Chlorine in PDB 7qge: H. Sapiens CK2 Kinase Alpha Subunit in Complex with the Atp- Competitive Inhibitor 5,6,7,8-Tetrabromobenzotriazole (Tbbt) at pH 8.5

Enzymatic activity of H. Sapiens CK2 Kinase Alpha Subunit in Complex with the Atp- Competitive Inhibitor 5,6,7,8-Tetrabromobenzotriazole (Tbbt) at pH 8.5

All present enzymatic activity of H. Sapiens CK2 Kinase Alpha Subunit in Complex with the Atp- Competitive Inhibitor 5,6,7,8-Tetrabromobenzotriazole (Tbbt) at pH 8.5:
2.7.11.1;

Protein crystallography data

The structure of H. Sapiens CK2 Kinase Alpha Subunit in Complex with the Atp- Competitive Inhibitor 5,6,7,8-Tetrabromobenzotriazole (Tbbt) at pH 8.5, PDB code: 7qge 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) 45.20 / 2.27
Space group P 42 21 2
Cell size a, b, c (Å), α, β, γ (°) 127.839, 127.839, 61.231, 90, 90, 90
R / Rfree (%) 17.1 / 20.5

Other elements in 7qge:

The structure of H. Sapiens CK2 Kinase Alpha Subunit in Complex with the Atp- Competitive Inhibitor 5,6,7,8-Tetrabromobenzotriazole (Tbbt) at pH 8.5 also contains other interesting chemical elements:

Bromine (Br) 8 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the H. Sapiens CK2 Kinase Alpha Subunit in Complex with the Atp- Competitive Inhibitor 5,6,7,8-Tetrabromobenzotriazole (Tbbt) at pH 8.5 (pdb code 7qge). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the H. Sapiens CK2 Kinase Alpha Subunit in Complex with the Atp- Competitive Inhibitor 5,6,7,8-Tetrabromobenzotriazole (Tbbt) at pH 8.5, PDB code: 7qge:

Chlorine binding site 1 out of 1 in 7qge

Go back to Chlorine Binding Sites List in 7qge
Chlorine binding site 1 out of 1 in the H. Sapiens CK2 Kinase Alpha Subunit in Complex with the Atp- Competitive Inhibitor 5,6,7,8-Tetrabromobenzotriazole (Tbbt) at pH 8.5


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of H. Sapiens CK2 Kinase Alpha Subunit in Complex with the Atp- Competitive Inhibitor 5,6,7,8-Tetrabromobenzotriazole (Tbbt) at pH 8.5 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl402

b:52.3
occ:1.00
 N A:HIS160 3.3 47.3 0.5
N A:HIS160 3.3 47.1 0.6
ND1 A:HIS160 3.4 55.0 0.5
CB A:HIS160 3.5 50.8 0.5
CB A:HIS160 3.5 50.9 0.6
CD A:PRO159 3.6 43.7 1.0
CD A:LYS122 3.8 63.5 0.6
CD A:LYS158 3.8 42.1 1.0
CG A:HIS160 3.9 53.8 0.5
N A:PRO159 3.9 43.3 1.0
CB A:LYS158 3.9 40.7 1.0
CG A:LYS158 3.9 41.3 1.0
CZ A:PHE121 3.9 85.3 0.5
CA A:HIS160 4.0 48.6 0.5
CA A:HIS160 4.0 48.6 0.6
CE1 A:PHE121 4.1 85.1 0.5
CB A:PRO159 4.1 46.1 1.0
C A:PRO159 4.3 46.1 1.0
CG A:PRO159 4.3 45.6 1.0
CA A:PRO159 4.3 45.2 1.0
NZ A:LYS122 4.4 65.5 0.6
CE A:LYS158 4.4 43.6 1.0
C A:LYS158 4.5 41.4 1.0
CE2 A:PHE197 4.5 39.2 1.0
CE A:LYS122 4.5 64.9 0.6
CE1 A:HIS160 4.6 56.5 0.5
CG A:LYS122 4.6 62.4 0.6
CE2 A:PHE121 4.6 85.3 0.5
CB A:LYS122 4.7 61.0 0.6
CA A:LYS158 4.8 40.3 1.0
CZ A:PHE197 4.8 39.4 1.0
CG A:HIS160 4.8 53.3 0.6
CD1 A:PHE121 5.0 85.1 0.5
O A:HOH836 5.0 53.6 1.0

Reference:

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
Page generated: Tue Jul 30 03:13:28 2024

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