Fluorine in PDB 6ehu: The Crystal Structure of CK2ALPHA in Complex with Compound 32

All present enzymatic activity of The Crystal Structure of CK2ALPHA in Complex with Compound 32:
2.7.11.1;

The structure of The Crystal Structure of CK2ALPHA in Complex with Compound 32, PDB code: 6ehu was solved by P.Brear, C.De Fusco, J.Iegre, M.Yoshida, S.Mitchell, M.Rossmann, L.Carro, H.Sore, M.Hyvonen, D.Spring, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	56.38 / 1.95
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	71.810, 46.480, 101.350, 90.00, 94.47, 90.00
R / Rfree (%)	18.9 / 21.8

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 18;

Binding sites:

The binding sites of Fluorine atom in the The Crystal Structure of CK2ALPHA in Complex with Compound 32 (pdb code 6ehu). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 18 binding sites of Fluorine where determined in the The Crystal Structure of CK2ALPHA in Complex with Compound 32, PDB code: 6ehu:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Fluorine binding site 1 out of 18 in the The Crystal Structure of CK2ALPHA in Complex with Compound 32


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of The Crystal Structure of CK2ALPHA in Complex with Compound 32 within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:47.8 occ:1.00 F2 A:B5E401 0.0 47.8 1.0 C24 A:B5E401 1.3 45.7 1.0 F1 A:B5E401 2.1 46.2 1.0 F A:B5E401 2.2 48.9 1.0 C23 A:B5E401 2.4 37.6 1.0 C8 A:B5E401 3.0 35.6 1.0 C7 A:B5E401 3.1 37.3 1.0 C2 A:B5E401 3.4 40.2 1.0 C22 A:B5E401 3.4 38.1 1.0 C1 A:B5E401 3.4 41.7 1.0 C6 A:B5E401 3.9 38.0 1.0 C9 A:B5E401 4.3 39.6 1.0 C3 A:B5E401 4.3 40.8 1.0 C11 A:B5E401 4.6 41.2 1.0 C5 A:B5E401 4.7 40.3 1.0 C4 A:B5E401 4.9 40.5 1.0 C A:B5E401 4.9 45.4 1.0 C10 A:B5E401 4.9 41.2 1.0

Fluorine binding site 2 out of 18 in the The Crystal Structure of CK2ALPHA in Complex with Compound 32


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of The Crystal Structure of CK2ALPHA in Complex with Compound 32 within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:48.9 occ:1.00 F A:B5E401 0.0 48.9 1.0 C24 A:B5E401 1.3 45.7 1.0 F1 A:B5E401 2.1 46.2 1.0 F2 A:B5E401 2.2 47.8 1.0 C23 A:B5E401 2.4 37.6 1.0 C22 A:B5E401 2.7 38.1 1.0 C8 A:B5E401 3.7 35.6 1.0 C11 A:B5E401 4.1 41.2 1.0 CD A:PRO267 4.1 48.6 1.0 C7 A:B5E401 4.4 37.3 1.0 OD2 A:ASP266 4.5 48.5 1.0 C9 A:B5E401 4.8 39.6 1.0 C6 A:B5E401 4.8 38.0 1.0 CG A:PRO267 4.9 53.9 1.0 CA A:ASP266 4.9 36.5 1.0 C10 A:B5E401 4.9 41.2 1.0

Fluorine binding site 3 out of 18 in the The Crystal Structure of CK2ALPHA in Complex with Compound 32


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of The Crystal Structure of CK2ALPHA in Complex with Compound 32 within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:46.2 occ:1.00 F1 A:B5E401 0.0 46.2 1.0 C24 A:B5E401 1.3 45.7 1.0 F2 A:B5E401 2.1 47.8 1.0 F A:B5E401 2.1 48.9 1.0 C23 A:B5E401 2.4 37.6 1.0 CD A:PRO267 2.9 48.6 1.0 C8 A:B5E401 3.0 35.6 1.0 C7 A:B5E401 3.0 37.3 1.0 C6 A:B5E401 3.0 38.0 1.0 CG A:PRO267 3.2 53.9 1.0 C22 A:B5E401 3.5 38.1 1.0 C5 A:B5E401 3.9 40.3 1.0 C2 A:B5E401 3.9 40.2 1.0 N A:PRO267 4.1 46.4 1.0 C9 A:B5E401 4.3 39.6 1.0 CA A:ASP266 4.4 36.5 1.0 O A:LEU265 4.6 36.1 1.0 C4 A:B5E401 4.6 40.5 1.0 C3 A:B5E401 4.6 40.8 1.0 C1 A:B5E401 4.7 41.7 1.0 CB A:PRO267 4.7 48.6 1.0 C11 A:B5E401 4.7 41.2 1.0 C A:ASP266 4.8 47.1 1.0

Fluorine binding site 4 out of 18 in the The Crystal Structure of CK2ALPHA in Complex with Compound 32


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of The Crystal Structure of CK2ALPHA in Complex with Compound 32 within 5.0Å range: probe atom residue distance (Å) B Occ A:F402 b:41.1 occ:1.00 F2 A:B5E402 0.0 41.1 1.0 C24 A:B5E402 1.3 38.4 1.0 F A:B5E402 2.1 40.7 1.0 F1 A:B5E402 2.2 36.3 1.0 C23 A:B5E402 2.4 35.8 1.0 C8 A:B5E402 3.1 37.2 1.0 SD A:MET225 3.1 46.1 0.5 C7 A:B5E402 3.3 37.0 1.0 C6 A:B5E402 3.3 37.8 1.0 C22 A:B5E402 3.4 33.9 1.0 CE A:MET225 3.5 19.5 0.5 CD1 A:ILE164 3.5 29.0 1.0 CE A:MET225 3.8 42.4 0.5 CD1 A:LEU128 4.0 33.3 1.0 SD A:MET225 4.2 22.9 0.5 C2 A:B5E402 4.2 38.2 1.0 C5 A:B5E402 4.3 36.7 1.0 C9 A:B5E402 4.4 37.8 1.0 CG A:MET225 4.4 40.4 0.5 CE A:MET221 4.5 32.7 1.0 C11 A:B5E402 4.6 34.4 1.0 CG A:MET225 4.6 21.3 0.5 C1 A:B5E402 4.9 36.9 1.0 CG1 A:ILE164 5.0 29.6 1.0 C3 A:B5E402 5.0 39.1 1.0 C10 A:B5E402 5.0 37.1 1.0 C4 A:B5E402 5.0 37.4 1.0

Fluorine binding site 5 out of 18 in the The Crystal Structure of CK2ALPHA in Complex with Compound 32


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of The Crystal Structure of CK2ALPHA in Complex with Compound 32 within 5.0Å range: probe atom residue distance (Å) B Occ A:F402 b:40.7 occ:1.00 F A:B5E402 0.0 40.7 1.0 C24 A:B5E402 1.3 38.4 1.0 F2 A:B5E402 2.1 41.1 1.0 F1 A:B5E402 2.1 36.3 1.0 C23 A:B5E402 2.4 35.8 1.0 C22 A:B5E402 2.7 33.9 1.0 CE A:MET221 3.3 32.7 1.0 C8 A:B5E402 3.7 37.2 1.0 CD1 A:ILE164 3.7 29.0 1.0 CG1 A:VAL162 3.9 27.8 1.0 C11 A:B5E402 4.1 34.4 1.0 CB A:VAL162 4.1 27.9 1.0 CA A:PRO159 4.3 22.9 1.0 C7 A:B5E402 4.4 37.0 1.0 CB A:PRO159 4.5 24.4 1.0 SD A:MET225 4.5 46.1 0.5 O A:PRO159 4.6 25.2 1.0 CE A:MET225 4.6 42.4 0.5 CE A:MET225 4.7 19.5 0.5 CG1 A:ILE164 4.7 29.6 1.0 C9 A:B5E402 4.8 37.8 1.0 O A:VAL162 4.8 30.4 1.0 SD A:MET221 4.8 35.9 1.0 SD A:MET225 4.8 22.9 0.5 CG2 A:VAL162 4.9 27.1 1.0 C10 A:B5E402 4.9 37.1 1.0 CD1 A:ILE140 5.0 30.7 1.0 C12 A:B5E402 5.0 32.9 1.0 C A:PRO159 5.0 23.5 1.0 C6 A:B5E402 5.0 37.8 1.0

Fluorine binding site 6 out of 18 in the The Crystal Structure of CK2ALPHA in Complex with Compound 32


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of The Crystal Structure of CK2ALPHA in Complex with Compound 32 within 5.0Å range: probe atom residue distance (Å) B Occ A:F402 b:36.3 occ:1.00 F1 A:B5E402 0.0 36.3 1.0 C24 A:B5E402 1.3 38.4 1.0 F A:B5E402 2.1 40.7 1.0 F2 A:B5E402 2.2 41.1 1.0 C23 A:B5E402 2.4 35.8 1.0 C8 A:B5E402 3.0 37.2 1.0 C7 A:B5E402 3.1 37.0 1.0 SD A:MET225 3.2 46.1 0.5 C2 A:B5E402 3.3 38.2 1.0 CE A:MET221 3.3 32.7 1.0 C1 A:B5E402 3.4 36.9 1.0 SD A:MET225 3.5 22.9 0.5 C22 A:B5E402 3.5 33.9 1.0 CG A:MET225 3.6 40.4 0.5 CE A:MET225 3.7 42.4 0.5 CG A:MET225 3.7 21.3 0.5 CE A:MET225 3.8 19.5 0.5 C6 A:B5E402 3.8 37.8 1.0 CB A:PRO159 3.9 24.4 1.0 CG A:PRO159 4.1 29.3 1.0 C3 A:B5E402 4.2 39.1 1.0 C9 A:B5E402 4.3 37.8 1.0 CA A:PRO159 4.4 22.9 1.0 C A:B5E402 4.5 38.1 1.0 C5 A:B5E402 4.6 36.7 1.0 C11 A:B5E402 4.7 34.4 1.0 C4 A:B5E402 4.8 37.4 1.0 SD A:MET221 4.8 35.9 1.0 CG A:MET221 4.9 33.0 1.0 C10 A:B5E402 4.9 37.1 1.0

Fluorine binding site 7 out of 18 in the The Crystal Structure of CK2ALPHA in Complex with Compound 32


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of The Crystal Structure of CK2ALPHA in Complex with Compound 32 within 5.0Å range: probe atom residue distance (Å) B Occ A:F403 b:36.5 occ:1.00 F2 A:B5E403 0.0 36.5 1.0 C24 A:B5E403 1.3 35.4 1.0 F1 A:B5E403 2.1 37.9 1.0 F A:B5E403 2.1 37.7 1.0 C23 A:B5E403 2.4 34.7 1.0 C8 A:B5E403 3.0 34.7 1.0 C7 A:B5E403 3.0 34.8 1.0 C2 A:B5E403 3.2 34.3 1.0 C1 A:B5E403 3.4 35.6 1.0 C22 A:B5E403 3.5 34.0 1.0 CD2 A:LEU41 3.6 35.6 1.0 C6 A:B5E403 3.7 35.0 1.0 CG A:LEU41 3.8 38.2 1.0 CG1 A:VAL67 3.8 28.7 1.0 CD1 A:LEU41 3.9 38.9 1.0 C3 A:B5E403 4.1 36.1 1.0 CD1 A:ILE69 4.3 35.1 1.0 C9 A:B5E403 4.3 34.3 1.0 C5 A:B5E403 4.5 34.0 1.0 CG1 A:ILE69 4.6 32.0 1.0 C4 A:B5E403 4.6 35.7 1.0 C11 A:B5E403 4.7 40.0 1.0 C A:B5E403 4.8 40.1 1.0 CB A:VAL67 4.8 29.2 1.0 CG2 A:VAL67 4.9 29.1 1.0 C10 A:B5E403 5.0 37.0 1.0

Fluorine binding site 8 out of 18 in the The Crystal Structure of CK2ALPHA in Complex with Compound 32


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of The Crystal Structure of CK2ALPHA in Complex with Compound 32 within 5.0Å range: probe atom residue distance (Å) B Occ A:F403 b:37.7 occ:1.00 F A:B5E403 0.0 37.7 1.0 C24 A:B5E403 1.3 35.4 1.0 F1 A:B5E403 2.1 37.9 1.0 F2 A:B5E403 2.1 36.5 1.0 C23 A:B5E403 2.4 34.7 1.0 C22 A:B5E403 2.7 34.0 1.0 CB A:TYR39 3.4 31.6 1.0 CD2 A:LEU41 3.6 35.6 1.0 O A:TYR39 3.6 40.0 1.0 C8 A:B5E403 3.7 34.7 1.0 CG A:LEU41 3.9 38.2 1.0 C A:TYR39 4.0 38.3 1.0 C11 A:B5E403 4.1 40.0 1.0 CA A:TYR39 4.3 32.0 1.0 O A:GLN36 4.3 36.6 1.0 CG2 A:VAL67 4.4 29.1 1.0 C7 A:B5E403 4.4 34.8 1.0 CG A:TYR39 4.4 32.0 1.0 CG1 A:VAL67 4.4 28.7 1.0 CD1 A:LEU41 4.7 38.9 1.0 N A:GLN40 4.7 35.1 1.0 N A:LEU41 4.7 36.9 1.0 CD2 A:TYR39 4.8 31.9 1.0 C9 A:B5E403 4.8 34.3 1.0 CB A:VAL67 4.9 29.2 1.0 O A:HOH572 4.9 48.1 1.0 C6 A:B5E403 4.9 35.0 1.0 C10 A:B5E403 5.0 37.0 1.0

Fluorine binding site 9 out of 18 in the The Crystal Structure of CK2ALPHA in Complex with Compound 32


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 9 of The Crystal Structure of CK2ALPHA in Complex with Compound 32 within 5.0Å range: probe atom residue distance (Å) B Occ A:F403 b:37.9 occ:1.00 F1 A:B5E403 0.0 37.9 1.0 C24 A:B5E403 1.3 35.4 1.0 F2 A:B5E403 2.1 36.5 1.0 F A:B5E403 2.1 37.7 1.0 C23 A:B5E403 2.3 34.7 1.0 C8 A:B5E403 3.0 34.7 1.0 C6 A:B5E403 3.2 35.0 1.0 C7 A:B5E403 3.2 34.8 1.0 C22 A:B5E403 3.4 34.0 1.0 CG2 A:VAL101 3.5 33.5 1.0 CG1 A:VAL67 4.0 28.7 1.0 C5 A:B5E403 4.1 34.0 1.0 C2 A:B5E403 4.1 34.3 1.0 C9 A:B5E403 4.3 34.3 1.0 CB A:TYR39 4.4 31.6 1.0 O A:GLN36 4.4 36.6 1.0 C11 A:B5E403 4.6 40.0 1.0 CB A:GLN36 4.6 31.0 1.0 CG2 A:VAL67 4.6 29.1 1.0 CD2 A:TYR39 4.7 31.9 1.0 CB A:ALA110 4.7 27.1 1.0 CB A:VAL101 4.7 34.1 1.0 CA A:GLN36 4.8 30.6 1.0 C4 A:B5E403 4.8 35.7 1.0 C3 A:B5E403 4.8 36.1 1.0 C1 A:B5E403 4.8 35.6 1.0 CG A:TYR39 4.9 32.0 1.0 CB A:VAL67 4.9 29.2 1.0 C10 A:B5E403 4.9 37.0 1.0 CD2 A:LEU41 5.0 35.6 1.0

Fluorine binding site 10 out of 18 in the The Crystal Structure of CK2ALPHA in Complex with Compound 32


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 10 of The Crystal Structure of CK2ALPHA in Complex with Compound 32 within 5.0Å range: probe atom residue distance (Å) B Occ B:F401 b:49.3 occ:1.00 F2 B:B5E401 0.0 49.3 1.0 C24 B:B5E401 1.3 48.2 1.0 F B:B5E401 2.1 51.0 1.0 F1 B:B5E401 2.1 50.6 1.0 C23 B:B5E401 2.4 43.3 1.0 C8 B:B5E401 3.0 43.9 1.0 C7 B:B5E401 3.2 47.2 1.0 C1 B:B5E401 3.2 50.0 1.0 C2 B:B5E401 3.2 49.2 1.0 C22 B:B5E401 3.4 38.6 1.0 C6 B:B5E401 4.1 48.1 1.0 C3 B:B5E401 4.1 48.8 1.0 C9 B:B5E401 4.3 42.9 1.0 C B:B5E401 4.5 51.8 1.0 C11 B:B5E401 4.6 38.5 1.0 C5 B:B5E401 4.8 46.9 1.0 C4 B:B5E401 4.9 47.0 1.0 C10 B:B5E401 4.9 41.2 1.0

J.Iegre, P.Brear, C.De Fusco, M.Yoshida, S.L.Mitchell, M.Rossmann, L.Carro, H.F.Sore, M.Hyvonen, D.R.Spring. Second-Generation CK2 Alpha Inhibitors Targeting the Alpha D Pocket. Chem Sci V. 9 3041 2018.
ISSN: ISSN 2041-6520
PubMed: 29732088
DOI: 10.1039/C7SC05122K