Bromine in PDB 5mow: 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: 5mow 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)	55.87 / 1.86
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	64.402, 68.693, 335.223, 90.00, 90.00, 90.00
R / Rfree (%)	19 / 20.4

The binding sites of Bromine atom in the Crystal Structure of CK2ALPHA with ZT0432 Bound (pdb code 5mow). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total only one binding site of Bromine was determined in the Crystal Structure of CK2ALPHA with ZT0432 Bound, PDB code: 5mow:

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


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Crystal Structure of CK2ALPHA with ZT0432 Bound within 5.0Å range: probe atom residue distance (Å) B Occ A:Br401 b:61.6 occ:1.00 BR A:BR9401 0.0 61.6 1.0 C2 A:BR9401 1.9 45.5 1.0 C1 A:BR9401 2.8 41.7 1.0 C3 A:BR9401 2.9 39.2 1.0 O A:HOH633 3.6 32.6 1.0 CG1 A:ILE95 3.8 24.6 1.0 CB A:PHE113 3.9 25.9 1.0 CG A:PHE113 3.9 25.8 1.0 CG2 A:ILE174 3.9 21.3 1.0 CG1 A:VAL66 3.9 31.2 1.0 CD2 A:PHE113 4.0 26.8 1.0 CD1 A:ILE95 4.1 28.6 1.0 N1 A:BR9401 4.1 40.7 1.0 C A:BR9401 4.1 42.9 1.0 CB A:ILE174 4.2 21.2 1.0 CB A:VAL66 4.4 31.6 1.0 CD1 A:ILE174 4.5 21.1 1.0 CD1 A:PHE113 4.5 26.8 1.0 C4 A:BR9401 4.6 40.5 1.0 CE2 A:PHE113 4.6 29.5 1.0 O A:GLU114 4.7 32.6 1.0 O A:HOH658 4.7 49.0 1.0 CB A:ILE95 4.9 24.8 1.0 CG2 A:VAL66 5.0 31.2 1.0 CG1 A:ILE174 5.0 21.1 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