Bromine in PDB 7qgc: H. Sapiens CK2 Kinase Alpha Subunit in Complex with the Atp- Competitive Inhibitor 5,6-Dibromobenzotriazole at pH 5.5

All present enzymatic activity of H. Sapiens CK2 Kinase Alpha Subunit in Complex with the Atp- Competitive Inhibitor 5,6-Dibromobenzotriazole at pH 5.5:
2.7.11.1;

The structure of H. Sapiens CK2 Kinase Alpha Subunit in Complex with the Atp- Competitive Inhibitor 5,6-Dibromobenzotriazole at pH 5.5, PDB code: 7qgc was solved by M.Winiewska-Szajewska, H.Czapinska, M.Kaus-Drobek, A.Piasecka, K.Mieczkowska, M.Dadlez, M.Bochtler, J.Poznanski, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.10 / 2.55
Space group	P 42 21 2
Cell size a, b, c (Å), α, β, γ (°)	127.472, 127.472, 60.987, 90, 90, 90
R / Rfree (%)	17.1 / 23.2

The binding sites of Bromine atom in the H. Sapiens CK2 Kinase Alpha Subunit in Complex with the Atp- Competitive Inhibitor 5,6-Dibromobenzotriazole at pH 5.5 (pdb code 7qgc). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 2 binding sites of Bromine where determined in the H. Sapiens CK2 Kinase Alpha Subunit in Complex with the Atp- Competitive Inhibitor 5,6-Dibromobenzotriazole at pH 5.5, PDB code: 7qgc:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in the H. Sapiens CK2 Kinase Alpha Subunit in Complex with the Atp- Competitive Inhibitor 5,6-Dibromobenzotriazole at pH 5.5


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of H. Sapiens CK2 Kinase Alpha Subunit in Complex with the Atp- Competitive Inhibitor 5,6-Dibromobenzotriazole at pH 5.5 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br401 b:57.9 occ:1.00 BR1 A:7M0401 0.0 57.9 1.0 C1 A:7M0401 1.9 48.3 1.0 C4 A:7M0401 2.9 47.0 1.0 C2 A:7M0401 2.9 44.1 1.0 BR2 A:7M0401 3.3 43.8 1.0 CG1 A:VAL66 3.9 30.8 1.0 CE A:MET163 3.9 47.7 1.0 CG1 A:VAL53 4.1 46.8 1.0 CG2 A:VAL116 4.1 50.9 1.0 C6 A:7M0401 4.1 43.4 1.0 C3 A:7M0401 4.2 41.7 1.0 OD1 A:ASN118 4.5 69.1 1.0 SD A:MET163 4.5 46.1 1.0 CD1 A:LEU45 4.5 46.5 0.5 CG A:MET163 4.5 43.2 1.0 CD A:ARG47 4.6 47.9 0.5 O A:HOH714 4.6 41.1 0.5 CG2 A:VAL66 4.6 29.9 1.0 C7 A:7M0401 4.7 41.4 1.0 CD1 A:LEU45 4.7 50.6 0.5 CD1 A:ILE174 4.7 27.1 1.0 CB A:VAL66 4.8 30.8 1.0 NE A:ARG47 5.0 46.2 0.5

Bromine binding site 2 out of 2 in the H. Sapiens CK2 Kinase Alpha Subunit in Complex with the Atp- Competitive Inhibitor 5,6-Dibromobenzotriazole at pH 5.5


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of H. Sapiens CK2 Kinase Alpha Subunit in Complex with the Atp- Competitive Inhibitor 5,6-Dibromobenzotriazole at pH 5.5 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br401 b:43.8 occ:1.00 BR2 A:7M0401 0.0 43.8 1.0 C2 A:7M0401 1.9 44.1 1.0 C3 A:7M0401 2.8 41.7 1.0 C1 A:7M0401 2.8 48.3 1.0 BR1 A:7M0401 3.3 57.9 1.0 CD1 A:ILE95 3.5 29.8 1.0 CG2 A:VAL116 3.7 50.9 1.0 CB A:PHE113 3.8 27.2 1.0 CG1 A:ILE95 3.8 29.2 1.0 CG1 A:VAL66 4.0 30.8 1.0 CB A:VAL66 4.0 30.8 1.0 O A:GLU114 4.0 35.2 0.6 C7 A:7M0401 4.1 41.4 1.0 CG A:PHE113 4.1 26.7 1.0 C4 A:7M0401 4.1 47.0 1.0 CG2 A:VAL66 4.2 29.9 1.0 O A:GLU114 4.3 36.1 0.5 CD2 A:PHE113 4.4 26.7 1.0 CG2 A:ILE174 4.5 27.7 1.0 CG1 A:VAL116 4.6 51.4 1.0 C6 A:7M0401 4.6 43.4 1.0 CB A:VAL116 4.8 50.8 1.0 CD1 A:PHE113 4.8 26.7 1.0

M.Winiewska-Szajewska, H.Czapinska, M.Kaus-Drobek, A.Fricke, K.Mieczkowska, M.Dadlez, M.Bochtler, J.Poznanski. Competition Between Electrostatic Interactions and Halogen Bonding in the Protein-Ligand System: Structural and Thermodynamic Studies of 5,6-Dibromobenzotriazole-HCK2 Alpha Complexes. Sci Rep V. 12 18964 2022.
ISSN: ESSN 2045-2322
PubMed: 36347916
DOI: 10.1038/S41598-022-23611-0