Chlorine in PDB 5ouu: The Crystal Structure of CK2ALPHA in Complex with Compound 22

All present enzymatic activity of The Crystal Structure of CK2ALPHA in Complex with Compound 22:
2.7.11.1;

The structure of The Crystal Structure of CK2ALPHA in Complex with Compound 22, PDB code: 5ouu 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)	55.33 / 1.81
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	64.835, 67.949, 331.972, 90.00, 90.00, 90.00
R / Rfree (%)	18.6 / 20.3

The binding sites of Chlorine atom in the The Crystal Structure of CK2ALPHA in Complex with Compound 22 (pdb code 5ouu). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the The Crystal Structure of CK2ALPHA in Complex with Compound 22, PDB code: 5ouu:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the The Crystal Structure of CK2ALPHA in Complex with Compound 22


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of The Crystal Structure of CK2ALPHA in Complex with Compound 22 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl403 b:84.4 occ:0.50 CL A:AWN403 0.0 84.4 0.5 C14 A:AWN403 1.7 43.5 0.5 C A:AWN403 1.7 84.0 0.5 C15 A:AWN403 2.6 46.3 0.5 C13 A:AWN403 2.6 40.8 0.5 C1 A:AWN403 2.7 83.1 0.5 C15 A:AWN403 2.7 84.0 0.5 C16 A:AWN403 3.0 50.9 0.5 C16 A:AWN403 3.1 85.7 0.5 C21 A:AWN403 3.4 52.3 0.5 C17 A:AWN403 3.4 86.4 0.5 CE A:MET225 3.6 48.1 1.0 SD A:MET225 3.7 52.4 1.0 CD1 A:LEU128 3.7 59.0 1.0 C A:AWN403 3.8 43.1 0.5 C2 A:AWN403 3.8 37.7 0.5 C2 A:AWN403 4.0 82.2 0.5 C14 A:AWN403 4.0 82.2 0.5 C17 A:AWN403 4.0 55.3 0.5 C21 A:AWN403 4.1 86.8 0.5 CD2 A:PHE121 4.1 82.6 1.0 C1 A:AWN403 4.2 37.8 0.5 CG A:PHE121 4.3 79.7 1.0 N A:TYR125 4.5 88.9 1.0 CE2 A:PHE121 4.5 83.4 1.0 C13 A:AWN403 4.5 81.8 0.5 C20 A:AWN403 4.5 54.0 0.5 C18 A:AWN403 4.6 87.0 0.5 CB A:PHE121 4.7 78.5 1.0 CG A:LEU128 4.7 58.9 1.0 CA A:TYR125 4.7 88.4 1.0 CD1 A:PHE121 4.8 81.5 1.0 CB A:TYR125 4.8 89.7 1.0 CZ A:PHE121 4.9 82.4 1.0

Chlorine binding site 2 out of 3 in the The Crystal Structure of CK2ALPHA in Complex with Compound 22


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of The Crystal Structure of CK2ALPHA in Complex with Compound 22 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl403 b:53.4 occ:0.50 CL A:AWN403 0.0 53.4 0.5 C A:AWN403 1.7 43.1 0.5 C14 A:AWN403 1.7 82.2 0.5 C15 A:AWN403 2.5 84.0 0.5 C21 A:AWN403 2.6 86.8 0.5 C1 A:AWN403 2.7 37.8 0.5 CE A:MET221 2.7 29.7 1.0 C16 A:AWN403 2.7 85.7 0.5 C15 A:AWN403 2.7 46.3 0.5 C13 A:AWN403 2.8 81.8 0.5 C17 A:AWN403 2.9 55.3 0.5 C16 A:AWN403 3.1 50.9 0.5 CB A:VAL162 3.4 28.0 1.0 C20 A:AWN403 3.6 87.5 0.5 CA A:PRO159 3.7 22.4 1.0 CG1 A:VAL162 3.7 30.5 1.0 CG2 A:VAL162 3.8 26.3 1.0 C17 A:AWN403 3.8 86.4 0.5 C A:AWN403 3.8 84.0 0.5 C18 A:AWN403 3.9 57.6 0.5 C2 A:AWN403 4.0 37.7 0.5 C14 A:AWN403 4.0 43.5 0.5 C2 A:AWN403 4.0 82.2 0.5 CB A:PRO159 4.1 24.9 1.0 SD A:MET221 4.1 35.4 1.0 O A:PRO159 4.2 25.4 1.0 C21 A:AWN403 4.3 52.3 0.5 CD1 A:ILE140 4.3 25.9 1.0 C1 A:AWN403 4.4 83.1 0.5 CG A:PRO159 4.5 27.1 1.0 C13 A:AWN403 4.5 40.8 0.5 N A:PRO159 4.5 22.1 1.0 C19 A:AWN403 4.5 87.9 0.5 C A:PRO159 4.5 24.7 1.0 C18 A:AWN403 4.6 87.0 0.5 CA A:VAL162 4.8 23.8 1.0 CD1 A:ILE164 4.8 42.0 1.0 O A:VAL162 4.8 29.0 1.0 O A:LYS158 4.8 23.4 1.0 C19 A:AWN403 4.9 56.8 0.5 C A:LYS158 4.9 26.4 1.0

Chlorine binding site 3 out of 3 in the The Crystal Structure of CK2ALPHA in Complex with Compound 22


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of The Crystal Structure of CK2ALPHA in Complex with Compound 22 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl402 b:65.9 occ:0.50 CL B:AWN402 0.0 65.9 0.5 C B:AWN402 1.7 60.3 0.5 C1 B:AWN402 2.7 55.8 0.5 C15 B:AWN402 2.7 61.9 0.5 CE B:MET221 2.8 39.7 1.0 C21 B:AWN402 2.9 65.2 0.5 C16 B:AWN402 3.1 64.4 0.5 CB B:VAL162 3.4 39.6 1.0 CG1 B:VAL162 3.6 40.2 1.0 CA B:PRO159 3.7 31.9 1.0 CG2 B:VAL162 3.9 39.2 1.0 C2 B:AWN402 4.0 53.7 0.5 C14 B:AWN402 4.0 60.2 0.5 C20 B:AWN402 4.1 66.2 0.5 CB B:PRO159 4.1 33.6 1.0 O B:PRO159 4.2 35.2 1.0 CD1 B:ILE140 4.4 43.1 1.0 SD B:MET221 4.4 45.1 1.0 C17 B:AWN402 4.4 66.5 0.5 C13 B:AWN402 4.5 58.2 0.5 C B:PRO159 4.5 36.0 1.0 CG B:PRO159 4.6 38.4 1.0 N B:PRO159 4.6 32.2 1.0 CD1 B:ILE164 4.7 56.6 1.0 CA B:VAL162 4.8 34.2 1.0 O B:VAL162 4.8 37.2 1.0 O B:LYS158 4.9 35.4 1.0 SD B:MET225 4.9 54.8 0.5

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