Fluorine in PDB 6hmr: Crystal Structure of Human Casein Kinase I Delta in Complex with A Photoswitchable 2-Azothiazole-Based Inhibitor (Compound 2)

All present enzymatic activity of Crystal Structure of Human Casein Kinase I Delta in Complex with A Photoswitchable 2-Azothiazole-Based Inhibitor (Compound 2):
2.7.11.1; 2.7.11.26;

The structure of Crystal Structure of Human Casein Kinase I Delta in Complex with A Photoswitchable 2-Azothiazole-Based Inhibitor (Compound 2), PDB code: 6hmr was solved by C.Pichlo, M.Schehr, J.Charl, E.Brunstein, C.Peifer, U.Baumann, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	46.38 / 1.78
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	48.880, 74.036, 89.485, 90.00, 102.82, 90.00
R / Rfree (%)	17.5 / 19.9

The binding sites of Fluorine atom in the Crystal Structure of Human Casein Kinase I Delta in Complex with A Photoswitchable 2-Azothiazole-Based Inhibitor (Compound 2) (pdb code 6hmr). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Crystal Structure of Human Casein Kinase I Delta in Complex with A Photoswitchable 2-Azothiazole-Based Inhibitor (Compound 2), PDB code: 6hmr:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of Human Casein Kinase I Delta in Complex with A Photoswitchable 2-Azothiazole-Based Inhibitor (Compound 2)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of Human Casein Kinase I Delta in Complex with A Photoswitchable 2-Azothiazole-Based Inhibitor (Compound 2) within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:28.2 occ:1.00 F38 A:GE5301 0.0 28.2 1.0 C37 A:GE5301 1.4 23.6 1.0 C39 A:GE5301 2.4 22.5 1.0 C36 A:GE5301 2.4 23.0 1.0 HE3 A:MET80 2.4 39.8 1.0 H391 A:GE5301 2.5 27.0 1.0 H361 A:GE5301 2.6 27.6 1.0 HB2 A:MET82 2.7 28.8 1.0 HG2 A:MET80 2.8 39.3 1.0 HE3 A:MET82 3.0 33.7 1.0 HB3 A:MET80 3.1 33.5 1.0 HE2 A:MET80 3.2 39.8 1.0 CE A:MET80 3.2 33.1 1.0 O A:MET80 3.3 23.2 1.0 HB3 A:LYS38 3.4 28.4 1.0 HB2 A:LYS38 3.4 28.4 1.0 HB3 A:MET82 3.5 28.8 1.0 CB A:MET82 3.5 24.0 1.0 CG A:MET80 3.6 32.7 1.0 C40 A:GE5301 3.6 22.5 1.0 C35 A:GE5301 3.6 21.5 1.0 HD12 A:ILE68 3.7 40.6 1.0 H A:LYS38 3.7 29.3 1.0 C A:MET80 3.7 24.0 1.0 CB A:MET80 3.7 27.9 1.0 CB A:LYS38 3.9 23.7 1.0 CE A:MET82 3.9 28.0 1.0 HE1 A:MET80 4.0 39.8 1.0 N A:MET82 4.0 22.6 1.0 H A:MET82 4.0 26.9 1.0 C34 A:GE5301 4.1 24.2 1.0 SD A:MET80 4.2 36.0 1.0 C A:VAL81 4.2 22.5 1.0 N A:LYS38 4.2 24.4 1.0 HA A:VAL81 4.2 28.1 1.0 N A:VAL81 4.2 25.8 1.0 HE1 A:MET82 4.3 33.7 1.0 CD1 A:ILE68 4.3 33.8 1.0 HD11 A:ILE68 4.3 40.6 1.0 CA A:MET82 4.3 24.8 1.0 CA A:MET80 4.4 23.8 1.0 HD13 A:ILE68 4.4 40.6 1.0 H401 A:GE5301 4.4 27.0 1.0 HG3 A:MET80 4.4 39.3 1.0 H351 A:GE5301 4.4 25.8 1.0 O A:ALA36 4.4 24.1 1.0 HA A:ILE37 4.4 27.5 1.0 HE2 A:MET82 4.5 33.7 1.0 CA A:VAL81 4.5 23.4 1.0 HD2 A:LYS38 4.5 35.1 1.0 HB2 A:MET80 4.5 33.5 1.0 HD3 A:LYS38 4.6 35.1 1.0 CG A:MET82 4.6 27.5 1.0 HA A:MET82 4.6 29.7 1.0 SD A:MET82 4.7 30.0 1.0 CA A:LYS38 4.7 23.1 1.0 O A:VAL81 4.7 26.6 1.0 H A:VAL81 4.8 31.0 1.0 CD A:LYS38 4.9 29.2 1.0 HG3 A:MET82 4.9 33.1 1.0 HG23 A:ILE68 4.9 38.9 1.0 C A:ILE37 4.9 25.7 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of Human Casein Kinase I Delta in Complex with A Photoswitchable 2-Azothiazole-Based Inhibitor (Compound 2)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of Human Casein Kinase I Delta in Complex with A Photoswitchable 2-Azothiazole-Based Inhibitor (Compound 2) within 5.0Å range: probe atom residue distance (Å) B Occ B:F301 b:34.3 occ:1.00 F38 B:GE5301 0.0 34.3 1.0 C37 B:GE5301 1.4 33.6 0.9 C39 B:GE5301 2.4 33.4 1.0 C36 B:GE5301 2.4 33.0 1.0 H391 B:GE5301 2.6 40.1 0.9 HE3 B:MET80 2.6 45.7 1.0 H361 B:GE5301 2.6 39.6 1.0 HB2 B:MET82 2.8 41.0 1.0 HG2 B:MET80 3.0 46.8 1.0 HB2 B:LYS38 3.0 39.5 1.0 HB3 B:MET80 3.1 47.7 1.0 HB3 B:LYS38 3.1 39.5 1.0 HE3 B:MET82 3.2 40.6 1.0 O B:MET80 3.2 38.2 1.0 HE2 B:MET80 3.2 45.7 1.0 CE B:MET80 3.3 38.0 1.0 H B:LYS38 3.4 36.0 1.0 CB B:LYS38 3.5 32.9 1.0 HB3 B:MET82 3.5 41.0 1.0 CB B:MET82 3.5 34.3 1.0 HD12 B:ILE68 3.6 0.7 1.0 C B:MET80 3.6 38.8 1.0 C40 B:GE5301 3.7 34.9 1.0 C35 B:GE5301 3.7 33.8 0.6 CG B:MET80 3.7 39.1 1.0 CB B:MET80 3.7 39.9 1.0 N B:LYS38 3.9 30.0 1.0 N B:MET82 3.9 36.4 1.0 H B:MET82 4.0 43.5 1.0 HE1 B:MET80 4.0 45.7 1.0 CE B:MET82 4.2 33.8 1.0 HA B:VAL81 4.2 46.7 1.0 C34 B:GE5301 4.2 35.3 0.9 C B:VAL81 4.2 37.4 1.0 HD2 B:LYS38 4.2 44.0 1.0 N B:VAL81 4.2 38.9 1.0 HG13 B:ILE68 4.2 0.8 1.0 SD B:MET80 4.3 39.5 1.0 HA B:ILE37 4.3 34.6 1.0 HD3 B:LYS38 4.3 44.0 1.0 CA B:MET82 4.3 35.7 1.0 CA B:LYS38 4.3 31.6 1.0 CA B:MET80 4.3 40.3 1.0 CD1 B:ILE68 4.4 0.9 1.0 H401 B:GE5301 4.4 41.9 0.8 H351 B:GE5301 4.4 40.5 1.0 CA B:VAL81 4.4 38.9 1.0 HD13 B:ILE68 4.4 0.7 1.0 O B:ALA36 4.5 29.5 1.0 HG3 B:MET80 4.5 46.8 1.0 HB2 B:MET80 4.6 47.7 1.0 CD B:LYS38 4.6 36.6 1.0 HE1 B:MET82 4.6 40.6 1.0 C B:ILE37 4.6 29.8 1.0 HA B:MET82 4.6 42.6 1.0 CG B:LYS38 4.7 37.8 1.0 CG B:MET82 4.7 33.9 1.0 HE2 B:MET82 4.7 40.6 1.0 O B:VAL81 4.7 38.1 1.0 CG1 B:ILE68 4.7 0.1 1.0 H B:VAL81 4.8 46.4 1.0 SD B:MET82 4.8 36.6 1.0 HD11 B:LEU49 4.8 35.9 1.0 CA B:ILE37 4.9 28.8 1.0 C B:ALA36 4.9 26.8 1.0 HA B:LYS38 4.9 38.0 1.0 HG12 B:ILE68 4.9 0.8 1.0 H B:MET80 5.0 49.8 1.0 HG3 B:MET82 5.0 40.7 1.0

M.Schehr, C.Ianes, J.Weisner, L.Heintze, M.P.Muller, C.Pichlo, J.Charl, E.Brunstein, J.Ewert, M.Lehr, U.Baumann, D.Rauh, U.Knippschild, C.Peifer, R.Herges. 2-Azo-, 2-Diazocine-Thiazols and 2-Azo-Imidazoles As Photoswitchable Kinase Inhibitors: Limitations and Pitfalls of the Photoswitchable Inhibitor Approach. Photochem. Photobiol. Sci. V. 18 1398 2019.
ISSN: ISSN 1474-9092
PubMed: 30924488
DOI: 10.1039/C9PP00010K