Bromine in PDB 2oxx: Protein Kinase CK2 in Complex with Tetrabromobenzoimidazole Derivatives K17, K22 and K32

All present enzymatic activity of Protein Kinase CK2 in Complex with Tetrabromobenzoimidazole Derivatives K17, K22 and K32:
2.7.11.1;

The structure of Protein Kinase CK2 in Complex with Tetrabromobenzoimidazole Derivatives K17, K22 and K32, PDB code: 2oxx was solved by R.Battistutta, G.Zanotti, L.Cendron, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	68.84 / 2.30
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	141.348, 60.524, 45.492, 90.00, 102.82, 90.00
R / Rfree (%)	21.4 / 27

The binding sites of Bromine atom in the Protein Kinase CK2 in Complex with Tetrabromobenzoimidazole Derivatives K17, K22 and K32 (pdb code 2oxx). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 4 binding sites of Bromine where determined in the Protein Kinase CK2 in Complex with Tetrabromobenzoimidazole Derivatives K17, K22 and K32, PDB code: 2oxx:
Jump to Bromine binding site number: 1; 2; 3; 4;

Bromine binding site 1 out of 4 in the Protein Kinase CK2 in Complex with Tetrabromobenzoimidazole Derivatives K17, K22 and K32


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Protein Kinase CK2 in Complex with Tetrabromobenzoimidazole Derivatives K17, K22 and K32 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br501 b:45.7 occ:1.00 BR1 A:K22501 0.0 45.7 1.0 C5 A:K22501 1.9 44.5 1.0 C2 A:K22501 2.7 44.4 1.0 C7 A:K22501 3.0 44.4 1.0 BR2 A:K22501 3.1 42.2 1.0 O A:HOH502 3.3 14.8 1.0 N14 A:K22501 3.6 44.2 1.0 O A:HOH620 3.7 32.6 1.0 CG2 A:ILE174 3.8 22.8 1.0 CG2 A:ILE66 3.9 30.2 1.0 CB A:ILE174 4.0 22.7 1.0 CD1 A:ILE174 4.0 19.6 1.0 C3 A:K22501 4.0 44.5 1.0 CD1 A:PHE113 4.1 23.2 1.0 C8 A:K22501 4.2 44.0 1.0 CG2 A:VAL95 4.3 28.4 1.0 CG A:PHE113 4.3 24.5 1.0 CE1 A:PHE113 4.5 23.3 1.0 CG1 A:ILE174 4.5 21.8 1.0 CB A:PHE113 4.6 25.3 1.0 C4 A:K22501 4.7 44.6 1.0 CB A:ILE66 4.8 30.3 1.0 C13 A:K22501 4.9 44.7 1.0 CD2 A:PHE113 4.9 24.1 1.0

Bromine binding site 2 out of 4 in the Protein Kinase CK2 in Complex with Tetrabromobenzoimidazole Derivatives K17, K22 and K32


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Protein Kinase CK2 in Complex with Tetrabromobenzoimidazole Derivatives K17, K22 and K32 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br501 b:42.2 occ:1.00 BR2 A:K22501 0.0 42.2 1.0 C2 A:K22501 1.9 44.4 1.0 C3 A:K22501 2.9 44.5 1.0 C5 A:K22501 2.9 44.5 1.0 BR1 A:K22501 3.1 45.7 1.0 BR3 A:K22501 3.2 42.9 1.0 CG1 A:ILE66 3.6 29.8 1.0 O A:GLU114 3.7 28.3 1.0 CB A:ILE66 4.0 30.3 1.0 CG2 A:VAL116 4.0 30.5 1.0 CG2 A:ILE66 4.0 30.2 1.0 C4 A:K22501 4.2 44.6 1.0 C7 A:K22501 4.2 44.4 1.0 CB A:VAL116 4.2 30.8 1.0 CG2 A:ILE174 4.3 22.8 1.0 CG2 A:VAL95 4.3 28.4 1.0 N A:VAL116 4.4 30.0 1.0 CG A:MET163 4.4 26.8 1.0 CD1 A:ILE66 4.5 28.0 1.0 C8 A:K22501 4.7 44.0 1.0 CB A:PHE113 4.7 25.3 1.0 CA A:VAL116 4.9 30.9 1.0 C A:GLU114 4.9 28.1 1.0 C A:TYR115 5.0 29.1 1.0

Bromine binding site 3 out of 4 in the Protein Kinase CK2 in Complex with Tetrabromobenzoimidazole Derivatives K17, K22 and K32


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 3 of Protein Kinase CK2 in Complex with Tetrabromobenzoimidazole Derivatives K17, K22 and K32 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br501 b:49.1 occ:1.00 BR4 A:K22501 0.0 49.1 1.0 C4 A:K22501 1.9 44.6 1.0 C3 A:K22501 2.9 44.5 1.0 C8 A:K22501 2.9 44.0 1.0 BR3 A:K22501 3.2 42.9 1.0 N6 A:K22501 3.3 43.4 1.0 SD A:MET163 3.8 28.7 1.0 CG2 A:VAL45 3.9 34.0 1.0 O A:VAL45 4.0 35.9 1.0 CB A:VAL45 4.0 35.1 1.0 CB A:ASN118 4.1 35.0 1.0 C2 A:K22501 4.2 44.4 1.0 C7 A:K22501 4.2 44.4 1.0 ND2 A:ASN118 4.2 34.1 1.0 C13 A:K22501 4.6 44.7 1.0 CG A:ASN118 4.6 34.8 1.0 C A:VAL45 4.7 35.8 1.0 C5 A:K22501 4.7 44.5 1.0 CG1 A:VAL45 4.9 34.8 1.0 CE A:MET163 5.0 28.7 1.0 O A:VAL116 5.0 31.3 1.0 O A:HOH599 5.0 29.7 1.0

Bromine binding site 4 out of 4 in the Protein Kinase CK2 in Complex with Tetrabromobenzoimidazole Derivatives K17, K22 and K32


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 4 of Protein Kinase CK2 in Complex with Tetrabromobenzoimidazole Derivatives K17, K22 and K32 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br501 b:42.9 occ:1.00 BR3 A:K22501 0.0 42.9 1.0 C3 A:K22501 1.8 44.5 1.0 O A:VAL116 2.7 31.3 1.0 C4 A:K22501 2.8 44.6 1.0 C2 A:K22501 2.8 44.4 1.0 BR4 A:K22501 3.2 49.1 1.0 BR2 A:K22501 3.2 42.2 1.0 C A:VAL116 3.7 31.7 1.0 CB A:VAL116 3.8 30.8 1.0 CD1 A:ILE66 3.8 28.0 1.0 N A:VAL116 3.9 30.0 1.0 CG1 A:ILE66 4.0 29.8 1.0 SD A:MET163 4.0 28.7 1.0 CA A:VAL116 4.0 30.9 1.0 C8 A:K22501 4.0 44.0 1.0 C5 A:K22501 4.1 44.5 1.0 CB A:ASN118 4.1 35.0 1.0 CG A:MET163 4.2 26.8 1.0 N A:ASN118 4.5 34.8 1.0 C7 A:K22501 4.6 44.4 1.0 CG1 A:VAL116 4.7 30.0 1.0 CG2 A:VAL116 4.7 30.5 1.0 CB A:MET163 4.8 26.4 1.0 N A:ASN117 4.9 32.6 1.0 CA A:ASN118 5.0 35.2 1.0

R.Battistutta, M.Mazzorana, L.Cendron, A.Bortolato, S.Sarno, Z.Kazimierczuk, G.Zanotti, S.Moro, L.A.Pinna. The Atp-Binding Site of Protein Kinase CK2 Holds A Positive Electrostatic Area and Conserved Water Molecules. Chembiochem V. 8 1804 2007.
ISSN: ISSN 1439-4227
PubMed: 17768728
DOI: 10.1002/CBIC.200700307