Fluorine in PDB 3uyt: Crystal Structure of CK1D with PF670462 From P1 Crystal Form

All present enzymatic activity of Crystal Structure of CK1D with PF670462 From P1 Crystal Form:
2.7.11.1;

The structure of Crystal Structure of CK1D with PF670462 From P1 Crystal Form, PDB code: 3uyt was solved by X.Huang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 2.00
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	49.150, 85.340, 89.140, 72.87, 74.36, 87.26
R / Rfree (%)	24.4 / 26.4

The binding sites of Fluorine atom in the Crystal Structure of CK1D with PF670462 From P1 Crystal Form (pdb code 3uyt). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Crystal Structure of CK1D with PF670462 From P1 Crystal Form, PDB code: 3uyt:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the Crystal Structure of CK1D with PF670462 From P1 Crystal Form


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 CK1D with PF670462 From P1 Crystal Form within 5.0Å range: probe atom residue distance (Å) B Occ A:F295 b:30.8 occ:1.00 F1 A:0CK295 0.0 30.8 1.0 C2 A:0CK295 1.4 29.7 1.0 C1 A:0CK295 2.4 28.9 1.0 C3 A:0CK295 2.5 27.9 1.0 CE A:MET80 3.4 37.1 1.0 CG A:MET80 3.5 33.5 1.0 O A:MET80 3.6 30.6 1.0 CB A:MET82 3.6 31.6 1.0 CE A:MET82 3.7 39.0 1.0 C6 A:0CK295 3.7 30.3 1.0 C4 A:0CK295 3.8 29.9 1.0 C A:MET80 3.8 31.3 1.0 N A:MET82 3.9 30.0 1.0 CD1 A:ILE68 3.9 35.0 1.0 CG A:MET82 3.9 35.7 1.0 C A:VAL81 3.9 29.2 1.0 CB A:LYS38 4.0 27.0 1.0 CB A:MET80 4.1 32.6 1.0 N A:VAL81 4.1 30.2 1.0 SD A:MET80 4.1 39.3 1.0 CA A:VAL81 4.2 29.7 1.0 C5 A:0CK295 4.3 29.0 1.0 O A:VAL81 4.4 28.9 1.0 CA A:MET82 4.4 29.7 1.0 N A:LYS38 4.4 27.7 1.0 O A:ALA36 4.5 24.5 1.0 SD A:MET82 4.5 40.0 1.0 CA A:MET80 4.6 31.7 1.0 CD A:LYS38 4.9 28.2 1.0 CA A:LYS38 4.9 28.6 1.0

Fluorine binding site 2 out of 4 in the Crystal Structure of CK1D with PF670462 From P1 Crystal Form


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 CK1D with PF670462 From P1 Crystal Form within 5.0Å range: probe atom residue distance (Å) B Occ B:F295 b:37.5 occ:1.00 F1 B:0CK295 0.0 37.5 1.0 C2 B:0CK295 1.4 36.4 1.0 C3 B:0CK295 2.4 36.4 1.0 C1 B:0CK295 2.4 35.5 1.0 CG B:MET80 3.1 39.7 1.0 CE B:MET80 3.2 41.0 1.0 CB B:MET80 3.5 38.8 1.0 CE B:MET82 3.6 42.8 1.0 O B:MET80 3.6 35.6 1.0 CB B:MET82 3.7 34.5 1.0 SD B:MET80 3.7 41.9 1.0 C6 B:0CK295 3.7 36.3 1.0 C4 B:0CK295 3.8 35.0 1.0 C B:MET80 3.8 36.8 1.0 CD1 B:ILE68 4.2 45.4 1.0 N B:VAL81 4.2 35.0 1.0 C B:VAL81 4.2 33.1 1.0 C5 B:0CK295 4.3 35.5 1.0 CA B:MET80 4.3 37.8 1.0 N B:MET82 4.3 32.9 1.0 SD B:MET82 4.4 43.7 1.0 CB B:LYS38 4.5 35.8 1.0 O B:VAL81 4.5 34.0 1.0 CA B:VAL81 4.6 33.8 1.0 CG B:MET82 4.6 38.6 1.0 CA B:MET82 4.6 32.7 1.0 O B:ALA36 4.7 29.2 1.0

Fluorine binding site 3 out of 4 in the Crystal Structure of CK1D with PF670462 From P1 Crystal Form


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of CK1D with PF670462 From P1 Crystal Form within 5.0Å range: probe atom residue distance (Å) B Occ C:F295 b:33.2 occ:1.00 F1 C:0CK295 0.0 33.2 1.0 C2 C:0CK295 1.3 32.9 1.0 C1 C:0CK295 2.4 30.8 1.0 C3 C:0CK295 2.4 33.2 1.0 CG C:MET80 3.1 34.9 1.0 CE C:MET80 3.5 36.1 1.0 O C:MET80 3.6 28.1 1.0 C6 C:0CK295 3.7 33.2 1.0 C4 C:0CK295 3.7 31.1 1.0 C C:MET80 3.7 30.6 1.0 SD C:MET80 3.8 39.4 1.0 CE C:MET82 3.8 32.9 1.0 CB C:MET80 3.8 32.0 1.0 CB C:MET82 3.9 32.5 1.0 N C:MET82 3.9 30.5 1.0 C C:VAL81 3.9 29.7 1.0 CG C:MET82 3.9 34.0 1.0 N C:VAL81 3.9 28.4 1.0 CA C:VAL81 4.1 28.0 1.0 C5 C:0CK295 4.2 30.2 1.0 O C:VAL81 4.4 28.8 1.0 O C:ALA36 4.4 29.5 1.0 CA C:MET80 4.4 31.8 1.0 CB C:LYS38 4.5 31.7 1.0 CD1 C:ILE68 4.5 37.1 1.0 CA C:MET82 4.5 30.7 1.0 SD C:MET82 4.5 34.6 1.0 CG1 C:ILE68 4.6 34.9 1.0 N C:LYS38 4.8 30.3 1.0

Fluorine binding site 4 out of 4 in the Crystal Structure of CK1D with PF670462 From P1 Crystal Form


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Crystal Structure of CK1D with PF670462 From P1 Crystal Form within 5.0Å range: probe atom residue distance (Å) B Occ D:F295 b:33.3 occ:1.00 F1 D:0CK295 0.0 33.3 1.0 C2 D:0CK295 1.3 32.4 1.0 C1 D:0CK295 2.4 29.6 1.0 C3 D:0CK295 2.5 32.0 1.0 CB D:MET82 3.5 31.1 1.0 O D:MET80 3.5 28.9 1.0 CE D:MET80 3.6 33.4 1.0 CB D:LYS38 3.6 28.6 1.0 C6 D:0CK295 3.7 31.2 1.0 CG D:MET80 3.8 32.5 1.0 CE D:MET82 3.8 32.9 1.0 C4 D:0CK295 3.8 30.4 1.0 C D:MET80 4.0 30.7 1.0 N D:LYS38 4.0 29.2 1.0 CB D:MET80 4.1 31.0 1.0 N D:MET82 4.1 30.3 1.0 SD D:MET82 4.2 32.9 1.0 C5 D:0CK295 4.3 28.1 1.0 SD D:MET80 4.4 36.1 1.0 C D:VAL81 4.4 30.0 1.0 CA D:MET82 4.4 30.9 1.0 O D:ALA36 4.4 26.7 1.0 CA D:LYS38 4.5 29.5 1.0 CG D:MET82 4.5 34.0 1.0 CD D:LYS38 4.5 28.0 1.0 N D:VAL81 4.5 28.2 1.0 CG D:LYS38 4.7 29.1 1.0 CA D:MET80 4.7 31.4 1.0 CA D:VAL81 4.7 27.5 1.0 C D:ILE37 4.9 29.3 1.0 O D:VAL81 5.0 29.8 1.0

A.Long, H.Zhao, X.Huang. Structural Basis For the Interaction Between Casein Kinase 1 Delta and A Potent and Selective Inhibitor. J.Med.Chem. V. 55 956 2012.
ISSN: ISSN 0022-2623
PubMed: 22168824
DOI: 10.1021/JM201387S