Fluorine in PDB 5a4l: DYRK1A in Complex with Fluoro Benzothiazole Fragment

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

The structure of DYRK1A in Complex with Fluoro Benzothiazole Fragment, PDB code: 5a4l was solved by U.Rothweiler, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.08 / 2.73
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	87.990, 87.470, 228.260, 90.00, 90.00, 90.00
R / Rfree (%)	22.1 / 26.7

The binding sites of Fluorine atom in the DYRK1A in Complex with Fluoro Benzothiazole Fragment (pdb code 5a4l). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 5 binding sites of Fluorine where determined in the DYRK1A in Complex with Fluoro Benzothiazole Fragment, PDB code: 5a4l:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5;

Fluorine binding site 1 out of 5 in the DYRK1A in Complex with Fluoro Benzothiazole Fragment


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of DYRK1A in Complex with Fluoro Benzothiazole Fragment within 5.0Å range: probe atom residue distance (Å) B Occ A:F1481 b:9.8 occ:0.50 FAC A:ZC31481 0.0 9.8 0.5 CAL A:ZC31481 1.0 10.4 0.5 NAG A:ZC31481 1.1 10.3 0.5 CAK A:ZC31481 1.4 9.9 0.5 NAH A:ZC31481 1.4 10.3 0.5 CAA A:ZC31481 1.5 10.4 0.5 CAJ A:ZC31481 1.7 10.4 0.5 CAM A:ZC31481 2.4 10.4 0.5 CAD A:ZC31481 2.4 9.9 0.5 CAF A:ZC31481 2.4 9.9 0.5 SAI A:ZC31481 2.6 10.4 0.5 OAB A:ZC31481 2.9 10.4 0.5 CAN A:ZC31481 3.0 10.4 0.5 CAF A:ZC31481 3.5 10.5 0.5 O A:HOH2023 3.5 6.0 1.0 CD2 A:LEU294 3.6 3.3 1.0 CAM A:ZC31481 3.7 9.9 0.5 CAE A:ZC31481 3.7 9.8 0.5 CD1 A:ILE165 3.7 15.1 1.0 O A:LEU241 4.0 5.8 1.0 CAN A:ZC31481 4.1 9.9 0.5 CAE A:ZC31481 4.3 10.5 0.5 O A:SER242 4.6 5.8 1.0 C A:LEU241 4.6 5.7 1.0 CE A:MET240 4.7 5.4 1.0 CG1 A:ILE165 4.7 15.2 1.0 CAK A:ZC31481 4.7 10.5 0.5 N A:LEU241 4.8 5.6 1.0 CB A:LEU241 4.8 5.6 1.0 NAG A:ZC31481 4.8 9.8 0.5 CG A:LEU294 5.0 3.3 1.0

Fluorine binding site 2 out of 5 in the DYRK1A in Complex with Fluoro Benzothiazole Fragment


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of DYRK1A in Complex with Fluoro Benzothiazole Fragment within 5.0Å range: probe atom residue distance (Å) B Occ A:F1481 b:10.5 occ:0.50 FAC A:ZC31481 0.0 10.5 0.5 CAL A:ZC31481 0.8 9.8 0.5 NAG A:ZC31481 1.1 9.8 0.5 NAH A:ZC31481 1.4 9.7 0.5 CAK A:ZC31481 1.4 10.5 0.5 CAJ A:ZC31481 1.8 9.7 0.5 CAA A:ZC31481 1.9 9.7 0.5 CAM A:ZC31481 2.3 9.9 0.5 SAI A:ZC31481 2.3 9.8 0.5 CAD A:ZC31481 2.4 10.5 0.5 CAF A:ZC31481 2.4 10.5 0.5 CAN A:ZC31481 2.8 9.9 0.5 OAB A:ZC31481 3.0 9.6 0.5 CAF A:ZC31481 3.5 9.9 0.5 CAM A:ZC31481 3.6 10.4 0.5 CAE A:ZC31481 3.7 10.5 0.5 CAN A:ZC31481 4.1 10.4 0.5 CAE A:ZC31481 4.2 9.8 0.5 CB A:VAL306 4.2 5.6 1.0 CG2 A:VAL306 4.3 5.6 1.0 CG2 A:VAL173 4.4 14.1 1.0 CAK A:ZC31481 4.7 9.9 0.5 CG1 A:VAL306 4.7 5.6 1.0 N A:ASP307 4.8 6.0 1.0 NAG A:ZC31481 4.8 10.3 0.5 CAD A:ZC31481 4.9 9.9 0.5

Fluorine binding site 3 out of 5 in the DYRK1A in Complex with Fluoro Benzothiazole Fragment


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of DYRK1A in Complex with Fluoro Benzothiazole Fragment within 5.0Å range: probe atom residue distance (Å) B Occ B:F1481 b:29.9 occ:1.00 FAC B:ZC31481 0.0 29.9 1.0 CAK B:ZC31481 1.3 29.8 1.0 CAD B:ZC31481 2.3 30.0 1.0 CAF B:ZC31481 2.3 30.1 1.0 N B:LEU241 3.4 21.2 1.0 CAM B:ZC31481 3.6 30.3 1.0 CAE B:ZC31481 3.6 30.1 1.0 CB B:ALA186 3.6 15.7 1.0 CB B:LEU241 3.7 21.7 1.0 O B:LEU241 3.8 22.1 1.0 CA B:LEU241 3.9 21.6 1.0 CAN B:ZC31481 4.0 30.5 1.0 CD2 B:LEU294 4.2 19.9 1.0 C B:LEU241 4.2 22.0 1.0 C B:MET240 4.4 20.9 1.0 SD B:MET240 4.4 21.4 1.0 CG B:LEU241 4.4 21.6 1.0 CA B:MET240 4.4 20.4 1.0 O B:GLU239 4.4 19.0 1.0 CD1 B:LEU241 4.5 21.7 1.0 CE B:MET240 4.5 21.4 1.0 NAG B:ZC31481 4.7 30.4 1.0

Fluorine binding site 4 out of 5 in the DYRK1A in Complex with Fluoro Benzothiazole Fragment


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of DYRK1A in Complex with Fluoro Benzothiazole Fragment within 5.0Å range: probe atom residue distance (Å) B Occ C:F1480 b:21.9 occ:1.00 FAC C:ZC31480 0.0 21.9 1.0 CAK C:ZC31480 1.4 21.5 1.0 CAD C:ZC31480 2.4 21.2 1.0 CAF C:ZC31480 2.4 21.3 1.0 CD2 C:LEU294 3.3 19.8 1.0 O C:LEU241 3.4 17.4 1.0 O C:HOH2033 3.6 6.4 1.0 CD1 C:ILE165 3.6 17.5 1.0 CAM C:ZC31480 3.7 21.3 1.0 CAE C:ZC31480 3.7 21.1 1.0 CAN C:ZC31480 4.1 21.2 1.0 CB C:ALA186 4.2 10.8 1.0 N C:LEU241 4.2 15.8 1.0 C C:LEU241 4.3 17.6 1.0 O C:SER242 4.3 21.1 1.0 CB C:LEU241 4.5 17.0 1.0 CA C:LEU241 4.6 16.8 1.0 SD C:MET240 4.8 13.5 1.0 CG C:LEU294 4.8 19.8 1.0 NAG C:ZC31480 4.9 21.1 1.0 CG1 C:ILE165 4.9 17.6 1.0

Fluorine binding site 5 out of 5 in the DYRK1A in Complex with Fluoro Benzothiazole Fragment


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of DYRK1A in Complex with Fluoro Benzothiazole Fragment within 5.0Å range: probe atom residue distance (Å) B Occ D:F1480 b:16.7 occ:1.00 FAC D:ZC31480 0.0 16.7 1.0 CAK D:ZC31480 1.4 16.8 1.0 CAF D:ZC31480 2.4 16.8 1.0 CAD D:ZC31480 2.4 16.8 1.0 O D:HOH2022 2.6 12.8 1.0 O D:LEU241 3.1 22.6 1.0 CD2 D:LEU294 3.4 20.4 1.0 CAM D:ZC31480 3.7 16.7 1.0 CAE D:ZC31480 3.7 16.7 1.0 C D:LEU241 3.7 22.8 1.0 N D:LEU241 3.7 21.6 1.0 CB D:LEU241 3.9 22.1 1.0 O D:SER242 4.0 25.2 1.0 CA D:LEU241 4.0 22.2 1.0 CAN D:ZC31480 4.1 16.7 1.0 CD1 D:ILE165 4.3 19.9 1.0 CE D:MET240 4.4 20.2 1.0 SD D:MET240 4.5 20.2 1.0 CB D:ALA186 4.7 16.5 1.0 N D:SER242 4.7 23.6 1.0 CG D:LEU241 4.8 21.8 1.0 CG D:LEU294 4.8 20.4 1.0 NAG D:ZC31480 4.8 16.7 1.0 C D:MET240 4.9 20.9 1.0 C D:SER242 4.9 24.9 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