Chlorine in PDB 6tlo: Human CK2 Kinase Alpha Subunit in Complex with the Atp-Competitive Inhibitor 4,5,6-Tribromobenzotriazole

All present enzymatic activity of Human CK2 Kinase Alpha Subunit in Complex with the Atp-Competitive Inhibitor 4,5,6-Tribromobenzotriazole:
2.7.11.1;

The structure of Human CK2 Kinase Alpha Subunit in Complex with the Atp-Competitive Inhibitor 4,5,6-Tribromobenzotriazole, PDB code: 6tlo was solved by H.Czapinska, A.Piasecka, M.Winiewska-Szajewska, M.Bochtler, J.Poznanski, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	44.38 / 1.69
Space group	P 42 21 2
Cell size a, b, c (Å), α, β, γ (°)	129.008, 129.008, 61.144, 90.00, 90.00, 90.00
R / Rfree (%)	14.9 / 17.1

The structure of Human CK2 Kinase Alpha Subunit in Complex with the Atp-Competitive Inhibitor 4,5,6-Tribromobenzotriazole also contains other interesting chemical elements:

Bromine	(Br)	9 atoms
Sodium	(Na)	1 atom

The binding sites of Chlorine atom in the Human CK2 Kinase Alpha Subunit in Complex with the Atp-Competitive Inhibitor 4,5,6-Tribromobenzotriazole (pdb code 6tlo). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Human CK2 Kinase Alpha Subunit in Complex with the Atp-Competitive Inhibitor 4,5,6-Tribromobenzotriazole, PDB code: 6tlo:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Human CK2 Kinase Alpha Subunit in Complex with the Atp-Competitive Inhibitor 4,5,6-Tribromobenzotriazole


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Human CK2 Kinase Alpha Subunit in Complex with the Atp-Competitive Inhibitor 4,5,6-Tribromobenzotriazole within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl404 b:39.8 occ:1.00 ND1 A:HIS160 3.0 37.0 0.4 N A:HIS160 3.4 28.5 0.4 N A:HIS160 3.4 28.5 0.6 O A:HOH738 3.5 60.9 1.0 CD A:PRO159 3.5 26.9 1.0 CB A:HIS160 3.6 32.4 0.6 O A:HOH1033 3.6 64.6 1.0 CG A:HIS160 3.6 34.9 0.4 CB A:HIS160 3.7 32.0 0.4 CE A:LYS122 3.8 50.4 1.0 N A:PRO159 3.8 25.2 1.0 CD A:LYS158 3.9 29.6 1.0 CE1 A:HIS160 3.9 37.9 0.4 CB A:LYS158 3.9 25.1 1.0 CG A:LYS158 4.0 26.7 1.0 CD A:LYS122 4.0 46.6 1.0 CA A:HIS160 4.1 29.8 0.6 CB A:PRO159 4.1 27.7 1.0 CA A:HIS160 4.1 29.7 0.4 CG A:PRO159 4.1 28.0 1.0 C A:PRO159 4.3 27.0 1.0 CA A:PRO159 4.3 27.1 1.0 CE2 A:PHE197 4.3 25.5 1.0 C A:LYS158 4.4 25.4 1.0 CG A:LYS122 4.6 42.9 1.0 CD2 A:HIS160 4.7 36.6 0.4 CG A:HIS160 4.7 35.1 0.6 CE A:LYS158 4.7 32.6 1.0 CZ A:PHE197 4.7 24.9 1.0 CA A:LYS158 4.7 24.8 1.0 NE2 A:HIS160 4.8 37.6 0.4 O A:HOH969 4.9 40.5 1.0 CB A:LYS122 4.9 39.6 1.0

Chlorine binding site 2 out of 2 in the Human CK2 Kinase Alpha Subunit in Complex with the Atp-Competitive Inhibitor 4,5,6-Tribromobenzotriazole


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Human CK2 Kinase Alpha Subunit in Complex with the Atp-Competitive Inhibitor 4,5,6-Tribromobenzotriazole within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl405 b:52.5 occ:1.00 O A:HOH875 2.6 42.0 0.5 N A:ARG280 3.2 31.1 1.0 NH1 A:ARG280 3.3 30.7 1.0 CG A:ARG280 3.4 30.3 1.0 CB A:ARG280 3.6 30.9 1.0 O A:HOH533 3.7 54.9 1.0 NH1 A:ARG283 3.7 49.8 0.5 NE A:ARG283 3.8 46.5 0.5 CD A:ARG280 3.8 30.8 1.0 CA A:ARG280 4.0 30.8 1.0 CA A:LYS279 4.1 31.6 1.0 C A:LYS279 4.1 31.8 1.0 CZ A:ARG283 4.2 48.2 0.5 O A:ARG278 4.2 32.2 1.0 CZ A:ARG280 4.4 30.4 1.0 NE A:ARG280 4.6 30.1 1.0 CD A:ARG283 4.8 44.8 0.5 CB A:LYS279 4.9 32.3 1.0 CG A:ARG283 5.0 42.8 0.5 CD A:LYS279 5.0 34.3 1.0

H.Czapinska, A.Piasecka, M.Winiewska-Szajewska, M.Bochtler, J.Poznanski. Binding of Bromobenzotriazoles By the Catalytic Subunit of Human Protein Kinase CK2: Structural and Thermodynamics Studies. To Be Published.