173 3.5 14.8 1.0 C13 A:XIR500 3.6 12.3 1.0 CB A:VAL173 3.6 14.5 1.0 C15 A:XIR500 3.6 14.0 1.0 C21 A:XIR500 4.1 19.7 1.0 O A:HOH775 4.1 29.5 1.0 C14 A:XIR500 4.1 12.4 1.0 CG2 A:ILE165 4.1 17.7 1.0 C A:ILE165 4.1 20.6 1.0 N A:LYS167 4.2 22.2 1.0 O A:HOH744 4.2 25.4 1.0 C18 A:XIR500 4.3 20.1 1.0 CB A:ILE165 4.3 18.1 1.0 CG1 A:VAL173 4.5 13.8 1.0 N A:VAL173 4.5 15.4 1.0 CA A:VAL173 4.6 14.5 1.0 O A:ILE165 4.7 22.3 1.0 O A:VAL173 4.7 15.2 1.0 N5 A:XIR500 4.7 10.6 1.0 O A:LYS167 4.8 21.5 1.0 N7 A:XIR500 4.9 21.1 1.0 CA A:ILE165 4.9 19.3 1.0

Fluorine binding site 2 out of 2 in the DYRK1A Complex with DYR530


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of DYRK1A Complex with DYR530 within 5.0Å range: probe atom residue distance (Å) B Occ B:F500 b:16.6 occ:1.00 F1 B:XIR500 0.0 16.6 1.0 C22 B:XIR500 1.4 15.8 1.0 C23 B:XIR500 2.3 14.8 1.0 C16 B:XIR500 2.4 16.8 1.0 C17 B:XIR500 2.7 24.9 1.0 N6 B:XIR500 2.8 21.1 1.0 CA B:GLY166 3.4 17.1 1.0 O B:GLY166 3.5 15.9 1.0 CG2 B:VAL173 3.5 12.3 1.0 C B:GLY166 3.5 17.8 1.0 C13 B:XIR500 3.6 14.1 1.0 CB B:VAL173 3.6 12.7 1.0 N B:GLY166 3.6 17.4 1.0 C15 B:XIR500 3.6 16.4 1.0 C2 B:GOL501 3.7 35.8 1.0 CG2 B:ILE165 4.0 17.9 1.0 C14 B:XIR500 4.1 14.5 1.0 O2 B:GOL501 4.1 36.1 1.0 C21 B:XIR500 4.1 23.3 1.0 C1 B:GOL501 4.2 36.6 1.0 C B:ILE165 4.2 17.1 1.0 C18 B:XIR500 4.2 26.3 1.0 N B:LYS167 4.3 18.8 1.0 CB B:ILE165 4.3 16.9 1.0 O1 B:GOL501 4.3 43.9 1.0 N B:VAL173 4.5 13.3 1.0 CA B:VAL173 4.6 12.3 1.0 CG1 B:VAL173 4.6 13.4 1.0 O B:VAL173 4.6 11.8 1.0 O B:ILE165 4.6 16.6 1.0 C3 B:GOL501 4.7 33.6 1.0 N5 B:XIR500 4.7 13.5 1.0 O B:LYS167 4.8 20.7 1.0 N7 B:XIR500 4.9 27.2 1.0 CA B:ILE165 4.9 16.9 1.0 C B:LYS167 5.0 20.5 1.0 N4 B:XIR500 5.0 11.3 1.0

W.R.Montfort, L.E.Basantes. Discovery of DYR684, A Potent, Selective, Metabolically Stable, DYRK1A/B Protac Utilizing A Novel Cereblon Molecular Glue To Be Published.