Chlorine in PDB 5otz: The Crystal Structure of CK2ALPHA in Complex with Compound 1

All present enzymatic activity of The Crystal Structure of CK2ALPHA in Complex with Compound 1:
2.7.11.1;

The structure of The Crystal Structure of CK2ALPHA in Complex with Compound 1, PDB code: 5otz 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)	54.22 / 1.46
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	58.721, 46.224, 63.327, 90.00, 112.58, 90.00
R / Rfree (%)	18.2 / 21.1

The structure of The Crystal Structure of CK2ALPHA in Complex with Compound 1 also contains other interesting chemical elements:

Fluorine

(F)

3 atoms

The binding sites of Chlorine atom in the The Crystal Structure of CK2ALPHA in Complex with Compound 1 (pdb code 5otz). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the The Crystal Structure of CK2ALPHA in Complex with Compound 1, PDB code: 5otz:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the The Crystal Structure of CK2ALPHA in Complex with Compound 1


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 1 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl404 b:24.0 occ:1.00 CL1 A:AUT404 0.0 24.0 1.0 C14 A:AUT404 1.7 17.1 1.0 C13 A:AUT404 2.7 16.9 1.0 C8 A:AUT404 2.7 17.7 1.0 C7 A:AUT404 3.1 16.9 1.0 N A:TYR125 3.6 13.3 1.0 C6 A:AUT404 3.6 19.4 1.0 CA A:TYR125 3.6 12.9 1.0 C2 A:AUT404 3.7 14.6 1.0 C A:LEU124 3.8 15.5 1.0 CB A:LEU124 3.8 17.9 1.0 SD A:MET225 3.8 18.1 1.0 CE A:MET225 3.8 15.8 1.0 C A:AUT404 3.9 19.8 1.0 C9 A:AUT404 4.0 14.1 1.0 C11 A:AUT404 4.0 16.7 1.0 O A:LEU124 4.0 15.3 1.0 CD1 A:LEU128 4.1 19.3 1.0 C1 A:AUT404 4.1 16.4 1.0 CB A:TYR125 4.2 14.7 1.0 CA A:LEU124 4.4 17.3 1.0 C10 A:AUT404 4.5 14.7 1.0 CD1 A:TYR125 4.5 20.0 1.0 CE1 A:PHE121 4.6 41.7 1.0 C5 A:AUT404 4.6 19.1 1.0 O A:PHE121 4.7 25.9 1.0 C3 A:AUT404 4.7 15.6 1.0 CD1 A:PHE121 4.8 40.3 1.0 CG A:TYR125 4.8 18.2 1.0 CG A:LEU128 4.9 17.7 1.0 C A:TYR125 5.0 14.9 1.0

Chlorine binding site 2 out of 4 in the The Crystal Structure of CK2ALPHA in Complex with Compound 1


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 1 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl404 b:18.9 occ:1.00 CL A:AUT404 0.0 18.9 1.0 C9 A:AUT404 1.7 14.1 1.0 C10 A:AUT404 2.7 14.7 1.0 C8 A:AUT404 2.7 17.7 1.0 CE A:MET221 2.9 19.5 1.0 C7 A:AUT404 3.0 16.9 1.0 C2 A:AUT404 3.5 14.6 1.0 CB A:VAL162 3.5 15.8 1.0 CG1 A:VAL162 3.6 15.6 1.0 C6 A:AUT404 3.6 19.4 1.0 CD1 A:ILE140 3.7 12.5 1.0 C1 A:AUT404 3.8 16.4 1.0 CG2 A:VAL162 3.9 14.8 1.0 C14 A:AUT404 4.0 17.1 1.0 C11 A:AUT404 4.0 16.7 1.0 CD1 A:ILE164 4.4 22.5 1.0 CA A:PRO159 4.4 12.2 1.0 C3 A:AUT404 4.4 15.6 1.0 C13 A:AUT404 4.5 16.9 1.0 C5 A:AUT404 4.5 19.1 1.0 SD A:MET221 4.6 22.0 1.0 O A:PRO159 4.7 12.9 1.0 O A:VAL162 4.8 15.9 1.0 CB A:PRO159 4.8 13.4 1.0 CG1 A:ILE140 4.9 9.7 1.0 C4 A:AUT404 4.9 17.7 1.0 CA A:VAL162 4.9 12.3 1.0

Chlorine binding site 3 out of 4 in the The Crystal Structure of CK2ALPHA in Complex with Compound 1


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 1 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl405 b:46.7 occ:1.00 CL1 A:AUT405 0.0 46.7 1.0 C14 A:AUT405 1.7 46.1 1.0 C13 A:AUT405 2.7 43.9 1.0 C8 A:AUT405 2.7 47.4 1.0 C9 A:AUT405 4.0 49.0 1.0 C11 A:AUT405 4.0 42.4 1.0 C10 A:AUT405 4.5 44.4 1.0 OD1 A:ASN270 4.7 41.0 1.0 CB A:ASN270 4.7 27.5 1.0 CG A:ASN270 4.8 46.0 1.0

Chlorine binding site 4 out of 4 in the The Crystal Structure of CK2ALPHA in Complex with Compound 1


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of The Crystal Structure of CK2ALPHA in Complex with Compound 1 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl405 b:54.3 occ:1.00 CL A:AUT405 0.0 54.3 1.0 C9 A:AUT405 1.7 49.0 1.0 C10 A:AUT405 2.7 44.4 1.0 C8 A:AUT405 2.7 47.4 1.0 C14 A:AUT405 4.0 46.1 1.0 C11 A:AUT405 4.0 42.4 1.0 C13 A:AUT405 4.5 43.9 1.0 O A:ASN270 4.6 33.0 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