Chlorine in PDB 5orj: The Crystal Structure of CK2ALPHA in Complex with Compound 3

All present enzymatic activity of The Crystal Structure of CK2ALPHA in Complex with Compound 3:
2.7.11.1;

The structure of The Crystal Structure of CK2ALPHA in Complex with Compound 3, PDB code: 5orj 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)	29.14 / 1.99
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	64.790, 68.597, 333.660, 90.00, 90.00, 90.00
R / Rfree (%)	20 / 22.1

The structure of The Crystal Structure of CK2ALPHA in Complex with Compound 3 also contains other interesting chemical elements:

Magnesium

(Mg)

5 atoms

The binding sites of Chlorine atom in the The Crystal Structure of CK2ALPHA in Complex with Compound 3 (pdb code 5orj). 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 3, PDB code: 5orj:
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 3


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 3 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl404 b:83.2 occ:1.00 CL B:A4Q404 0.0 83.2 1.0 C14 B:A4Q404 1.7 75.1 1.0 C13 B:A4Q404 2.7 68.7 1.0 C8 B:A4Q404 2.7 75.2 1.0 C7 B:A4Q404 3.1 77.1 1.0 CG1 B:VAL162 3.2 49.6 1.0 CE B:MET221 3.2 55.3 1.0 CB B:VAL162 3.3 50.1 1.0 CD1 B:ILE140 3.5 50.1 1.0 C6 B:A4Q404 3.5 77.6 1.0 CG2 B:VAL162 3.8 49.7 1.0 C2 B:A4Q404 3.8 78.5 1.0 CD1 B:ILE164 4.0 67.1 1.0 C11 B:A4Q404 4.0 66.3 1.0 C9 B:A4Q404 4.0 73.5 1.0 C1 B:A4Q404 4.2 79.7 1.0 C10 B:A4Q404 4.5 69.7 1.0 C5 B:A4Q404 4.5 76.9 1.0 CA B:PRO159 4.5 47.9 1.0 CG1 B:ILE140 4.6 50.5 1.0 C3 B:A4Q404 4.7 78.0 1.0 CA B:VAL162 4.7 46.0 1.0 O B:VAL162 4.7 50.0 1.0 O B:PRO159 4.8 47.4 1.0 SD B:MET221 4.8 59.2 1.0 CG1 B:ILE164 4.8 59.6 1.0 CD1 B:LEU171 4.9 52.5 1.0 C4 B:A4Q404 5.0 76.8 1.0

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


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 3 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl405 b:71.5 occ:1.00 CL A:A4Q405 0.0 71.5 1.0 C14 A:A4Q405 1.7 54.2 1.0 C13 A:A4Q405 2.7 49.2 1.0 C8 A:A4Q405 2.7 53.7 1.0 C7 A:A4Q405 3.1 54.8 1.0 CG1 A:VAL162 3.1 35.1 1.0 CB A:VAL162 3.3 33.5 1.0 CE A:MET221 3.3 41.4 1.0 CD1 A:ILE140 3.6 36.5 1.0 C6 A:A4Q405 3.6 56.2 1.0 C2 A:A4Q405 3.7 57.1 1.0 CG2 A:VAL162 3.8 32.2 1.0 CD1 A:ILE164 3.8 45.2 1.0 C11 A:A4Q405 4.0 52.9 1.0 C9 A:A4Q405 4.0 54.0 1.0 C1 A:A4Q405 4.0 60.3 1.0 C10 A:A4Q405 4.5 54.2 1.0 C5 A:A4Q405 4.6 57.8 1.0 C3 A:A4Q405 4.6 56.3 1.0 CA A:PRO159 4.6 29.0 1.0 O A:VAL162 4.6 34.6 1.0 CA A:VAL162 4.7 29.9 1.0 CG1 A:ILE140 4.7 33.0 1.0 CG1 A:ILE164 4.7 42.1 1.0 O A:PRO159 4.8 34.2 1.0 CD1 A:LEU171 4.9 37.2 1.0 SD A:MET221 4.9 43.6 1.0 C A:VAL162 5.0 36.0 1.0 C4 A:A4Q405 5.0 58.3 1.0

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


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 3 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl406 b:75.9 occ:1.00 CL A:A4Q406 0.0 75.9 1.0 C14 A:A4Q406 1.7 74.5 1.0 C13 A:A4Q406 2.7 73.4 1.0 C8 A:A4Q406 2.7 73.7 1.0 C7 A:A4Q406 3.1 71.2 1.0 C6 A:A4Q406 3.4 68.8 1.0 CD2 A:LEU41 3.8 56.0 1.0 CG1 A:VAL67 3.9 42.1 1.0 C11 A:A4Q406 4.0 75.6 1.0 C9 A:A4Q406 4.0 74.2 1.0 C2 A:A4Q406 4.0 69.7 1.0 CG2 A:VAL67 4.3 43.9 1.0 CG A:LEU41 4.3 54.2 1.0 CB A:TYR39 4.3 46.7 1.0 C10 A:A4Q406 4.5 74.7 1.0 O A:GLN36 4.5 53.5 1.0 C1 A:A4Q406 4.5 70.6 1.0 C5 A:A4Q406 4.5 67.7 1.0 CB A:VAL67 4.6 43.5 1.0 CD1 A:LEU41 4.7 55.4 1.0 O A:TYR39 4.7 54.9 1.0 CG2 A:VAL101 4.7 52.9 1.0 CB A:GLN36 4.9 59.3 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