Bromine in PDB 6tlp: Human CK2 Kinase Alpha Subunit in Complex with the Atp-Competitive Inhibitor 5,6-Dibromobenzotriazole

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

The structure of Human CK2 Kinase Alpha Subunit in Complex with the Atp-Competitive Inhibitor 5,6-Dibromobenzotriazole, PDB code: 6tlp 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)	36.18 / 1.93
Space group	P 42 21 2
Cell size a, b, c (Å), α, β, γ (°)	127.224, 127.224, 60.881, 90.00, 90.00, 90.00
R / Rfree (%)	15.3 / 18.9

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

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


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Human CK2 Kinase Alpha Subunit in Complex with the Atp-Competitive Inhibitor 5,6-Dibromobenzotriazole within 5.0Å range: probe atom residue distance (Å) B Occ A:Br401 b:40.6 occ:1.00 BR1 A:7M0401 0.0 40.6 1.0 C1 A:7M0401 1.9 33.1 1.0 C4 A:7M0401 2.9 32.4 1.0 C2 A:7M0401 2.9 30.9 1.0 BR2 A:7M0401 3.3 31.5 1.0 CG1 A:VAL66 3.9 29.4 1.0 CG2 A:VAL116 4.0 43.9 1.0 CG1 A:VAL53 4.1 39.5 0.6 CG1 A:VAL53 4.1 37.6 0.4 C6 A:7M0401 4.1 30.9 1.0 C3 A:7M0401 4.2 29.7 1.0 CE A:MET163 4.2 42.8 1.0 CG2 A:VAL66 4.4 29.9 1.0 CD1 A:LEU45 4.5 46.6 0.4 SD A:MET163 4.5 41.4 1.0 CD1 A:LEU45 4.5 43.5 0.6 CG A:MET163 4.6 37.3 1.0 CD1 A:ILE174 4.6 26.2 1.0 CD A:ARG47 4.6 45.4 0.6 O A:HOH870 4.6 48.2 0.4 C7 A:7M0401 4.7 30.0 1.0 CB A:VAL66 4.7 29.7 1.0 OD1 A:ASN118 5.0 56.2 1.0 NE A:ARG47 5.0 43.5 0.6

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


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Human CK2 Kinase Alpha Subunit in Complex with the Atp-Competitive Inhibitor 5,6-Dibromobenzotriazole within 5.0Å range: probe atom residue distance (Å) B Occ A:Br401 b:31.5 occ:1.00 BR2 A:7M0401 0.0 31.5 1.0 C2 A:7M0401 1.9 30.9 1.0 C3 A:7M0401 2.8 29.7 1.0 C1 A:7M0401 2.9 33.1 1.0 BR1 A:7M0401 3.3 40.6 1.0 CD1 A:ILE95 3.5 26.6 1.0 CG2 A:VAL116 3.6 43.9 1.0 CG1 A:ILE95 3.7 25.7 1.0 CB A:PHE113 3.8 25.5 1.0 CG1 A:VAL66 3.9 29.4 1.0 CB A:VAL66 3.9 29.7 1.0 O A:GLU114 4.0 30.4 0.7 CG2 A:VAL66 4.1 29.9 1.0 CG A:PHE113 4.1 25.1 1.0 C7 A:7M0401 4.1 30.0 1.0 C4 A:7M0401 4.2 32.4 1.0 O A:GLU114 4.3 30.6 0.3 CD2 A:PHE113 4.4 25.0 1.0 CG2 A:ILE174 4.4 25.6 1.0 CG1 A:VAL116 4.6 43.2 1.0 C6 A:7M0401 4.6 30.9 1.0 CB A:VAL116 4.7 42.8 1.0 CD1 A:PHE113 4.8 24.4 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.