Fluorine in PDB 4kb8: CK1D in Complex with 1-{4-[3-(4-Fluorophenyl)-1-Methyl-1H-Pyrazol-4- Yl]Pyridin-2-Yl}-N-Methylmethanamine Ligand

All present enzymatic activity of CK1D in Complex with 1-{4-[3-(4-Fluorophenyl)-1-Methyl-1H-Pyrazol-4- Yl]Pyridin-2-Yl}-N-Methylmethanamine Ligand:
2.7.11.1; 2.7.11.26;

The structure of CK1D in Complex with 1-{4-[3-(4-Fluorophenyl)-1-Methyl-1H-Pyrazol-4- Yl]Pyridin-2-Yl}-N-Methylmethanamine Ligand, PDB code: 4kb8 was solved by S.Liu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.66 / 1.95
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	49.014, 84.541, 89.515, 107.90, 105.87, 93.08
R / Rfree (%)	20.5 / 23.2

The binding sites of Fluorine atom in the CK1D in Complex with 1-{4-[3-(4-Fluorophenyl)-1-Methyl-1H-Pyrazol-4- Yl]Pyridin-2-Yl}-N-Methylmethanamine Ligand (pdb code 4kb8). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the CK1D in Complex with 1-{4-[3-(4-Fluorophenyl)-1-Methyl-1H-Pyrazol-4- Yl]Pyridin-2-Yl}-N-Methylmethanamine Ligand, PDB code: 4kb8:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the CK1D in Complex with 1-{4-[3-(4-Fluorophenyl)-1-Methyl-1H-Pyrazol-4- Yl]Pyridin-2-Yl}-N-Methylmethanamine Ligand


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of CK1D in Complex with 1-{4-[3-(4-Fluorophenyl)-1-Methyl-1H-Pyrazol-4- Yl]Pyridin-2-Yl}-N-Methylmethanamine Ligand within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:39.2 occ:1.00 F1 A:1QN401 0.0 39.2 1.0 C2 A:1QN401 1.3 41.6 1.0 C3 A:1QN401 2.3 40.0 1.0 C1 A:1QN401 2.4 39.3 1.0 H2 A:1QN401 2.6 40.5 0.0 H1 A:1QN401 2.6 39.5 0.0 O A:MET80 3.3 31.3 1.0 CE A:MET80 3.5 37.9 1.0 CB A:MET82 3.5 32.5 1.0 CG A:MET80 3.5 39.1 1.0 C4 A:1QN401 3.6 38.5 1.0 C6 A:1QN401 3.6 38.9 1.0 CB A:LYS38 3.6 32.5 1.0 C A:MET80 3.7 33.5 1.0 CB A:MET80 3.8 35.7 1.0 N A:MET82 3.9 28.9 1.0 N A:LYS38 4.0 31.7 1.0 C5 A:1QN401 4.1 38.5 1.0 CE A:MET82 4.1 37.0 1.0 SD A:MET80 4.3 43.9 1.0 C A:VAL81 4.3 31.5 1.0 O A:ALA36 4.3 29.2 1.0 N A:VAL81 4.3 29.8 1.0 CA A:MET82 4.4 30.3 1.0 CA A:MET80 4.4 33.4 1.0 CA A:LYS38 4.4 31.1 1.0 H3 A:1QN401 4.5 38.7 0.0 H4 A:1QN401 4.5 38.7 0.0 CA A:VAL81 4.5 28.4 1.0 CG A:MET82 4.6 36.1 1.0 SD A:MET82 4.7 40.5 1.0 C A:ILE37 4.8 37.7 1.0 CD A:LYS38 4.8 34.1 1.0 CG A:LYS38 4.8 30.0 1.0 O A:VAL81 4.9 31.1 1.0 CA A:ILE37 5.0 32.1 1.0 C A:ALA36 5.0 31.4 1.0

Fluorine binding site 2 out of 2 in the CK1D in Complex with 1-{4-[3-(4-Fluorophenyl)-1-Methyl-1H-Pyrazol-4- Yl]Pyridin-2-Yl}-N-Methylmethanamine Ligand


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of CK1D in Complex with 1-{4-[3-(4-Fluorophenyl)-1-Methyl-1H-Pyrazol-4- Yl]Pyridin-2-Yl}-N-Methylmethanamine Ligand within 5.0Å range: probe atom residue distance (Å) B Occ C:F401 b:35.7 occ:1.00 F1 C:1QN401 0.0 35.7 1.0 C2 C:1QN401 1.3 34.4 1.0 C3 C:1QN401 2.4 34.0 1.0 C1 C:1QN401 2.4 32.0 1.0 H2 C:1QN401 2.6 34.6 0.0 H1 C:1QN401 2.6 32.2 0.0 O C:MET80 3.3 30.9 1.0 CE C:MET80 3.4 42.4 1.0 CB C:MET82 3.5 32.0 1.0 CG C:MET80 3.6 41.5 1.0 CB C:LYS38 3.6 28.0 1.0 C4 C:1QN401 3.6 34.5 1.0 C6 C:1QN401 3.6 30.7 1.0 C C:MET80 3.7 33.3 1.0 CB C:MET80 3.8 37.0 1.0 N C:LYS38 3.9 29.9 1.0 N C:MET82 4.0 29.9 1.0 C5 C:1QN401 4.1 33.3 1.0 C C:VAL81 4.2 33.0 1.0 SD C:MET80 4.3 46.7 1.0 N C:VAL81 4.3 30.0 1.0 O C:ALA36 4.3 32.9 1.0 CA C:VAL81 4.4 29.4 1.0 CA C:LYS38 4.4 29.1 1.0 CA C:MET82 4.4 30.4 1.0 CA C:MET80 4.4 34.5 1.0 SD C:MET82 4.5 40.0 1.0 H3 C:1QN401 4.5 34.6 0.0 H4 C:1QN401 4.5 30.3 0.0 CG C:MET82 4.6 35.9 1.0 C C:ILE37 4.7 35.3 1.0 CD C:LYS38 4.8 39.0 1.0 CG C:LYS38 4.8 32.0 1.0 O C:VAL81 4.8 32.0 1.0 CA C:ILE37 5.0 31.2 1.0 C C:ALA36 5.0 33.0 1.0

S.Mente, E.Arnold, T.Butler, S.Chakrapani, R.Chandrasekaran, K.Cherry, K.Dirico, A.Doran, K.Fisher, P.Galatsis, M.Green, M.Hayward, J.Humphrey, J.Knafels, J.Li, S.Liu, M.Marconi, S.Mcdonald, J.Ohren, V.Paradis, B.Sneed, K.Walton, T.Wager. Ligand-Protein Interactions of Selective Casein Kinase 1 Delta Inhibitors. J.Med.Chem. V. 56 6819 2013.
ISSN: ISSN 0022-2623
PubMed: 23919824
DOI: 10.1021/JM4006324