Chlorine in PDB 5mp8: Crystal Structure of CK2ALPHA with ZT0432 Bound

All present enzymatic activity of Crystal Structure of CK2ALPHA with ZT0432 Bound:
2.7.11.1;

The structure of Crystal Structure of CK2ALPHA with ZT0432 Bound, PDB code: 5mp8 was solved by P.Brear, C.De Fusco, K.Georgiou, J.Iegre, 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)	47.16 / 1.92
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	65.170, 68.340, 331.450, 90.00, 90.00, 90.00
R / Rfree (%)	21.2 / 22.4

The structure of Crystal Structure of CK2ALPHA with ZT0432 Bound also contains other interesting chemical elements:

Magnesium

(Mg)

1 atom

The binding sites of Chlorine atom in the Crystal Structure of CK2ALPHA with ZT0432 Bound (pdb code 5mp8). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Crystal Structure of CK2ALPHA with ZT0432 Bound, PDB code: 5mp8:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Crystal Structure of CK2ALPHA with ZT0432 Bound


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of CK2ALPHA with ZT0432 Bound within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl406 b:64.7 occ:0.50 CL A:RKN406 0.0 64.7 0.5 C4 A:RKN406 1.7 49.1 0.5 C6 A:RKN406 1.7 49.2 0.5 C5 A:RKN406 2.6 49.0 0.5 C7 A:RKN406 2.7 43.9 0.5 C5 A:RKN406 2.7 49.0 0.5 C3 A:RKN406 2.7 46.9 0.5 C13 A:RKN406 2.8 49.8 0.5 C8 A:RKN406 2.9 49.1 0.5 CE A:MET221 2.9 18.1 1.0 C9 A:RKN406 3.0 50.4 0.5 C8 A:RKN406 3.1 49.1 0.5 CG1 A:VAL162 3.3 12.7 1.0 CB A:VAL162 3.3 13.4 1.0 CD1 A:ILE140 3.5 15.6 1.0 CG2 A:VAL162 3.8 12.0 1.0 C12 A:RKN406 3.8 53.9 0.5 C6 A:RKN406 3.9 49.2 0.5 C2 A:RKN406 4.0 44.8 0.5 C4 A:RKN406 4.0 49.1 0.5 C2 A:RKN406 4.0 44.8 0.5 C9 A:RKN406 4.0 50.4 0.5 C10 A:RKN406 4.1 52.5 0.5 CD1 A:ILE164 4.1 24.4 1.0 C13 A:RKN406 4.2 49.8 0.5 SD A:MET221 4.4 21.5 1.0 C7 A:RKN406 4.5 43.9 0.5 C3 A:RKN406 4.5 46.9 0.5 CA A:PRO159 4.5 10.7 1.0 CG1 A:ILE140 4.6 12.9 1.0 O A:VAL162 4.7 15.8 1.0 O A:PRO159 4.7 14.3 1.0 CA A:VAL162 4.7 10.9 1.0 C11 A:RKN406 4.7 52.9 0.5 C10 A:RKN406 4.8 52.5 0.5 C11 A:RKN406 5.0 52.9 0.5

Chlorine binding site 2 out of 3 in the Crystal Structure of CK2ALPHA with ZT0432 Bound


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of CK2ALPHA with ZT0432 Bound within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl406 b:64.7 occ:0.50 CL A:RKN406 0.0 64.7 0.5 C4 A:RKN406 1.5 49.1 0.5 C6 A:RKN406 1.7 49.2 0.5 C3 A:RKN406 2.3 46.9 0.5 C5 A:RKN406 2.6 49.0 0.5 C7 A:RKN406 2.7 43.9 0.5 C5 A:RKN406 2.7 49.0 0.5 C9 A:RKN406 3.1 50.4 0.5 C8 A:RKN406 3.1 49.1 0.5 C8 A:RKN406 3.1 49.1 0.5 C13 A:RKN406 3.1 49.8 0.5 CE A:MET225 3.2 31.1 1.0 CD2 A:LEU124 3.6 57.9 1.0 C2 A:RKN406 3.6 44.8 0.5 SD A:MET225 3.7 33.5 1.0 C6 A:RKN406 3.8 49.2 0.5 CD1 A:LEU128 3.9 47.7 1.0 CG A:LEU124 3.9 53.7 1.0 C2 A:RKN406 4.0 44.8 0.5 C4 A:RKN406 4.0 49.1 0.5 CB A:LEU124 4.1 49.3 1.0 C10 A:RKN406 4.2 52.5 0.5 C7 A:RKN406 4.2 43.9 0.5 C13 A:RKN406 4.3 49.8 0.5 C9 A:RKN406 4.3 50.4 0.5 C12 A:RKN406 4.3 53.9 0.5 N A:TYR125 4.5 48.1 1.0 C3 A:RKN406 4.5 46.9 0.5 CD1 A:PHE121 4.6 46.7 1.0 C A:LEU124 4.6 52.0 1.0 CG A:LEU128 4.7 47.6 1.0 CE1 A:PHE121 4.7 47.3 1.0 CA A:TYR125 4.8 47.9 1.0 CG A:MET225 4.8 26.0 1.0 C1 A:RKN406 4.8 43.6 0.5 O A:PHE121 4.9 46.4 1.0

Chlorine binding site 3 out of 3 in the Crystal Structure of CK2ALPHA with ZT0432 Bound


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of CK2ALPHA with ZT0432 Bound within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl405 b:89.7 occ:1.00 CL B:RKN405 0.0 89.7 1.0 C6 B:RKN405 1.7 84.0 1.0 C5 B:RKN405 2.6 81.6 1.0 C7 B:RKN405 2.7 81.8 1.0 C8 B:RKN405 2.9 80.0 1.0 C9 B:RKN405 3.0 79.9 1.0 CG1 B:VAL162 3.3 28.3 1.0 CE B:MET221 3.5 33.5 1.0 CD1 B:ILE164 3.5 48.8 1.0 CB B:VAL162 3.5 28.2 1.0 CD1 B:ILE140 3.7 41.7 1.0 C13 B:RKN405 3.8 79.6 1.0 C4 B:RKN405 3.9 81.1 1.0 C10 B:RKN405 4.0 79.7 1.0 C2 B:RKN405 4.0 80.4 1.0 CG2 B:VAL162 4.2 28.1 1.0 C3 B:RKN405 4.4 80.4 1.0 CG1 B:ILE164 4.6 40.8 1.0 O B:VAL162 4.6 29.5 1.0 C12 B:RKN405 4.6 80.1 1.0 C11 B:RKN405 4.7 79.6 1.0 CA B:PRO159 4.7 26.4 1.0 O B:PRO159 4.8 27.2 1.0 CD1 B:LEU171 4.8 37.1 1.0 CG1 B:ILE140 4.8 31.4 1.0 CA B:VAL162 4.8 24.1 1.0

C.De Fusco, P.Brear, J.Iegre, K.H.Georgiou, H.F.Sore, M.Hyvonen, D.R.Spring. A Fragment-Based Approach Leading to the Discovery of A Novel Binding Site and the Selective CK2 Inhibitor CAM4066. Bioorg. Med. Chem. V. 25 3471 2017.
ISSN: ESSN 1464-3391
PubMed: 28495381
DOI: 10.1016/J.BMC.2017.04.037