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Bromine in PDB 7a1b: Crystal Structure of Human Protein Kinase CK2ALPHA' (CSNK2A2 Gene Product) in Complex with the Atp-Competitive Inhibitor 5,6-Dibromo- 1H-Triazolo[4,5-B]Pyridine

Enzymatic activity of Crystal Structure of Human Protein Kinase CK2ALPHA' (CSNK2A2 Gene Product) in Complex with the Atp-Competitive Inhibitor 5,6-Dibromo- 1H-Triazolo[4,5-B]Pyridine

All present enzymatic activity of Crystal Structure of Human Protein Kinase CK2ALPHA' (CSNK2A2 Gene Product) in Complex with the Atp-Competitive Inhibitor 5,6-Dibromo- 1H-Triazolo[4,5-B]Pyridine:
2.7.11.1;

Protein crystallography data

The structure of Crystal Structure of Human Protein Kinase CK2ALPHA' (CSNK2A2 Gene Product) in Complex with the Atp-Competitive Inhibitor 5,6-Dibromo- 1H-Triazolo[4,5-B]Pyridine, PDB code: 7a1b was solved by K.Niefind, D.Lindenblatt, C.Toelzer, M.Bretner, K.Chojnacki, M.Wielechowska, P.Winska, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 46.45 / 1.29
Space group P 1
Cell size a, b, c (Å), α, β, γ (°) 46.256, 47.593, 50.550, 113.23, 90.00, 91.13
R / Rfree (%) 15.7 / 19.3

Other elements in 7a1b:

The structure of Crystal Structure of Human Protein Kinase CK2ALPHA' (CSNK2A2 Gene Product) in Complex with the Atp-Competitive Inhibitor 5,6-Dibromo- 1H-Triazolo[4,5-B]Pyridine also contains other interesting chemical elements:

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

Bromine Binding Sites:

The binding sites of Bromine atom in the Crystal Structure of Human Protein Kinase CK2ALPHA' (CSNK2A2 Gene Product) in Complex with the Atp-Competitive Inhibitor 5,6-Dibromo- 1H-Triazolo[4,5-B]Pyridine (pdb code 7a1b). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 2 binding sites of Bromine where determined in the Crystal Structure of Human Protein Kinase CK2ALPHA' (CSNK2A2 Gene Product) in Complex with the Atp-Competitive Inhibitor 5,6-Dibromo- 1H-Triazolo[4,5-B]Pyridine, PDB code: 7a1b:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in 7a1b

Go back to Bromine Binding Sites List in 7a1b
Bromine binding site 1 out of 2 in the Crystal Structure of Human Protein Kinase CK2ALPHA' (CSNK2A2 Gene Product) in Complex with the Atp-Competitive Inhibitor 5,6-Dibromo- 1H-Triazolo[4,5-B]Pyridine


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Crystal Structure of Human Protein Kinase CK2ALPHA' (CSNK2A2 Gene Product) in Complex with the Atp-Competitive Inhibitor 5,6-Dibromo- 1H-Triazolo[4,5-B]Pyridine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br401

b:20.2
occ:0.66
 BR2 A:QXW401 0.0 20.2 0.7
C06 A:QXW401 1.9 11.7 0.7
H12 A:EDO406 2.7 52.0 1.0
N05 A:QXW401 2.8 10.0 0.7
H11 A:EDO406 2.9 52.0 1.0
C08 A:QXW401 2.9 9.1 0.7
HE3 A:MET164 3.0 27.6 0.6
HG11 A:VAL67 3.0 15.7 1.0
HG11 A:VAL54 3.2 21.6 1.0
C1 A:EDO406 3.3 43.4 1.0
BR1 A:QXW401 3.4 13.1 0.7
HD12 A:LEU46 3.5 26.2 1.0
HE1 A:MET164 3.5 25.3 0.4
HO1 A:EDO406 3.6 52.1 1.0
HG21 A:VAL67 3.7 16.7 1.0
SD A:MET164 3.8 20.3 0.4
HD13 A:ILE175 3.8 14.3 1.0
CE A:MET164 3.9 23.0 0.6
O1 A:EDO406 4.0 43.4 1.0
CE A:MET164 4.0 21.1 0.4
HG12 A:VAL54 4.0 21.6 1.0
CG1 A:VAL67 4.0 13.1 1.0
CG1 A:VAL54 4.0 18.0 1.0
C04 A:QXW401 4.0 9.6 0.7
HE1 A:MET164 4.1 27.6 0.6
HE3 A:MET164 4.1 25.3 0.4
HD13 A:LEU46 4.1 26.2 1.0
C10 A:QXW401 4.2 8.6 0.7
CD1 A:LEU46 4.2 21.9 1.0
HD12 A:ILE175 4.2 14.3 1.0
O A:HOH730 4.3 37.3 1.0
HG13 A:VAL67 4.3 15.7 1.0
HG22 A:VAL67 4.4 16.7 1.0
HG13 A:VAL54 4.4 21.6 1.0
HG3 A:MET164 4.4 22.7 0.6
HE2 A:MET164 4.4 27.6 0.6
CG2 A:VAL67 4.4 13.9 1.0
CD1 A:ILE175 4.4 11.9 1.0
HG12 A:VAL67 4.5 15.7 1.0
C2 A:EDO406 4.5 43.8 1.0
O2 A:EDO406 4.6 44.3 1.0
C11 A:QXW401 4.6 8.5 0.7
HG21 A:ILE175 4.7 14.0 1.0
HD11 A:LEU46 4.7 26.2 1.0
CB A:VAL67 4.7 12.2 1.0
HB3 A:LEU46 4.8 24.3 1.0
HB A:VAL67 4.8 14.6 1.0
HD11 A:ILE175 4.9 14.3 1.0
HE2 A:MET164 4.9 25.3 0.4
SD A:MET164 4.9 22.1 0.6
HB2 A:LEU46 4.9 24.3 1.0
H1 A:QXW401 4.9 10.3 0.7

Bromine binding site 2 out of 2 in 7a1b

Go back to Bromine Binding Sites List in 7a1b
Bromine binding site 2 out of 2 in the Crystal Structure of Human Protein Kinase CK2ALPHA' (CSNK2A2 Gene Product) in Complex with the Atp-Competitive Inhibitor 5,6-Dibromo- 1H-Triazolo[4,5-B]Pyridine


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Crystal Structure of Human Protein Kinase CK2ALPHA' (CSNK2A2 Gene Product) in Complex with the Atp-Competitive Inhibitor 5,6-Dibromo- 1H-Triazolo[4,5-B]Pyridine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br401

b:13.1
occ:0.66
 BR1 A:QXW401 0.0 13.1 0.7
C08 A:QXW401 1.9 9.1 0.7
C10 A:QXW401 2.9 8.6 0.7
C06 A:QXW401 2.9 11.7 0.7
H1 A:QXW401 2.9 10.3 0.7
HD11 A:ILE96 3.0 16.1 1.0
HG12 A:ILE96 3.1 14.5 1.0
HG21 A:VAL67 3.1 16.7 1.0
HB A:VAL67 3.3 14.6 1.0
HB2 A:PHE114 3.3 14.7 1.0
BR2 A:QXW401 3.4 20.2 0.7
HG11 A:VAL67 3.4 15.7 1.0
HB3 A:PHE114 3.5 14.7 1.0
CD1 A:ILE96 3.6 13.4 1.0
HD13 A:ILE96 3.6 16.1 1.0
O A:GLU115 3.6 13.5 1.0
CG1 A:ILE96 3.8 12.1 1.0
CB A:PHE114 3.8 12.3 1.0
CB A:VAL67 3.9 12.2 1.0
HG22 A:ILE175 3.9 14.0 1.0
CG2 A:VAL67 3.9 13.9 1.0
HG21 A:ILE175 3.9 14.0 1.0
CG1 A:VAL67 4.0 13.1 1.0
HG22 A:ILE117 4.0 27.1 1.0
SD A:MET164 4.0 20.3 0.4
N05 A:QXW401 4.1 10.0 0.7
C11 A:QXW401 4.2 8.5 0.7
HG12 A:VAL67 4.2 15.7 1.0
HG13 A:ILE96 4.2 14.5 1.0
CG A:PHE114 4.3 11.3 1.0
CG2 A:ILE175 4.4 11.6 1.0
HG23 A:VAL67 4.4 16.7 1.0
HG23 A:ILE117 4.5 27.1 1.0
HD12 A:ILE96 4.5 16.1 1.0
HD2 A:PHE114 4.5 15.8 1.0
HE1 A:MET164 4.6 25.3 0.4
HG22 A:VAL67 4.6 16.7 1.0
C04 A:QXW401 4.6 9.6 0.7
HA A:TYR116 4.6 19.4 1.0
CD2 A:PHE114 4.6 13.2 1.0
CG2 A:ILE117 4.7 22.5 1.0
HG3 A:MET164 4.7 22.7 0.6
HB A:ILE175 4.7 11.6 1.0
HD13 A:ILE175 4.8 14.3 1.0
C A:GLU115 4.8 14.8 1.0
H A:ILE117 4.8 19.9 1.0
HG13 A:VAL67 4.9 15.7 1.0
CE A:MET164 5.0 21.1 0.4

Reference:

K.Chojnacki, D.Lindenblatt, P.Winska, M.Wielechowska, C.Toelzer, K.Niefind, M.Bretner. Synthesis, Biological Properties and Structural Study of New Halogenated Azolo[4,5-B]Pyridines As Inhibitors of CK2 Kinase Bioorg.Chem. 2020.
ISSN: ISSN 0045-2068
DOI: 10.1016/J.BIOORG.2020.104502
Page generated: Thu Jul 11 03:18:42 2024

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