Bromine in PDB 5ts8: Z. Mays CK2 Kinase Alpha Subunit in Complex with the Atp-Competitive Inhibitor 5,6-Dibromobenzotriazole

The structure of Z. Mays CK2 Kinase Alpha Subunit in Complex with the Atp-Competitive Inhibitor 5,6-Dibromobenzotriazole, PDB code: 5ts8 was solved by M.Winiewska, K.Kucinska, H.Czapinska, A.Piasecka, M.Bochtler, J.Poznanski, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	51.96 / 1.45
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	54.311, 59.726, 105.385, 90.00, 90.00, 90.00
R / Rfree (%)	14.9 / 16.9

The binding sites of Bromine atom in the Z. Mays CK2 Kinase Alpha Subunit in Complex with the Atp-Competitive Inhibitor 5,6-Dibromobenzotriazole (pdb code 5ts8). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 4 binding sites of Bromine where determined in the Z. Mays CK2 Kinase Alpha Subunit in Complex with the Atp-Competitive Inhibitor 5,6-Dibromobenzotriazole, PDB code: 5ts8:
Jump to Bromine binding site number: 1; 2; 3; 4;

Bromine binding site 1 out of 4 in the Z. Mays 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 Z. Mays 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:23.8 occ:0.50 BR1 A:7M0401 0.0 23.8 0.5 C1 A:7M0401 1.9 19.2 0.5 BR1 A:7M0401 2.3 26.6 0.5 O A:HOH837 2.3 32.7 0.4 O A:VAL116 2.4 19.3 0.4 C4 A:7M0401 2.8 17.8 0.5 C2 A:7M0401 2.9 18.8 0.5 CB A:VAL116 3.2 16.4 0.4 O A:VAL116 3.2 16.0 0.6 C A:VAL116 3.2 18.8 0.4 BR2 A:7M0401 3.4 22.2 0.5 CG1 A:VAL116 3.5 16.2 0.4 CA A:VAL116 3.7 17.7 0.4 O2 A:TLA408 3.8 42.6 0.6 CB A:VAL116 3.8 16.1 0.6 SD A:MET163 3.9 19.6 1.0 N A:VAL116 3.9 16.4 0.6 O11 A:TLA408 3.9 41.4 0.6 CG A:MET163 4.0 16.0 1.0 CG1 A:ILE66 4.0 22.5 1.0 CD1 A:ILE66 4.0 24.0 1.0 C A:VAL116 4.0 16.2 0.6 O A:HOH804 4.0 31.3 0.4 C1 A:7M0401 4.1 18.5 0.5 C6 A:7M0401 4.1 17.7 0.5 N A:VAL116 4.1 18.1 0.4 CA A:VAL116 4.2 16.4 0.6 C3 A:7M0401 4.2 17.5 0.5 N A:ASN117 4.3 19.9 0.4 CG2 A:VAL116 4.5 16.2 0.4 BR2 A:7M0401 4.5 22.5 0.5 CB A:ASN118 4.5 16.8 1.0 C2 A:TLA408 4.5 40.6 0.6 C1 A:TLA408 4.5 40.8 0.6 CB A:MET163 4.5 14.3 1.0 CG2 A:VAL116 4.6 16.9 0.6 C7 A:7M0401 4.6 16.8 0.5 CA A:ASN117 4.8 21.2 0.4 C2 A:7M0401 4.8 17.8 0.5 C A:ASN117 4.8 19.7 0.4 CG1 A:VAL116 4.8 16.3 0.6 N A:ASN118 5.0 17.5 1.0 O A:ASN117 5.0 19.9 0.4

Bromine binding site 2 out of 4 in the Z. Mays 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 Z. Mays 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:26.6 occ:0.50 BR1 A:7M0401 0.0 26.6 0.5 C1 A:7M0401 0.4 19.2 0.5 C4 A:7M0401 1.1 17.8 0.5 C2 A:7M0401 1.4 18.8 0.5 C1 A:7M0401 1.9 18.5 0.5 C6 A:7M0401 2.0 17.7 0.5 C3 A:7M0401 2.2 17.5 0.5 BR1 A:7M0401 2.3 23.8 0.5 C7 A:7M0401 2.4 16.8 0.5 C2 A:7M0401 2.8 17.8 0.5 C4 A:7M0401 2.9 17.8 0.5 BR2 A:7M0401 3.0 22.2 0.5 N5 A:7M0401 3.3 18.2 0.5 BR2 A:7M0401 3.3 22.5 0.5 N8 A:7M0401 3.7 16.9 0.5 O A:HOH837 3.7 32.7 0.4 CG1 A:ILE66 3.8 22.5 1.0 CG2 A:ILE66 3.9 22.5 1.0 CD1 A:ILE66 4.0 24.0 1.0 N9 A:7M0401 4.1 17.1 0.5 C3 A:7M0401 4.1 17.8 0.5 C6 A:7M0401 4.1 16.3 0.5 CG A:MET163 4.2 16.0 1.0 SD A:MET163 4.2 19.6 1.0 CB A:VAL116 4.2 16.4 0.4 CB A:ILE66 4.3 21.9 1.0 O11 A:TLA408 4.4 41.4 0.6 O A:VAL116 4.5 19.3 0.4 CD1 A:ILE174 4.6 12.9 1.0 C7 A:7M0401 4.6 16.6 0.5 CG2 A:ILE174 4.7 12.8 1.0 CG1 A:VAL116 4.7 16.2 0.4 CG1 A:VAL53 4.7 30.7 1.0 CG2 A:VAL116 4.9 16.2 0.4

Bromine binding site 3 out of 4 in the Z. Mays 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 3 of Z. Mays 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:22.2 occ:0.50 BR2 A:7M0401 0.0 22.2 0.5 BR2 A:7M0401 1.6 22.5 0.5 C2 A:7M0401 1.9 18.8 0.5 CG2 A:VAL116 2.2 16.2 0.4 CB A:VAL116 2.3 16.4 0.4 C3 A:7M0401 2.8 17.5 0.5 C1 A:7M0401 2.8 19.2 0.5 O A:GLU114 3.0 24.0 0.6 C2 A:7M0401 3.0 17.8 0.5 BR1 A:7M0401 3.0 26.6 0.5 N A:VAL116 3.3 18.1 0.4 CA A:VAL116 3.4 17.7 0.4 BR1 A:7M0401 3.4 23.8 0.5 CG1 A:VAL116 3.4 16.2 0.4 C1 A:7M0401 3.5 18.5 0.5 O A:GLU114 3.6 22.4 0.4 CG2 A:VAL116 3.7 16.9 0.6 CG1 A:ILE66 3.8 22.5 1.0 CG2 A:VAL95 3.8 15.6 0.5 N A:VAL116 3.9 16.4 0.6 O A:HOH666 4.1 19.8 0.5 C7 A:7M0401 4.1 16.8 0.5 C A:GLU114 4.1 23.1 0.6 CB A:VAL116 4.1 16.1 0.6 CG2 A:VAL95 4.1 17.2 0.5 C4 A:7M0401 4.1 17.8 0.5 CB A:ILE66 4.2 21.9 1.0 C A:TYR115 4.2 19.8 0.4 C3 A:7M0401 4.2 17.8 0.5 O A:VAL116 4.3 19.3 0.4 C A:VAL116 4.3 18.8 0.4 O2 A:FMT403 4.3 25.0 0.5 CA A:TYR115 4.3 20.6 0.6 C A:TYR115 4.3 18.4 0.6 CB A:PHE113 4.4 21.4 1.0 C6 A:7M0401 4.6 17.7 0.5 CA A:VAL116 4.6 16.4 0.6 CG2 A:ILE66 4.7 22.5 1.0 N A:TYR115 4.7 20.7 0.6 C A:GLU114 4.7 23.1 0.4 CG2 A:ILE174 4.8 12.8 1.0 CA A:TYR115 4.8 21.7 0.4 O A:TYR115 4.9 19.8 0.4 CD1 A:ILE66 4.9 24.0 1.0 C4 A:7M0401 4.9 17.8 0.5

Bromine binding site 4 out of 4 in the Z. Mays 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 4 of Z. Mays 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:22.5 occ:0.50 BR2 A:7M0401 0.0 22.5 0.5 BR2 A:7M0401 1.6 22.2 0.5 C2 A:7M0401 1.9 17.8 0.5 C2 A:7M0401 1.9 18.8 0.5 C3 A:7M0401 2.0 17.5 0.5 C3 A:7M0401 2.9 17.8 0.5 C1 A:7M0401 2.9 18.5 0.5 CG2 A:VAL95 3.0 15.6 0.5 CG2 A:VAL95 3.2 17.2 0.5 CB A:PHE113 3.2 21.4 1.0 C1 A:7M0401 3.3 19.2 0.5 BR1 A:7M0401 3.3 26.6 0.5 CG2 A:VAL116 3.3 16.2 0.4 C7 A:7M0401 3.4 16.8 0.5 O A:GLU114 3.5 24.0 0.6 CG A:PHE113 3.7 19.8 1.0 CB A:VAL116 3.8 16.4 0.4 O A:GLU114 4.0 22.4 0.4 CB A:ILE66 4.0 21.9 1.0 O A:HOH666 4.0 19.8 0.5 CD2 A:PHE113 4.1 20.5 1.0 CG1 A:ILE66 4.1 22.5 1.0 C7 A:7M0401 4.1 16.6 0.5 CG2 A:ILE66 4.2 22.5 1.0 C4 A:7M0401 4.2 17.8 0.5 C6 A:7M0401 4.3 17.7 0.5 N8 A:7M0401 4.3 16.9 0.5 C4 A:7M0401 4.3 17.8 0.5 CD1 A:PHE113 4.3 18.8 1.0 O2 A:FMT403 4.4 25.0 0.5 CB A:VAL95 4.4 16.0 0.5 CB A:VAL95 4.5 15.1 0.5 BR1 A:7M0401 4.5 23.8 0.5 CG2 A:ILE174 4.5 12.8 1.0 C A:GLU114 4.6 23.1 0.6 CA A:PHE113 4.6 21.0 1.0 N A:VAL116 4.6 18.1 0.4 C6 A:7M0401 4.7 16.3 0.5 CG1 A:VAL116 4.8 16.2 0.4 C A:PHE113 4.8 24.5 1.0 CA A:VAL116 4.9 17.7 0.4 N A:GLU114 4.9 23.6 0.6

M.Winiewska, K.Kucinska, H.Czapinska, A.Piasecka, M.Bochtler, J.Poznanski. Structural and Thermodynamic Analysis of 5,6-Dibromobenzotriazole Binding to Casein Kinase 2 Alpha To Be Published.