Bromine in PDB 6hmq: Structure of Protein Kinase CK2 Catalytic Subunit (Isoform CK2ALPHA'; CSNK2A2 Gene Product) in Complex with the Benzotriazole-Type Inhibitor MB002

The structure of Structure of Protein Kinase CK2 Catalytic Subunit (Isoform CK2ALPHA'; CSNK2A2 Gene Product) in Complex with the Benzotriazole-Type Inhibitor MB002, PDB code: 6hmq was solved by K.Niefind, D.Lindenblatt, V.M.Applegate, J.Jose, M.Le Borgne, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	46.13 / 0.97
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	46.140, 47.220, 50.290, 113.47, 90.76, 90.27
R / Rfree (%)	12 / 13.2

The structure of Structure of Protein Kinase CK2 Catalytic Subunit (Isoform CK2ALPHA'; CSNK2A2 Gene Product) in Complex with the Benzotriazole-Type Inhibitor MB002 also contains other interesting chemical elements:

Chlorine	(Cl)	2 atoms
Sodium	(Na)	1 atom

The binding sites of Bromine atom in the Structure of Protein Kinase CK2 Catalytic Subunit (Isoform CK2ALPHA'; CSNK2A2 Gene Product) in Complex with the Benzotriazole-Type Inhibitor MB002 (pdb code 6hmq). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 4 binding sites of Bromine where determined in the Structure of Protein Kinase CK2 Catalytic Subunit (Isoform CK2ALPHA'; CSNK2A2 Gene Product) in Complex with the Benzotriazole-Type Inhibitor MB002, PDB code: 6hmq:
Jump to Bromine binding site number: 1; 2; 3; 4;

Bromine binding site 1 out of 4 in the Structure of Protein Kinase CK2 Catalytic Subunit (Isoform CK2ALPHA'; CSNK2A2 Gene Product) in Complex with the Benzotriazole-Type Inhibitor MB002


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Structure of Protein Kinase CK2 Catalytic Subunit (Isoform CK2ALPHA'; CSNK2A2 Gene Product) in Complex with the Benzotriazole-Type Inhibitor MB002 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br415 b:15.2 occ:1.00 BRAB A:4B0415 0.0 15.2 1.0 CAK A:4B0415 1.9 12.9 1.0 CAL A:4B0415 2.8 15.7 1.0 CAM A:4B0415 2.9 14.4 1.0 HD11 A:ILE96 2.9 14.0 1.0 HG21 A:VAL67 3.0 16.1 1.0 O A:GLU115 3.2 11.7 1.0 BRAC A:4B0415 3.3 14.3 1.0 BRAD A:4B0415 3.4 17.1 1.0 HB A:VAL67 3.4 15.7 1.0 HD13 A:ILE96 3.5 14.0 1.0 CD1 A:ILE96 3.6 11.7 1.0 HG11 A:VAL67 3.6 17.5 1.0 HG3 A:MET164 3.7 14.3 1.0 H A:ILE117 3.7 13.7 1.0 CG2 A:VAL67 3.8 13.4 1.0 HG21 A:ILE175 3.8 11.9 1.0 HG12 A:ILE96 3.8 13.0 1.0 HA A:TYR116 3.9 14.7 1.0 HG12 A:ILE117 3.9 16.3 1.0 HG23 A:VAL67 4.0 16.1 1.0 CB A:VAL67 4.0 13.1 1.0 HB A:ILE117 4.0 15.3 1.0 HB2 A:PHE114 4.0 12.2 1.0 CAN A:4B0415 4.1 28.5 1.0 HB3 A:PHE114 4.1 12.2 1.0 CAO A:4B0415 4.2 14.2 1.0 CG1 A:VAL67 4.3 14.6 1.0 N A:ILE117 4.3 11.4 1.0 CG1 A:ILE96 4.3 10.8 1.0 HG22 A:ILE175 4.4 11.9 1.0 C A:GLU115 4.4 10.9 1.0 HD12 A:ILE96 4.4 14.0 1.0 HG13 A:ILE117 4.5 16.3 1.0 CG1 A:ILE117 4.5 13.6 1.0 CG2 A:ILE175 4.5 10.0 1.0 CB A:PHE114 4.5 10.2 1.0 HG22 A:VAL67 4.6 16.1 1.0 CA A:TYR116 4.6 12.2 1.0 HG12 A:VAL67 4.7 17.5 1.0 CAP A:4B0415 4.7 16.6 1.0 CB A:ILE117 4.7 12.8 1.0 CG A:MET164 4.7 11.9 1.0 HG13 A:ILE96 4.7 13.0 1.0 C A:TYR116 4.8 12.1 1.0 HG3 A:GLU115 4.9 14.2 1.0 HD13 A:ILE175 5.0 12.7 1.0

Bromine binding site 2 out of 4 in the Structure of Protein Kinase CK2 Catalytic Subunit (Isoform CK2ALPHA'; CSNK2A2 Gene Product) in Complex with the Benzotriazole-Type Inhibitor MB002


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Structure of Protein Kinase CK2 Catalytic Subunit (Isoform CK2ALPHA'; CSNK2A2 Gene Product) in Complex with the Benzotriazole-Type Inhibitor MB002 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br415 b:14.3 occ:1.00 BRAC A:4B0415 0.0 14.3 1.0 CAL A:4B0415 1.9 15.7 1.0 CAN A:4B0415 2.8 28.5 1.0 O A:ILE117 2.8 13.2 1.0 CAK A:4B0415 2.9 12.9 1.0 H A:ILE117 3.0 13.7 1.0 BRAE A:4B0415 3.1 52.5 1.0 HB A:ILE117 3.1 15.3 1.0 BRAB A:4B0415 3.3 15.2 1.0 HG21 A:VAL67 3.4 16.1 1.0 O A:HOH774 3.6 37.1 1.0 HG3 A:MET164 3.7 14.3 1.0 HB2 A:ASN119 3.7 20.4 1.0 N A:ILE117 3.8 11.4 1.0 C A:ILE117 3.8 11.7 1.0 HD13 A:LEU46 3.9 18.8 1.0 CB A:ILE117 4.0 12.8 1.0 SD A:MET164 4.0 13.4 1.0 CAP A:4B0415 4.1 16.6 1.0 CA A:ILE117 4.1 11.6 1.0 H A:ASN119 4.1 16.5 1.0 CAM A:4B0415 4.2 14.4 1.0 CG2 A:VAL67 4.3 13.4 1.0 CG A:MET164 4.3 11.9 1.0 HB3 A:ASN119 4.3 20.4 1.0 HB3 A:MET164 4.3 13.3 1.0 HA A:TYR116 4.4 14.7 1.0 CB A:ASN119 4.5 17.0 1.0 HG22 A:VAL67 4.5 16.1 1.0 HG23 A:VAL67 4.5 16.1 1.0 CD1 A:LEU46 4.6 15.7 1.0 O A:HOH862 4.6 16.0 1.0 CAO A:4B0415 4.6 14.2 1.0 HG22 A:ILE117 4.6 16.5 1.0 HD11 A:LEU46 4.6 18.8 1.0 HD1 A:TYR116 4.7 21.5 1.0 HD12 A:LEU46 4.7 18.8 1.0 HG12 A:ILE117 4.7 16.3 1.0 HE1 A:TYR116 4.7 25.1 1.0 HG11 A:VAL67 4.8 17.5 1.0 CD1 A:TYR116 4.8 17.9 1.0 N A:ASN119 4.8 13.8 1.0 CE1 A:TYR116 4.9 20.9 1.0 CB A:MET164 4.9 11.1 1.0 CG1 A:ILE117 4.9 13.6 1.0 CG2 A:ILE117 4.9 13.8 1.0 C A:TYR116 4.9 12.1 1.0

Bromine binding site 3 out of 4 in the Structure of Protein Kinase CK2 Catalytic Subunit (Isoform CK2ALPHA'; CSNK2A2 Gene Product) in Complex with the Benzotriazole-Type Inhibitor MB002


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 3 of Structure of Protein Kinase CK2 Catalytic Subunit (Isoform CK2ALPHA'; CSNK2A2 Gene Product) in Complex with the Benzotriazole-Type Inhibitor MB002 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br415 b:17.1 occ:1.00 BRAD A:4B0415 0.0 17.1 1.0 CAM A:4B0415 1.8 14.4 1.0 CAO A:4B0415 2.8 14.2 1.0 CAK A:4B0415 2.8 12.9 1.0 NAI A:4B0415 3.3 15.8 1.0 O A:HOH788 3.4 8.6 1.0 HB A:ILE175 3.4 10.9 1.0 BRAB A:4B0415 3.4 15.2 1.0 HG11 A:VAL67 3.4 17.5 1.0 HG21 A:ILE175 3.5 11.9 1.0 HD12 A:ILE175 3.6 12.7 1.0 O A:HOH633 3.6 27.1 1.0 HG12 A:ILE96 3.8 13.0 1.0 HD2 A:PHE114 3.8 13.1 1.0 HD13 A:ILE175 3.8 12.7 1.0 HG22 A:ILE175 3.9 11.9 1.0 HG12 A:VAL67 3.9 17.5 1.0 CD2 A:PHE114 4.0 10.9 1.0 CG2 A:ILE175 4.0 10.0 1.0 CAP A:4B0415 4.1 16.6 1.0 HG11 A:VAL54 4.1 19.8 1.0 CAL A:4B0415 4.1 15.7 1.0 CG1 A:VAL67 4.1 14.6 1.0 CB A:ILE175 4.1 9.1 1.0 HB2 A:PHE114 4.1 12.2 1.0 CD1 A:ILE175 4.1 10.5 1.0 HB A:VAL67 4.3 15.7 1.0 CG A:PHE114 4.3 10.1 1.0 CE2 A:PHE114 4.5 11.8 1.0 CAN A:4B0415 4.5 28.5 1.0 NAJ A:4B0415 4.6 16.0 1.0 HB3 A:PHE114 4.6 12.2 1.0 H A:ASP176 4.6 10.9 1.0 CB A:PHE114 4.6 10.2 1.0 HE2 A:PHE114 4.6 14.2 1.0 HD2 A:LYS69 4.7 18.1 1.0 HG13 A:VAL54 4.7 19.8 1.0 HG21 A:ILE96 4.7 12.7 1.0 CG1 A:ILE175 4.7 8.9 1.0 CG1 A:ILE96 4.7 10.8 1.0 HB2 A:LYS69 4.8 14.8 1.0 CB A:VAL67 4.8 13.1 1.0 HD11 A:ILE96 4.8 14.0 1.0 CG1 A:VAL54 4.8 16.5 1.0 HG21 A:VAL54 4.9 21.3 1.0 HG21 A:VAL67 4.9 16.1 1.0 HG13 A:VAL67 4.9 17.5 1.0 HG23 A:ILE175 4.9 11.9 1.0 HD11 A:ILE175 5.0 12.7 1.0 HD13 A:ILE96 5.0 14.0 1.0 HG3 A:MET164 5.0 14.3 1.0 NAQ A:4B0415 5.0 15.3 1.0

Bromine binding site 4 out of 4 in the Structure of Protein Kinase CK2 Catalytic Subunit (Isoform CK2ALPHA'; CSNK2A2 Gene Product) in Complex with the Benzotriazole-Type Inhibitor MB002


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 4 of Structure of Protein Kinase CK2 Catalytic Subunit (Isoform CK2ALPHA'; CSNK2A2 Gene Product) in Complex with the Benzotriazole-Type Inhibitor MB002 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br415 b:52.5 occ:1.00 BRAE A:4B0415 0.0 52.5 1.0 CAN A:4B0415 1.7 28.5 1.0 O A:HOH862 2.2 16.0 1.0 CAP A:4B0415 2.7 16.6 1.0 CAL A:4B0415 2.7 15.7 1.0 HAH A:4B0415 2.7 20.2 1.0 HAG A:4B0415 2.8 22.1 1.0 HD13 A:LEU46 2.9 18.8 1.0 BRAC A:4B0415 3.1 14.3 1.0 CAH A:4B0415 3.2 16.8 1.0 NAQ A:4B0415 3.2 15.3 1.0 CAG A:4B0415 3.4 18.4 1.0 HB3 A:LEU46 3.5 17.1 1.0 SD A:MET164 3.7 13.4 1.0 CD1 A:LEU46 3.8 15.7 1.0 O A:HOH774 3.8 37.1 1.0 HB3 A:ASN119 3.9 20.4 1.0 CAO A:4B0415 3.9 14.2 1.0 HAGA A:4B0415 3.9 22.1 1.0 CAK A:4B0415 4.0 12.9 1.0 HD12 A:LEU46 4.0 18.8 1.0 HAHA A:4B0415 4.1 20.2 1.0 HD22 A:ASN119 4.2 25.2 1.0 HD22 A:LEU46 4.2 20.8 1.0 HB2 A:ASN119 4.2 20.4 1.0 CB A:LEU46 4.3 14.2 1.0 O A:HOH594 4.4 41.7 1.0 HD11 A:LEU46 4.4 18.8 1.0 CAM A:4B0415 4.5 14.4 1.0 CB A:ASN119 4.5 17.0 1.0 NAJ A:4B0415 4.5 16.0 1.0 O A:HOH796 4.5 50.0 1.0 CG A:LEU46 4.5 14.3 1.0 HB2 A:LEU46 4.5 17.1 1.0 HAF A:4B0415 4.6 21.3 1.0 CAF A:4B0415 4.7 17.8 1.0 HE1 A:MET164 4.7 16.4 1.0 ND2 A:ASN119 4.7 21.0 1.0 HG3 A:MET164 4.8 14.3 1.0 CD2 A:LEU46 4.8 17.3 1.0 NAI A:4B0415 4.9 15.8 1.0 CE A:MET164 4.9 13.6 1.0 CG A:MET164 5.0 11.9 1.0 CG A:ASN119 5.0 17.9 1.0

D.Lindenblatt, A.Nickelsen, V.M.Applegate, J.Hochscherf, B.Witulski, Z.Bouaziz, C.Marminon, M.Bretner, M.Le Borgne, J.Jose, K.Niefind. Diacritic Binding of An Indenoindole Inhibitor By CK2 Alpha Paralogs Explored By A Reliable Path to Atomic Resolution CK2 Alpha ' Structures. Acs Omega V. 4 5471 2019.
ISSN: ESSN 2470-1343
PubMed: 31559376
DOI: 10.1021/ACSOMEGA.8B03415