Chlorine in PDB 7akl: Structure of DYRK1A in Complex with Compound 50

All present enzymatic activity of Structure of DYRK1A in Complex with Compound 50:
2.7.12.1;

The structure of Structure of DYRK1A in Complex with Compound 50, PDB code: 7akl 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 / 2.00
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	81.888, 81.888, 124.084, 90, 90, 90
R / Rfree (%)	16.7 / 21

The binding sites of Chlorine atom in the Structure of DYRK1A in Complex with Compound 50 (pdb code 7akl). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Structure of DYRK1A in Complex with Compound 50, PDB code: 7akl:

Chlorine binding site 1 out of 1 in the Structure of DYRK1A in Complex with Compound 50


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of DYRK1A in Complex with Compound 50 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl502 b:36.4 occ:1.00 N A:HIS424 3.2 31.3 1.0 ND1 A:HIS424 3.5 54.2 1.0 O A:HOH752 3.6 30.6 1.0 N A:LEU423 3.6 25.5 1.0 CB A:HIS424 3.7 38.8 1.0 CE A:LYS453 3.8 38.8 1.0 CD A:LYS453 3.9 33.1 1.0 CB A:LEU423 4.0 25.9 1.0 CA A:HIS424 4.0 31.1 1.0 CG A:HIS424 4.0 47.8 1.0 C A:LEU423 4.1 28.5 1.0 CB A:LYS422 4.1 35.6 1.0 CA A:LEU423 4.1 26.2 1.0 C A:LYS422 4.2 27.8 1.0 CE A:LYS422 4.2 45.9 1.0 O A:HOH818 4.3 42.2 1.0 CD1 A:LEU457 4.3 30.3 1.0 NZ A:LYS453 4.3 39.3 1.0 CA A:LYS422 4.4 29.9 1.0 CG A:LYS453 4.6 30.6 1.0 CE1 A:HIS424 4.6 53.9 1.0 CG A:LYS422 5.0 40.0 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