Fluorine in PDB 7qr9: Crystal Structure of CK1 Delta in Complex with Pk-09-82

All present enzymatic activity of Crystal Structure of CK1 Delta in Complex with Pk-09-82:
2.7.11.1; 2.7.11.26;

The structure of Crystal Structure of CK1 Delta in Complex with Pk-09-82, PDB code: 7qr9 was solved by A.Chaikuad, P.Khirsariya, K.Paruch, S.Knapp, Structural Genomicsconsortium (Sgc), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	70.03 / 2.30
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	49.438, 85.24, 89.678, 70.27, 74.1, 86.86
R / Rfree (%)	25.2 / 30.5

The binding sites of Fluorine atom in the Crystal Structure of CK1 Delta in Complex with Pk-09-82 (pdb code 7qr9). 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 CK1 Delta in Complex with Pk-09-82, PDB code: 7qr9:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the Crystal Structure of CK1 Delta in Complex with Pk-09-82


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 CK1 Delta in Complex with Pk-09-82 within 5.0Å range: probe atom residue distance (Å) B Occ A:F312 b:38.7 occ:1.00 F A:EZQ312 0.0 38.7 1.0 C A:EZQ312 1.4 36.6 1.0 C3 A:EZQ312 2.3 37.2 1.0 C1 A:EZQ312 2.3 35.5 1.0 CG A:MET82 3.1 31.4 1.0 CE A:MET80 3.3 36.1 1.0 CB A:MET80 3.4 35.5 1.0 O A:MET80 3.4 30.8 1.0 CG A:MET80 3.4 36.5 1.0 C4 A:EZQ312 3.6 37.8 1.0 C2 A:EZQ312 3.6 34.6 1.0 C A:MET80 3.7 32.2 1.0 CB A:LYS38 3.9 36.4 1.0 N A:LYS38 4.0 33.2 1.0 CE A:MET82 4.1 34.2 1.0 C5 A:EZQ312 4.1 34.7 1.0 CB A:MET82 4.1 29.9 1.0 SD A:MET80 4.1 37.8 1.0 CA A:MET80 4.2 35.0 1.0 N A:VAL81 4.2 31.1 1.0 O A:ALA36 4.3 26.5 1.0 N A:MET82 4.3 28.8 1.0 SD A:MET82 4.4 33.1 1.0 C A:VAL81 4.5 29.1 1.0 CA A:VAL81 4.5 30.2 1.0 CA A:LYS38 4.6 34.9 1.0 C A:ILE37 4.8 31.7 1.0 CA A:MET82 4.8 29.1 1.0 CA A:ILE37 4.9 30.1 1.0 C A:ALA36 5.0 27.2 1.0

Fluorine binding site 2 out of 4 in the Crystal Structure of CK1 Delta in Complex with Pk-09-82


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 CK1 Delta in Complex with Pk-09-82 within 5.0Å range: probe atom residue distance (Å) B Occ B:F304 b:34.8 occ:1.00 F B:EZQ304 0.0 34.8 1.0 C B:EZQ304 1.4 34.5 1.0 C1 B:EZQ304 2.3 33.2 1.0 C3 B:EZQ304 2.3 33.9 1.0 CG B:MET82 3.1 30.2 1.0 CE B:MET80 3.2 32.6 1.0 CB B:MET80 3.4 32.6 1.0 O B:MET80 3.5 29.1 1.0 CG B:MET80 3.5 32.8 1.0 C2 B:EZQ304 3.6 33.8 1.0 C4 B:EZQ304 3.6 32.0 1.0 C B:MET80 3.7 31.0 1.0 CB B:LYS38 3.9 31.5 1.0 CE B:MET82 4.1 32.7 1.0 N B:LYS38 4.1 29.1 1.0 C5 B:EZQ304 4.1 32.8 1.0 SD B:MET80 4.1 33.1 1.0 CB B:MET82 4.1 28.6 1.0 CA B:MET80 4.2 32.9 1.0 N B:VAL81 4.3 30.6 1.0 O B:ALA36 4.3 23.5 1.0 N B:MET82 4.4 28.1 1.0 SD B:MET82 4.4 31.7 1.0 C B:VAL81 4.5 28.4 1.0 CA B:VAL81 4.6 29.7 1.0 CA B:LYS38 4.6 31.0 1.0 C B:ILE37 4.8 27.3 1.0 CA B:MET82 4.9 27.4 1.0 CA B:ILE37 5.0 25.8 1.0 C B:ALA36 5.0 24.8 1.0

Fluorine binding site 3 out of 4 in the Crystal Structure of CK1 Delta in Complex with Pk-09-82


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 CK1 Delta in Complex with Pk-09-82 within 5.0Å range: probe atom residue distance (Å) B Occ C:F303 b:30.4 occ:1.00 F C:EZQ303 0.0 30.4 1.0 C C:EZQ303 1.4 29.4 1.0 C1 C:EZQ303 2.3 27.8 1.0 C3 C:EZQ303 2.4 28.9 1.0 CG C:MET82 3.2 37.9 1.0 O C:MET80 3.5 34.7 1.0 CB C:MET80 3.6 40.1 1.0 C2 C:EZQ303 3.6 29.2 1.0 C4 C:EZQ303 3.6 27.8 1.0 CG C:MET80 3.8 40.7 1.0 CB C:LYS38 3.8 37.3 1.0 C C:MET80 3.8 37.0 1.0 N C:LYS38 4.0 33.4 1.0 SD C:MET80 4.1 42.2 1.0 CB C:MET82 4.1 35.5 1.0 C5 C:EZQ303 4.1 30.4 1.0 O C:ALA36 4.3 27.9 1.0 CE C:MET82 4.3 41.0 1.0 N C:MET82 4.3 34.3 1.0 CA C:MET80 4.3 39.6 1.0 N C:VAL81 4.4 36.5 1.0 CA C:LYS38 4.5 36.2 1.0 C C:VAL81 4.6 34.8 1.0 SD C:MET82 4.6 40.6 1.0 CA C:VAL81 4.7 35.5 1.0 C C:ILE37 4.7 32.1 1.0 CA C:MET82 4.9 34.7 1.0 CA C:ILE37 4.9 30.9 1.0 C C:ALA36 4.9 27.5 1.0 CG C:LYS38 5.0 40.0 1.0

Fluorine binding site 4 out of 4 in the Crystal Structure of CK1 Delta in Complex with Pk-09-82


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 CK1 Delta in Complex with Pk-09-82 within 5.0Å range: probe atom residue distance (Å) B Occ D:F303 b:33.1 occ:1.00 F D:EZQ303 0.0 33.1 1.0 C D:EZQ303 1.4 33.3 1.0 C1 D:EZQ303 2.4 32.4 1.0 C3 D:EZQ303 2.4 32.7 1.0 CG D:MET82 3.3 35.4 1.0 O D:MET80 3.4 32.4 1.0 CB D:MET80 3.5 38.0 1.0 C2 D:EZQ303 3.6 33.9 1.0 C4 D:EZQ303 3.6 31.7 1.0 CG D:MET80 3.7 39.1 1.0 C D:MET80 3.7 34.1 1.0 CB D:LYS38 3.8 38.3 1.0 N D:LYS38 4.0 36.2 1.0 SD D:MET80 4.0 42.9 1.0 C5 D:EZQ303 4.1 33.4 1.0 CB D:MET82 4.1 33.4 1.0 O D:ALA36 4.2 30.0 1.0 CA D:MET80 4.2 36.7 1.0 N D:VAL81 4.3 32.9 1.0 N D:MET82 4.3 31.7 1.0 CE D:MET82 4.4 38.2 1.0 CA D:LYS38 4.5 38.3 1.0 C D:VAL81 4.6 31.4 1.0 CA D:VAL81 4.6 32.4 1.0 C D:ILE37 4.7 34.7 1.0 SD D:MET82 4.7 39.0 1.0 CA D:ILE37 4.8 33.1 1.0 C D:ALA36 4.9 29.6 1.0 CA D:MET82 4.9 32.6 1.0 CG D:LYS38 5.0 39.3 1.0

A.Chaikuad, P.Khirsariya, K.Paruch, S.Knapp, Structural Genomics Consortium (Sgc). Crystal Structure of CK1 Delta in Complex with Pk-09-82 To Be Published.