Fluorine in PDB 8izc: Human CK1 Delta Kinase Structure Bound to Inhibitor

All present enzymatic activity of Human CK1 Delta Kinase Structure Bound to Inhibitor:
2.7.11.1; 2.7.11.26;

The structure of Human CK1 Delta Kinase Structure Bound to Inhibitor, PDB code: 8izc was solved by K.Ghosh, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	14.62 / 1.45
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	44.999, 48.95, 82.052, 95.75, 95.25, 106.12
R / Rfree (%)	19.1 / 20.7

The structure of Human CK1 Delta Kinase Structure Bound to Inhibitor also contains other interesting chemical elements:

Chlorine

(Cl)

2 atoms

The binding sites of Fluorine atom in the Human CK1 Delta Kinase Structure Bound to Inhibitor (pdb code 8izc). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Human CK1 Delta Kinase Structure Bound to Inhibitor, PDB code: 8izc:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Human CK1 Delta Kinase Structure Bound to Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Human CK1 Delta Kinase Structure Bound to Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F304 b:24.5 occ:1.00 F A:S93304 0.0 24.5 1.0 C2 A:S93304 1.3 21.5 1.0 C3 A:S93304 2.3 19.8 1.0 C1 A:S93304 2.4 19.9 1.0 H1 A:S93304 2.6 20.0 1.0 CL A:S93304 3.0 21.6 1.0 CE A:MET80 3.0 21.6 1.0 O A:HOH412 3.2 23.7 1.0 C4 A:S93304 3.6 17.9 1.0 C A:S93304 3.6 18.6 1.0 CE A:MET82 3.6 17.1 1.0 CD A:LYS38 3.6 36.6 1.0 CB A:LYS38 3.9 26.1 1.0 O A:HOH517 4.0 24.1 1.0 C5 A:S93304 4.1 17.4 1.0 CG A:LYS38 4.4 30.9 1.0 OH A:TYR56 4.4 18.7 1.0 H2 A:S93304 4.5 18.2 1.0 H A:S93304 4.5 19.0 1.0 CD1 A:ILE23 4.6 28.5 1.0 SD A:MET82 4.6 18.3 1.0 CE A:LYS38 4.7 48.2 1.0 NZ A:LYS38 4.8 54.2 1.0 SD A:MET80 4.8 25.2 1.0 CG1 A:ILE23 4.9 26.3 1.0 CE2 A:TYR56 4.9 20.5 1.0 CZ A:TYR56 5.0 19.5 1.0 CB A:MET82 5.0 16.9 1.0

Fluorine binding site 2 out of 2 in the Human CK1 Delta Kinase Structure Bound to Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Human CK1 Delta Kinase Structure Bound to Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:F303 b:26.7 occ:1.00 F B:S93303 0.0 26.7 1.0 C2 B:S93303 1.3 22.7 1.0 C3 B:S93303 2.3 20.9 1.0 C1 B:S93303 2.4 22.9 1.0 H1 B:S93303 2.6 23.8 1.0 CL B:S93303 2.9 24.2 1.0 O B:HOH403 2.9 23.6 1.0 CE B:MET80 3.2 27.9 1.0 CE B:MET82 3.6 19.0 1.0 C4 B:S93303 3.6 21.5 1.0 C B:S93303 3.6 21.9 1.0 CD B:LYS38 3.6 33.1 1.0 O B:HOH567 3.9 26.5 1.0 CB B:LYS38 3.9 25.6 1.0 C5 B:S93303 4.1 21.2 1.0 OH B:TYR56 4.3 22.4 1.0 CG B:LYS38 4.4 28.4 1.0 CD1 B:ILE23 4.4 29.8 1.0 H2 B:S93303 4.5 22.7 1.0 H B:S93303 4.5 23.1 1.0 SD B:MET82 4.5 21.3 1.0 CG1 B:ILE23 4.7 31.1 1.0 CE B:LYS38 4.7 43.3 1.0 NZ B:LYS38 4.8 44.8 1.0 SD B:MET80 4.9 30.7 1.0 CE2 B:TYR56 4.9 24.2 1.0 CZ B:TYR56 4.9 22.7 1.0 CB B:MET82 5.0 19.9 1.0

U.Velaparthi, K.Selvakumar. The Discovery of Bms-986164, A Potent, Selective and Orally Efficacious CK1D/E/A Inhibitor From Pyrazolo-Piperazine Chemotype To Be Published.