Fluorine in PDB 6f26: Crystal Structure of Human Casein Kinase I Delta in Complex with Compound 31B

All present enzymatic activity of Crystal Structure of Human Casein Kinase I Delta in Complex with Compound 31B:
2.7.11.1; 2.7.11.26;

The structure of Crystal Structure of Human Casein Kinase I Delta in Complex with Compound 31B, PDB code: 6f26 was solved by C.Pichlo, E.Brunstein, U.Baumann, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	47.65 / 1.83
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	56.075, 72.956, 90.015, 90.00, 90.15, 90.00
R / Rfree (%)	19 / 20.9

The binding sites of Fluorine atom in the Crystal Structure of Human Casein Kinase I Delta in Complex with Compound 31B (pdb code 6f26). 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 Compound 31B, PDB code: 6f26:
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 Compound 31B


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 Compound 31B within 5.0Å range: probe atom residue distance (Å) B Occ A:F314 b:30.0 occ:1.00 F33 A:C9Z314 0.0 30.0 1.0 C32 A:C9Z314 1.3 30.0 1.0 C34 A:C9Z314 2.3 30.0 1.0 C31 A:C9Z314 2.3 30.0 1.0 HG2 A:MET80 2.5 49.4 1.0 H341 A:C9Z314 2.5 30.0 1.0 H311 A:C9Z314 2.5 30.0 1.0 HB2 A:MET82 2.6 28.6 1.0 HB3 A:MET80 3.0 43.2 1.0 CG A:MET80 3.1 41.1 1.0 HB3 A:MET82 3.3 28.6 1.0 O A:MET80 3.3 31.1 1.0 CB A:MET82 3.4 23.9 1.0 HE3 A:MET82 3.4 35.7 1.0 C A:MET80 3.5 30.8 1.0 HB3 A:LYS38 3.5 47.9 1.0 CB A:MET80 3.5 36.0 1.0 SD A:MET80 3.5 48.3 1.0 C35 A:C9Z314 3.5 30.0 1.0 N A:MET82 3.5 22.9 1.0 H A:MET82 3.6 27.4 1.0 C30 A:C9Z314 3.6 30.0 1.0 HB2 A:LYS38 3.7 47.9 1.0 HD12 A:ILE68 3.7 42.6 1.0 H A:LYS38 3.7 39.6 1.0 C A:VAL81 3.8 26.6 1.0 N A:VAL81 3.8 28.9 1.0 HA A:VAL81 3.8 33.7 1.0 HG3 A:MET80 4.0 49.4 1.0 C29 A:C9Z314 4.0 30.0 1.0 CA A:VAL81 4.0 28.1 1.0 CA A:MET82 4.0 23.1 1.0 CB A:LYS38 4.1 39.9 1.0 CA A:MET80 4.1 33.0 1.0 O A:ALA36 4.1 24.7 1.0 H A:VAL81 4.2 34.7 1.0 H351 A:C9Z314 4.3 30.0 1.0 H301 A:C9Z314 4.3 30.0 1.0 N A:LYS38 4.3 33.0 1.0 CE A:MET82 4.3 29.8 1.0 O A:VAL81 4.4 27.8 1.0 HB2 A:MET80 4.4 43.2 1.0 HA A:MET82 4.4 27.7 1.0 HA A:ILE37 4.4 36.6 1.0 CD1 A:ILE68 4.5 35.5 1.0 CG A:MET82 4.6 22.7 1.0 HD3 A:LYS38 4.6 63.6 1.0 HD11 A:ILE68 4.6 42.6 1.0 HD13 A:ILE68 4.7 42.6 1.0 HG23 A:ILE68 4.7 40.5 1.0 HA A:MET80 4.7 39.6 1.0 HE1 A:MET82 4.8 35.7 1.0 SD A:MET82 4.8 26.8 1.0 CA A:LYS38 4.8 38.4 1.0 HG3 A:MET82 4.9 27.3 1.0 HE2 A:MET82 4.9 35.7 1.0 H A:MET80 4.9 41.5 1.0 C A:ALA36 4.9 24.9 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of Human Casein Kinase I Delta in Complex with Compound 31B


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 Compound 31B within 5.0Å range: probe atom residue distance (Å) B Occ B:F307 b:30.0 occ:1.00 F33 B:C9Z307 0.0 30.0 1.0 C32 B:C9Z307 1.3 30.0 1.0 C34 B:C9Z307 2.3 30.0 1.0 C31 B:C9Z307 2.3 30.0 1.0 H341 B:C9Z307 2.5 30.0 1.0 H311 B:C9Z307 2.5 30.0 1.0 HG2 B:MET80 2.6 50.5 1.0 HB2 B:MET82 2.7 25.1 1.0 HB3 B:MET80 2.8 43.3 1.0 CG B:MET80 3.2 42.1 1.0 O B:MET80 3.2 28.2 1.0 HB3 B:MET82 3.4 25.1 1.0 HE3 B:MET82 3.4 29.3 1.0 C B:MET80 3.4 27.9 1.0 CB B:MET80 3.4 36.1 1.0 CB B:MET82 3.4 20.9 1.0 C35 B:C9Z307 3.5 30.0 1.0 C30 B:C9Z307 3.5 30.0 1.0 SD B:MET80 3.5 47.0 1.0 HB3 B:LYS38 3.6 43.2 1.0 N B:MET82 3.6 22.2 1.0 H B:MET82 3.7 26.7 1.0 HD12 B:ILE68 3.7 44.6 1.0 H B:LYS38 3.8 37.9 1.0 N B:VAL81 3.8 26.3 1.0 C B:VAL81 3.8 25.6 1.0 HA B:VAL81 3.8 30.7 1.0 HB2 B:LYS38 3.9 43.2 1.0 C29 B:C9Z307 4.0 30.0 1.0 CA B:MET80 4.0 31.4 1.0 CA B:VAL81 4.1 25.6 1.0 HG3 B:MET80 4.1 50.5 1.0 CA B:MET82 4.1 20.4 1.0 CB B:LYS38 4.2 36.0 1.0 H B:VAL81 4.2 31.6 1.0 HB2 B:MET80 4.3 43.3 1.0 H351 B:C9Z307 4.3 30.0 1.0 H301 B:C9Z307 4.3 30.0 1.0 O B:ALA36 4.3 21.0 1.0 HE3 B:MET80 4.3 58.0 1.0 CE B:MET82 4.3 24.4 1.0 HE2 B:LYS38 4.3 69.7 1.0 O B:VAL81 4.4 26.1 1.0 N B:LYS38 4.4 31.5 1.0 CD1 B:ILE68 4.4 37.2 1.0 HA B:MET82 4.4 24.5 1.0 HA B:ILE37 4.5 30.8 1.0 HD11 B:ILE68 4.5 44.6 1.0 CE B:MET80 4.6 48.4 1.0 CG B:MET82 4.6 22.4 1.0 HG23 B:ILE68 4.6 45.7 1.0 HD13 B:ILE68 4.6 44.6 1.0 HA B:MET80 4.7 37.7 1.0 HE1 B:MET82 4.7 29.3 1.0 H B:MET80 4.8 39.0 1.0 SD B:MET82 4.8 26.7 1.0 HE2 B:MET82 4.9 29.3 1.0 CA B:LYS38 4.9 37.3 1.0 HG3 B:MET82 4.9 26.8 1.0 N B:MET80 5.0 32.5 1.0

A.Luxenburger, D.Schmidt, C.Ianes, C.Pichlo, M.Kruger, T.Von Drathen, E.Brunstein, G.J.Gainsford, U.Baumann, U.Knippschild, C.Peifer. Design, Synthesis and Biological Evaluation of Isoxazole-Based CK1 Inhibitors Modified with Chiral Pyrrolidine Scaffolds. Molecules V. 24 2019.
ISSN: ESSN 1420-3049
PubMed: 30832206
DOI: 10.3390/MOLECULES24050873