Chlorine in PDB 5os7: The Crystal Structure of CK2ALPHA in Complex with Compound 4

All present enzymatic activity of The Crystal Structure of CK2ALPHA in Complex with Compound 4:
2.7.11.1;

The structure of The Crystal Structure of CK2ALPHA in Complex with Compound 4, PDB code: 5os7 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)	55.54 / 1.66
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	64.739, 68.840, 333.258, 90.00, 90.00, 90.00
R / Rfree (%)	22.1 / 24.8

The binding sites of Chlorine atom in the The Crystal Structure of CK2ALPHA in Complex with Compound 4 (pdb code 5os7). 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 4, PDB code: 5os7:
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 4


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 4 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl402 b:46.9 occ:1.00 CL B:A8Q402 0.0 46.9 1.0 C15 B:A8Q402 1.7 34.1 1.0 C14 B:A8Q402 2.7 29.6 1.0 C9 B:A8Q402 2.7 26.5 1.0 C8 B:A8Q402 3.2 25.8 1.0 CE B:MET225 3.3 27.1 1.0 CD1 B:LEU128 3.5 40.0 1.0 CD1 B:PHE121 3.5 38.8 1.0 C3 B:A8Q402 3.8 25.5 1.0 C B:A8Q402 3.9 22.5 1.0 C1 B:A8Q402 3.9 24.2 1.0 C7 B:A8Q402 3.9 22.6 1.0 CB B:LEU124 3.9 38.5 1.0 C12 B:A8Q402 4.0 24.9 1.0 CD1 B:LEU124 4.0 45.2 1.0 C10 B:A8Q402 4.0 26.0 1.0 CA B:PHE121 4.1 34.9 1.0 CE1 B:PHE121 4.1 39.2 1.0 CG B:PHE121 4.2 36.4 1.0 O B:PHE121 4.4 38.9 1.0 CB B:PHE121 4.4 35.8 1.0 C11 B:A8Q402 4.5 24.4 1.0 CG B:LEU124 4.6 44.0 1.0 C B:PHE121 4.7 39.6 1.0 CD1 B:ILE164 4.8 20.2 1.0 CG B:LEU128 4.8 39.6 1.0 C4 B:A8Q402 4.8 23.6 1.0 SD B:MET225 4.8 29.8 1.0 N B:TYR125 4.9 36.2 1.0 C6 B:A8Q402 5.0 19.9 1.0

Chlorine binding site 2 out of 3 in the The Crystal Structure of CK2ALPHA in Complex with Compound 4


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 4 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl404 b:47.3 occ:1.00 CL A:A8Q404 0.0 47.3 1.0 C15 A:A8Q404 1.7 34.1 1.0 C14 A:A8Q404 2.7 28.7 1.0 C9 A:A8Q404 2.8 25.5 1.0 C8 A:A8Q404 3.2 26.0 1.0 CE A:MET225 3.4 25.7 1.0 CE1 A:PHE121 3.8 74.0 1.0 C7 A:A8Q404 3.8 25.9 1.0 CD1 A:LEU128 3.8 41.8 1.0 CD2 A:LEU124 3.8 68.2 1.0 CZ A:PHE121 3.8 72.8 1.0 C3 A:A8Q404 3.8 25.8 1.0 CD1 A:PHE121 4.0 73.1 1.0 C A:A8Q404 4.0 23.4 1.0 C12 A:A8Q404 4.0 21.1 1.0 C10 A:A8Q404 4.0 19.2 1.0 CE2 A:PHE121 4.0 74.8 1.0 C1 A:A8Q404 4.1 25.3 1.0 CG A:PHE121 4.2 69.8 1.0 CD2 A:PHE121 4.2 72.0 1.0 CB A:LEU124 4.4 62.8 1.0 CG A:LEU124 4.4 66.7 1.0 C11 A:A8Q404 4.5 17.2 1.0 O A:PHE121 4.6 72.5 1.0 C6 A:A8Q404 4.8 25.6 1.0 C4 A:A8Q404 4.9 28.1 1.0 SD A:MET225 4.9 27.8 1.0 CA A:PHE121 4.9 66.1 1.0

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


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 4 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl405 b:37.4 occ:1.00 CL A:A8Q405 0.0 37.4 1.0 C15 A:A8Q405 1.7 29.2 1.0 C14 A:A8Q405 2.7 26.1 1.0 C9 A:A8Q405 2.7 24.0 1.0 C8 A:A8Q405 3.1 23.8 1.0 C7 A:A8Q405 3.4 22.7 1.0 CD2 A:LEU41 4.0 25.5 1.0 C3 A:A8Q405 4.0 24.0 1.0 C12 A:A8Q405 4.0 24.9 1.0 C10 A:A8Q405 4.0 20.9 1.0 CG1 A:VAL67 4.2 15.4 1.0 CG A:LEU41 4.3 24.8 1.0 C6 A:A8Q405 4.4 19.4 1.0 C11 A:A8Q405 4.5 24.2 1.0 CD1 A:LEU41 4.5 25.4 1.0 O A:GLN36 4.6 18.1 1.0 CB A:TYR39 4.6 14.6 1.0 C1 A:A8Q405 4.6 25.8 1.0 C2 A:A8Q405 4.6 29.3 1.0 CG2 A:VAL101 4.7 19.7 1.0 O A:TYR39 4.7 19.6 1.0 CG2 A:VAL67 4.8 15.1 1.0 CB A:GLN36 4.9 18.2 1.0 C4 A:A8Q405 4.9 22.3 1.0 CB A:VAL67 5.0 15.7 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