Chlorine in PDB 6tlw: Human CK2 Kinase Alpha Subunit in Complex with the Atp-Competitive Inhibitor 4-Bromobenzotriazole

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

The structure of Human CK2 Kinase Alpha Subunit in Complex with the Atp-Competitive Inhibitor 4-Bromobenzotriazole, PDB code: 6tlw 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)	44.26 / 1.73
Space group	P 42 21 2
Cell size a, b, c (Å), α, β, γ (°)	128.505, 128.505, 61.065, 90.00, 90.00, 90.00
R / Rfree (%)	16 / 18.7

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

Bromine

(Br)

1 atom

The binding sites of Chlorine atom in the Human CK2 Kinase Alpha Subunit in Complex with the Atp-Competitive Inhibitor 4-Bromobenzotriazole (pdb code 6tlw). 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-Bromobenzotriazole, PDB code: 6tlw:
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-Bromobenzotriazole


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-Bromobenzotriazole within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl402 b:50.1 occ:0.80 ND1 A:HIS160 3.3 53.5 0.5 N A:HIS160 3.3 38.8 0.5 N A:HIS160 3.3 37.4 0.5 CB A:HIS160 3.5 40.8 0.5 CD A:PRO159 3.5 38.5 1.0 CB A:HIS160 3.5 45.2 0.5 CG A:HIS160 3.6 49.8 0.5 NZ A:LYS122 3.8 83.8 1.0 N A:PRO159 3.8 36.8 1.0 CD A:LYS158 3.8 44.0 1.0 CB A:LYS158 3.9 37.1 1.0 CG A:LYS158 3.9 39.8 1.0 CD A:LYS122 4.0 72.9 1.0 CB A:PRO159 4.0 39.9 1.0 CA A:HIS160 4.0 38.9 0.5 CA A:HIS160 4.0 41.2 0.5 CG A:PRO159 4.2 40.5 1.0 CE1 A:HIS160 4.2 55.1 0.5 C A:PRO159 4.2 36.8 1.0 CE A:LYS122 4.2 78.8 1.0 CA A:PRO159 4.2 37.4 1.0 C A:LYS158 4.3 35.7 1.0 CE2 A:PHE197 4.3 38.4 1.0 CG A:LYS122 4.5 67.7 1.0 CD2 A:HIS160 4.6 52.2 0.5 CE A:LYS158 4.6 44.6 1.0 CA A:LYS158 4.7 34.9 1.0 CG A:HIS160 4.7 42.4 0.5 CZ A:PHE197 4.7 37.4 1.0 O A:HOH827 4.7 60.2 1.0 NE2 A:HIS160 4.8 54.4 0.5 CB A:LYS122 5.0 62.5 1.0

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


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-Bromobenzotriazole within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl403 b:63.4 occ:1.00 O A:HOH714 3.0 64.4 1.0 NH2 A:ARG155 3.1 35.6 1.0 O A:HOH793 3.1 41.4 1.0 NH1 A:ARG80 3.3 41.7 1.0 CB A:ASN189 3.9 45.0 1.0 CZ A:ARG155 4.1 35.6 1.0 ND2 A:ASN189 4.1 56.5 1.0 NH2 A:ARG80 4.1 40.6 1.0 CZ A:ARG80 4.2 41.4 1.0 NH1 A:ARG155 4.2 36.3 1.0 O A:HOH608 4.5 73.3 1.0 CG A:ASN189 4.5 48.9 1.0 CG1 A:VAL192 4.6 46.4 1.0 CG A:GLU180 4.9 33.0 0.5

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.