Bromine in PDB 7ake: Structure of DYRK1A in Complex with Compound 58

All present enzymatic activity of Structure of DYRK1A in Complex with Compound 58:
2.7.12.1;

The structure of Structure of DYRK1A in Complex with Compound 58, PDB code: 7ake was solved by P.Dokurno, A.E.Surgenor, A.Kotschy, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	25.00 / 2.30
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	58.25, 84.95, 84.91, 90, 107.66, 90
R / Rfree (%)	22.8 / 28.4

The structure of Structure of DYRK1A in Complex with Compound 58 also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Bromine atom in the Structure of DYRK1A in Complex with Compound 58 (pdb code 7ake). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 2 binding sites of Bromine where determined in the Structure of DYRK1A in Complex with Compound 58, PDB code: 7ake:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in the Structure of DYRK1A in Complex with Compound 58


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Structure of DYRK1A in Complex with Compound 58 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br501 b:68.4 occ:0.75 BR1 A:RK8501 0.0 68.4 0.8 C20 A:RK8501 1.9 52.9 1.0 N7 A:RK8501 2.7 49.3 1.0 C19 A:RK8501 2.9 52.1 1.0 O A:LYS167 3.1 45.2 1.0 O A:HOH681 3.4 32.3 1.0 N A:LYS167 3.5 44.7 1.0 C A:LYS167 3.6 42.7 1.0 CZ A:PHE170 3.7 33.7 1.0 C16 A:RK8501 4.0 44.2 1.0 C A:GLY166 4.0 40.4 1.0 CG2 A:VAL173 4.1 25.6 1.0 CA A:LYS167 4.1 43.9 1.0 C18 A:RK8501 4.1 50.4 1.0 CA A:GLY166 4.1 38.2 1.0 N A:GLY168 4.2 42.5 1.0 CE2 A:PHE170 4.2 34.4 1.0 N4 A:RK8501 4.6 25.9 1.0 C17 A:RK8501 4.6 47.4 1.0 CA A:GLY168 4.6 42.1 1.0 O A:HOH704 4.7 30.6 1.0 O1 A:RK8501 4.8 45.7 1.0 O A:GLY166 4.9 39.8 1.0 CE1 A:PHE170 4.9 30.4 1.0 CB A:VAL173 5.0 25.3 1.0

Bromine binding site 2 out of 2 in the Structure of DYRK1A in Complex with Compound 58


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Structure of DYRK1A in Complex with Compound 58 within 5.0Å range: probe atom residue distance (Å) B Occ B:Br501 b:63.2 occ:0.75 BR1 B:RK8501 0.0 63.2 0.8 C20 B:RK8501 1.9 46.0 1.0 N7 B:RK8501 2.8 38.2 1.0 C19 B:RK8501 2.8 44.8 1.0 O B:HOH704 3.2 36.9 1.0 O B:LYS167 3.4 41.4 1.0 N B:LYS167 3.5 36.2 1.0 CA B:GLY166 3.7 36.0 1.0 C B:GLY166 3.7 35.1 1.0 CZ B:PHE170 3.8 33.2 1.0 C B:LYS167 3.8 36.1 1.0 CG2 B:VAL173 3.9 28.1 1.0 C16 B:RK8501 4.0 36.3 1.0 C18 B:RK8501 4.1 43.9 1.0 CA B:LYS167 4.2 36.7 1.0 CE1 B:PHE170 4.2 33.6 1.0 N B:GLY168 4.5 38.2 1.0 O B:GLY166 4.5 32.8 1.0 C17 B:RK8501 4.6 38.1 1.0 N4 B:RK8501 4.6 25.6 1.0 CB B:VAL173 4.9 28.6 1.0 O B:HOH650 4.9 34.5 1.0 CE2 B:PHE170 4.9 33.2 1.0 CA B:GLY168 5.0 39.7 1.0

C.Weber, M.Sipos, A.Paczal, B.Balint, V.Kun, N.Foloppe, P.Dokurno, A.J.Massey, D.L.Walmsley, R.E.Hubbard, J.Murray, K.Benwell, T.Edmonds, D.Demarles, A.Bruno, M.Burbridge, F.Cruzalegui, A.Kotschy. Structure-Guided Discovery of Potent and Selective DYRK1A Inhibitors. J.Med.Chem. 2021.
ISSN: ISSN 0022-2623
PubMed: 33975430
DOI: 10.1021/ACS.JMEDCHEM.1C00023