Chlorine in PDB 5a4q: DYRK1A in Complex with Chloro Benzothiazole Fragment

All present enzymatic activity of DYRK1A in Complex with Chloro Benzothiazole Fragment:
2.7.12.1;

The structure of DYRK1A in Complex with Chloro Benzothiazole Fragment, PDB code: 5a4q was solved by U.Rothweiler, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.45 / 2.37
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	88.039, 88.938, 229.759, 90.00, 90.00, 90.00
R / Rfree (%)	20.7 / 24.3

The binding sites of Chlorine atom in the DYRK1A in Complex with Chloro Benzothiazole Fragment (pdb code 5a4q). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the DYRK1A in Complex with Chloro Benzothiazole Fragment, PDB code: 5a4q:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the DYRK1A in Complex with Chloro Benzothiazole Fragment


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of DYRK1A in Complex with Chloro Benzothiazole Fragment within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1482 b:38.0 occ:1.00 CLAC A:Y3L1482 0.0 38.0 1.0 CAK A:Y3L1482 1.7 36.6 1.0 CAF A:Y3L1482 2.7 34.4 1.0 CAD A:Y3L1482 2.7 32.4 1.0 CD2 A:PHE238 3.7 28.3 1.0 CE2 A:PHE238 3.8 28.0 1.0 CAN A:Y3L1482 4.0 32.1 1.0 CAE A:Y3L1482 4.0 32.7 1.0 CG A:PHE238 4.3 28.4 1.0 CAM A:Y3L1482 4.5 32.8 1.0 CZ A:PHE238 4.5 27.8 1.0 CD A:LYS188 4.5 28.7 1.0 CB A:VAL306 4.6 26.4 1.0 CG2 A:VAL173 4.7 32.5 1.0 CG1 A:VAL306 4.8 25.1 1.0 CG1 A:VAL173 4.9 31.2 1.0 CB A:LYS188 4.9 29.3 1.0 CB A:PHE238 4.9 28.6 1.0 CD1 A:PHE238 4.9 27.6 1.0

Chlorine binding site 2 out of 4 in the DYRK1A in Complex with Chloro Benzothiazole Fragment


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of DYRK1A in Complex with Chloro Benzothiazole Fragment within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1482 b:50.1 occ:1.00 CLAC B:Y3L1482 0.0 50.1 1.0 CAK B:Y3L1482 1.8 41.4 1.0 CAF B:Y3L1482 2.7 40.8 1.0 CAD B:Y3L1482 2.8 39.0 1.0 O B:HOH2022 3.5 43.4 1.0 CD2 B:PHE238 3.7 30.7 1.0 CE2 B:PHE238 3.9 31.6 1.0 CAN B:Y3L1482 4.0 42.3 1.0 CAE B:Y3L1482 4.1 38.7 1.0 CG B:PHE238 4.2 32.8 1.0 CAM B:Y3L1482 4.6 39.7 1.0 CZ B:PHE238 4.6 31.6 1.0 CB B:VAL306 4.6 31.4 1.0 CD B:LYS188 4.6 28.7 1.0 CG1 B:VAL306 4.8 31.9 1.0 CB B:PHE238 4.8 33.7 1.0 CD1 B:PHE238 4.9 32.5 1.0 CG1 B:VAL173 5.0 32.2 1.0 CG2 B:VAL173 5.0 31.6 1.0 CB B:LYS188 5.0 29.7 1.0

Chlorine binding site 3 out of 4 in the DYRK1A in Complex with Chloro Benzothiazole Fragment


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of DYRK1A in Complex with Chloro Benzothiazole Fragment within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl1481 b:41.2 occ:1.00 CLAC C:Y3L1481 0.0 41.2 1.0 CAK C:Y3L1481 1.8 37.6 1.0 CAF C:Y3L1481 2.7 35.8 1.0 CAD C:Y3L1481 2.8 35.3 1.0 O C:HOH2021 3.4 41.8 1.0 O C:HOH2012 3.5 38.8 1.0 CE2 C:PHE238 3.7 27.9 1.0 CD2 C:PHE238 3.8 28.4 1.0 CAN C:Y3L1481 4.0 38.1 1.0 O C:HOH2020 4.0 43.8 1.0 CAE C:Y3L1481 4.1 34.5 1.0 CG2 C:VAL306 4.1 32.9 1.0 CZ C:PHE238 4.2 28.4 1.0 CG1 C:VAL306 4.2 32.6 1.0 CG C:PHE238 4.2 28.3 1.0 CD C:LYS188 4.4 29.2 1.0 CAM C:Y3L1481 4.5 37.6 1.0 CE1 C:PHE238 4.6 27.9 1.0 CD1 C:PHE238 4.6 27.5 1.0 CB C:VAL306 4.8 32.6 1.0 CG2 C:VAL173 4.9 31.9 1.0 CB C:PHE238 4.9 29.5 1.0 CB C:LYS188 5.0 26.9 1.0

Chlorine binding site 4 out of 4 in the DYRK1A in Complex with Chloro Benzothiazole Fragment


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of DYRK1A in Complex with Chloro Benzothiazole Fragment within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl1481 b:48.1 occ:1.00 CLAC D:Y3L1481 0.0 48.1 1.0 CAK D:Y3L1481 1.8 48.6 1.0 CAF D:Y3L1481 2.8 48.1 1.0 CAD D:Y3L1481 2.8 43.9 1.0 O D:HOH2017 3.3 44.2 1.0 CD2 D:PHE238 3.7 32.6 1.0 CE2 D:PHE238 3.8 32.7 1.0 CAN D:Y3L1481 4.0 48.2 1.0 CAE D:Y3L1481 4.1 43.1 1.0 CG D:PHE238 4.2 32.4 1.0 CZ D:PHE238 4.4 31.4 1.0 CD D:LYS188 4.4 34.2 1.0 CB D:VAL306 4.6 32.6 1.0 CAM D:Y3L1481 4.6 46.9 1.0 CD1 D:PHE238 4.7 32.5 1.0 CE1 D:PHE238 4.8 31.5 1.0 CB D:PHE238 4.8 34.5 1.0 CG1 D:VAL306 4.9 34.4 1.0

U.Rothweiler, W.Stensen, B.O.Brandsdal, J.Isaksson, F.A.Leeson, R.A.Eugh, J.S.Mjoen Svendsen. Probing the Atp-Binding Pocket of Protein Kinase DYRK1A with Benzothiazole Fragment Molecules J.Med.Chem. V. 59 9814 2016.
ISSN: ISSN 0022-2623
PubMed: 27736065
DOI: 10.1021/ACS.JMEDCHEM.6B01086