Chlorine in PDB 5ork: The Crystal Structure of CK2ALPHA in Complex with Compound 6

All present enzymatic activity of The Crystal Structure of CK2ALPHA in Complex with Compound 6:
2.7.11.1;

The structure of The Crystal Structure of CK2ALPHA in Complex with Compound 6, PDB code: 5ork 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)	166.04 / 2.14
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	64.980, 68.738, 332.075, 90.00, 90.00, 90.00
R / Rfree (%)	21.6 / 24.3

The structure of The Crystal Structure of CK2ALPHA in Complex with Compound 6 also contains other interesting chemical elements:

Fluorine	(F)	1 atom
Magnesium	(Mg)	2 atoms

The binding sites of Chlorine atom in the The Crystal Structure of CK2ALPHA in Complex with Compound 6 (pdb code 5ork). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the The Crystal Structure of CK2ALPHA in Complex with Compound 6, PDB code: 5ork:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the The Crystal Structure of CK2ALPHA in Complex with Compound 6


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 6 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl404 b:72.9 occ:1.00 CL A:A4T404 0.0 72.9 1.0 C11 A:A4T404 1.7 61.8 1.0 C12 A:A4T404 2.7 56.4 1.0 C4 A:A4T404 2.7 63.3 1.0 C5 A:A4T404 3.1 66.3 1.0 CG1 A:VAL162 3.1 36.4 1.0 CE A:MET221 3.2 45.3 1.0 CB A:VAL162 3.3 36.8 1.0 C10 A:A4T404 3.4 68.3 1.0 F A:A4T404 3.5 68.2 1.0 CD1 A:ILE140 3.6 32.2 1.0 CD1 A:ILE164 3.7 48.0 1.0 C6 A:A4T404 3.9 67.4 1.0 CG2 A:VAL162 3.9 36.1 1.0 C1 A:A4T404 4.0 57.0 1.0 C3 A:A4T404 4.0 62.8 1.0 C9 A:A4T404 4.3 70.3 1.0 C2 A:A4T404 4.5 59.2 1.0 CA A:PRO159 4.5 36.5 1.0 CG1 A:ILE164 4.6 46.9 1.0 O A:VAL162 4.6 36.7 1.0 CG1 A:ILE140 4.7 34.8 1.0 CA A:VAL162 4.7 34.1 1.0 O A:PRO159 4.7 36.9 1.0 C7 A:A4T404 4.8 71.5 1.0 SD A:MET221 4.8 48.5 1.0 CB A:PRO159 4.9 38.9 1.0 C8 A:A4T404 4.9 71.4 1.0 CD1 A:LEU171 4.9 39.8 1.0

Chlorine binding site 2 out of 2 in the The Crystal Structure of CK2ALPHA in Complex with Compound 6


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 6 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl405 b:69.9 occ:1.00 CG A:ARG8 3.7 55.1 1.0 N A:ARG8 3.7 35.7 1.0 NE A:ARG8 3.8 62.9 1.0 CA A:SER7 4.1 42.8 1.0 CD A:ARG8 4.2 54.6 1.0 C A:SER7 4.2 40.5 1.0 NE2 A:GLN310 4.2 48.0 1.0 O A:PRO6 4.3 53.9 1.0 CB A:ARG8 4.6 36.9 1.0 CA A:ARG8 4.6 37.4 1.0 N A:SER7 4.7 45.7 1.0 C A:PRO6 4.8 54.0 1.0 CZ A:ARG8 4.8 78.1 1.0 O A:ARG8 4.8 40.1 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