Fluorine in PDB 7qrb: Crystal Structure of CK1 Delta in Complex with Pk-09-129

All present enzymatic activity of Crystal Structure of CK1 Delta in Complex with Pk-09-129:
2.7.11.1; 2.7.11.26;

The structure of Crystal Structure of CK1 Delta in Complex with Pk-09-129, PDB code: 7qrb 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)	49.53 / 2.60
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	49.123, 84.588, 89.281, 71.08, 74.1, 87.22
R / Rfree (%)	22.8 / 27.3

The binding sites of Fluorine atom in the Crystal Structure of CK1 Delta in Complex with Pk-09-129 (pdb code 7qrb). 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-09-129, PDB code: 7qrb:
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-09-129


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-09-129 within 5.0Å range: probe atom residue distance (Å) B Occ A:F303 b:37.3 occ:1.00 F A:EX9303 0.0 37.3 1.0 C A:EX9303 1.4 33.7 1.0 C1 A:EX9303 2.3 31.3 1.0 C3 A:EX9303 2.3 31.4 1.0 CG A:MET82 2.9 32.4 1.0 CG A:MET80 3.1 31.2 1.0 CB A:MET80 3.4 30.2 1.0 O A:MET80 3.4 26.6 1.0 C2 A:EX9303 3.6 30.0 1.0 C4 A:EX9303 3.6 29.8 1.0 CE A:MET80 3.6 34.6 1.0 C A:MET80 3.7 27.9 1.0 CB A:MET82 3.8 31.2 1.0 CE A:MET82 4.0 35.9 1.0 CB A:LYS38 4.0 30.9 1.0 N A:MET82 4.1 29.1 1.0 SD A:MET80 4.1 34.6 1.0 C5 A:EX9303 4.1 29.3 1.0 CA A:MET80 4.2 29.6 1.0 N A:LYS38 4.2 27.3 1.0 N A:VAL81 4.2 28.0 1.0 SD A:MET82 4.2 35.2 1.0 O A:ALA36 4.4 21.2 1.0 C A:VAL81 4.4 28.6 1.0 CA A:MET82 4.5 29.5 1.0 CA A:VAL81 4.6 28.3 1.0 CA A:LYS38 4.7 28.7 1.0 CD A:LYS38 5.0 35.8 1.0

Fluorine binding site 2 out of 4 in the Crystal Structure of CK1 Delta in Complex with Pk-09-129


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-09-129 within 5.0Å range: probe atom residue distance (Å) B Occ B:F304 b:23.6 occ:1.00 F B:EX9304 0.0 23.6 1.0 C B:EX9304 1.4 24.1 1.0 C1 B:EX9304 2.3 24.0 1.0 C3 B:EX9304 2.4 23.9 1.0 CG B:MET82 3.0 31.7 1.0 CG B:MET80 3.2 30.5 1.0 O B:MET80 3.3 25.3 1.0 CB B:MET80 3.5 28.8 1.0 C2 B:EX9304 3.6 24.1 1.0 C4 B:EX9304 3.6 23.6 1.0 C B:MET80 3.6 25.8 1.0 CE B:MET80 3.8 31.7 1.0 CB B:MET82 3.8 30.1 1.0 N B:LYS38 3.9 22.4 1.0 CB B:LYS38 3.9 24.2 1.0 N B:MET82 4.0 27.7 1.0 C5 B:EX9304 4.1 23.6 1.0 O B:ALA36 4.1 18.9 1.0 CA B:MET80 4.2 27.7 1.0 SD B:MET80 4.2 32.2 1.0 N B:VAL81 4.2 24.6 1.0 C B:VAL81 4.4 26.0 1.0 CE B:MET82 4.4 35.8 1.0 CA B:VAL81 4.5 25.0 1.0 CA B:MET82 4.5 29.4 1.0 SD B:MET82 4.5 35.8 1.0 CA B:LYS38 4.6 23.9 1.0 C B:ILE37 4.7 21.8 1.0 C B:ALA36 4.7 19.7 1.0 CA B:ILE37 4.8 21.3 1.0

Fluorine binding site 3 out of 4 in the Crystal Structure of CK1 Delta in Complex with Pk-09-129


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-09-129 within 5.0Å range: probe atom residue distance (Å) B Occ C:F304 b:20.7 occ:1.00 F C:EX9304 0.0 20.7 1.0 C C:EX9304 1.4 22.4 1.0 C1 C:EX9304 2.3 22.8 1.0 C3 C:EX9304 2.4 22.6 1.0 CG C:MET82 3.1 32.7 1.0 O C:MET80 3.2 27.7 1.0 CG C:MET80 3.3 35.7 1.0 CB C:MET80 3.5 33.5 1.0 C C:MET80 3.6 28.8 1.0 C2 C:EX9304 3.6 24.4 1.0 C4 C:EX9304 3.6 22.8 1.0 CE C:MET80 3.7 36.5 1.0 CB C:LYS38 3.8 30.4 1.0 CB C:MET82 3.9 31.2 1.0 N C:LYS38 3.9 26.8 1.0 N C:MET82 4.0 30.6 1.0 C5 C:EX9304 4.1 23.5 1.0 O C:ALA36 4.1 20.8 1.0 CA C:MET80 4.2 31.3 1.0 N C:VAL81 4.2 28.0 1.0 SD C:MET80 4.3 38.3 1.0 C C:VAL81 4.4 30.5 1.0 CE C:MET82 4.4 35.6 1.0 CA C:LYS38 4.5 28.8 1.0 CA C:VAL81 4.5 29.2 1.0 CA C:MET82 4.5 31.1 1.0 SD C:MET82 4.6 34.4 1.0 C C:ILE37 4.7 25.7 1.0 C C:ALA36 4.7 21.6 1.0 CA C:ILE37 4.8 24.7 1.0 CD C:LYS38 4.9 35.4 1.0 CG C:LYS38 5.0 33.1 1.0

Fluorine binding site 4 out of 4 in the Crystal Structure of CK1 Delta in Complex with Pk-09-129


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-09-129 within 5.0Å range: probe atom residue distance (Å) B Occ D:F304 b:31.8 occ:1.00 F D:EX9304 0.0 31.8 1.0 C D:EX9304 1.4 29.9 1.0 C1 D:EX9304 2.3 28.6 1.0 C3 D:EX9304 2.3 30.7 1.0 CG D:MET80 3.0 35.0 1.0 CG D:MET82 3.0 37.6 1.0 CB D:MET80 3.2 34.4 1.0 O D:MET80 3.4 30.3 1.0 CE D:MET80 3.5 38.5 1.0 C2 D:EX9304 3.6 30.2 1.0 C4 D:EX9304 3.6 30.5 1.0 C D:MET80 3.6 31.4 1.0 CB D:LYS38 3.9 29.2 1.0 CE D:MET82 3.9 41.3 1.0 SD D:MET80 4.0 38.7 1.0 CB D:MET82 4.0 35.4 1.0 CA D:MET80 4.1 32.9 1.0 C5 D:EX9304 4.1 29.3 1.0 N D:MET82 4.2 32.2 1.0 N D:VAL81 4.2 31.3 1.0 N D:LYS38 4.2 28.4 1.0 SD D:MET82 4.3 40.0 1.0 C D:VAL81 4.5 32.5 1.0 O D:ALA36 4.5 25.4 1.0 CA D:VAL81 4.6 31.3 1.0 CA D:MET82 4.7 33.3 1.0 CA D:LYS38 4.7 29.0 1.0 CD D:LYS38 4.9 30.7 1.0

A.Chaikuad, P.Khirsariya, K.Paruch, S.Knapp, Structural Genomics Consortium (Sgc). Crystal Structure of CK1 Delta in Complex with Pk-09-129 To Be Published.