Fluorine in PDB 7qra: Crystal Structure of CK1 Delta in Complex with VN725

All present enzymatic activity of Crystal Structure of CK1 Delta in Complex with VN725:
2.7.11.1; 2.7.11.26;

The structure of Crystal Structure of CK1 Delta in Complex with VN725, PDB code: 7qra was solved by A.Chaikuad, V.Nemec, K.Paruch, S.Knapp, Structural Genomics Consortium(Sgc), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	49.74 / 2.40
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	49.208, 84.949, 90.07, 70.84, 74.08, 86.93
R / Rfree (%)	23.9 / 28.2

The binding sites of Fluorine atom in the Crystal Structure of CK1 Delta in Complex with VN725 (pdb code 7qra). 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 VN725, PDB code: 7qra:
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 VN725


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 VN725 within 5.0Å range: probe atom residue distance (Å) B Occ A:F307 b:27.5 occ:1.00 F A:EYI307 0.0 27.5 1.0 C A:EYI307 1.4 27.8 1.0 C3 A:EYI307 2.3 26.9 1.0 C1 A:EYI307 2.3 28.0 1.0 CG A:MET82 2.9 25.7 1.0 CG A:MET80 3.4 28.5 1.0 O A:MET80 3.6 25.6 1.0 CB A:MET80 3.6 28.2 1.0 C4 A:EYI307 3.6 28.0 1.0 C2 A:EYI307 3.6 27.4 1.0 CE A:MET80 3.6 30.7 1.0 C A:MET80 3.8 25.8 1.0 CE A:MET82 3.9 27.7 1.0 CB A:MET82 4.0 24.3 1.0 CB A:LYS38 4.0 26.7 1.0 SD A:MET80 4.1 30.3 1.0 C5 A:EYI307 4.1 27.5 1.0 N A:MET82 4.1 23.9 1.0 SD A:MET82 4.2 27.9 1.0 N A:VAL81 4.2 25.5 1.0 CA A:MET80 4.3 27.5 1.0 C A:VAL81 4.3 24.3 1.0 N A:LYS38 4.4 26.2 1.0 O A:ALA36 4.4 23.9 1.0 CA A:VAL81 4.5 25.4 1.0 CA A:MET82 4.7 24.2 1.0 CA A:LYS38 4.9 26.9 1.0 O A:VAL81 4.9 24.6 1.0 CD A:LYS38 5.0 27.1 1.0

Fluorine binding site 2 out of 4 in the Crystal Structure of CK1 Delta in Complex with VN725


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 VN725 within 5.0Å range: probe atom residue distance (Å) B Occ B:F308 b:24.8 occ:1.00 F B:EYI308 0.0 24.8 1.0 C B:EYI308 1.4 25.9 1.0 C1 B:EYI308 2.4 25.6 1.0 C3 B:EYI308 2.4 24.9 1.0 CG B:MET82 3.0 29.0 1.0 CG B:MET80 3.4 30.9 1.0 CE B:MET80 3.4 32.4 1.0 CB B:MET80 3.5 30.3 1.0 C2 B:EYI308 3.6 26.4 1.0 C4 B:EYI308 3.6 25.0 1.0 O B:MET80 3.6 26.3 1.0 CE B:MET82 3.8 30.1 1.0 C B:MET80 3.8 27.2 1.0 SD B:MET80 4.0 33.2 1.0 CB B:LYS38 4.0 27.4 1.0 CB B:MET82 4.1 27.8 1.0 C5 B:EYI308 4.1 25.0 1.0 SD B:MET82 4.2 30.2 1.0 CA B:MET80 4.3 29.3 1.0 N B:MET82 4.3 27.6 1.0 N B:VAL81 4.3 27.1 1.0 C B:VAL81 4.5 27.0 1.0 N B:LYS38 4.5 25.9 1.0 O B:ALA36 4.6 22.5 1.0 CA B:VAL81 4.6 27.3 1.0 CA B:MET82 4.8 27.4 1.0 CD B:LYS38 4.9 28.5 1.0 CA B:LYS38 4.9 27.1 1.0

Fluorine binding site 3 out of 4 in the Crystal Structure of CK1 Delta in Complex with VN725


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 VN725 within 5.0Å range: probe atom residue distance (Å) B Occ C:F305 b:27.8 occ:1.00 F C:EYI305 0.0 27.8 1.0 C C:EYI305 1.4 30.5 1.0 C3 C:EYI305 2.4 27.9 1.0 C1 C:EYI305 2.4 30.4 1.0 CG C:MET82 3.2 31.3 1.0 O C:MET80 3.4 22.2 1.0 CE C:MET80 3.4 30.8 1.0 CB C:MET80 3.5 26.8 1.0 CG C:MET80 3.6 28.0 1.0 C4 C:EYI305 3.6 29.4 1.0 C2 C:EYI305 3.6 30.1 1.0 C C:MET80 3.7 23.4 1.0 CB C:LYS38 3.7 30.4 1.0 C5 C:EYI305 4.1 29.4 1.0 CB C:MET82 4.1 30.0 1.0 SD C:MET80 4.1 32.1 1.0 N C:LYS38 4.2 26.4 1.0 N C:MET82 4.2 29.7 1.0 N C:VAL81 4.2 23.0 1.0 CA C:MET80 4.2 25.6 1.0 CE C:MET82 4.3 32.4 1.0 O C:ALA36 4.3 18.5 1.0 C C:VAL81 4.4 23.1 1.0 CA C:VAL81 4.5 23.1 1.0 CA C:LYS38 4.6 29.2 1.0 SD C:MET82 4.6 33.0 1.0 CD C:LYS38 4.7 33.7 1.0 CA C:MET82 4.8 29.6 1.0 CG C:LYS38 4.8 32.6 1.0 C C:ILE37 4.9 25.4 1.0

Fluorine binding site 4 out of 4 in the Crystal Structure of CK1 Delta in Complex with VN725


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 VN725 within 5.0Å range: probe atom residue distance (Å) B Occ D:F304 b:21.8 occ:1.00 F D:EYI304 0.0 21.8 1.0 C D:EYI304 1.4 23.0 1.0 C3 D:EYI304 2.4 22.5 1.0 C1 D:EYI304 2.4 22.2 1.0 CG D:MET82 3.2 26.5 1.0 CE D:MET80 3.4 31.7 1.0 CG D:MET80 3.5 30.6 1.0 CB D:MET80 3.5 29.8 1.0 O D:MET80 3.5 25.3 1.0 C4 D:EYI304 3.6 23.9 1.0 C2 D:EYI304 3.6 22.0 1.0 CB D:LYS38 3.8 33.4 1.0 C D:MET80 3.8 26.6 1.0 SD D:MET80 4.0 33.3 1.0 CB D:MET82 4.1 25.5 1.0 C5 D:EYI304 4.1 23.6 1.0 N D:MET82 4.2 24.0 1.0 CA D:MET80 4.3 29.2 1.0 CE D:MET82 4.3 27.0 1.0 N D:LYS38 4.3 30.6 1.0 N D:VAL81 4.3 25.8 1.0 O D:ALA36 4.4 22.7 1.0 C D:VAL81 4.4 24.3 1.0 SD D:MET82 4.5 27.9 1.0 CA D:VAL81 4.6 25.1 1.0 CD D:LYS38 4.7 35.6 1.0 CA D:LYS38 4.7 32.8 1.0 CA D:MET82 4.8 24.5 1.0 CG D:LYS38 4.8 34.8 1.0

A.Chaikuad, V.Nemec, K.Paruch, S.Knapp, Structural Genomics Consortium (Sgc). Crystal Structure of CK1 Delta in Complex with VN725 To Be Published.