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Bromine in PDB 7a1z: Crystal Structure of Human Protein Kinase CK2ALPHA' (CSNK2A2 Gene Product) in Complex with the Atp-Competitive Inhibitor 6-Bromo-5- Chloro-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 6-Bromo-5- Chloro-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 6-Bromo-5- Chloro-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 6-Bromo-5- Chloro-1H-Triazolo[4,5-B]Pyridine, PDB code: 7a1z 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) 46.43 / 1.02
Space group P 1
Cell size a, b, c (Å), α, β, γ (°) 46.474, 47.612, 50.472, 66.92, 89.64, 89.02
R / Rfree (%) 13.5 / 14.7

Other elements in 7a1z:

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

Chlorine (Cl) 2 atoms

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 6-Bromo-5- Chloro-1H-Triazolo[4,5-B]Pyridine (pdb code 7a1z). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total only one binding site of Bromine was determined in the Crystal Structure of Human Protein Kinase CK2ALPHA' (CSNK2A2 Gene Product) in Complex with the Atp-Competitive Inhibitor 6-Bromo-5- Chloro-1H-Triazolo[4,5-B]Pyridine, PDB code: 7a1z:

Bromine binding site 1 out of 1 in 7a1z

Go back to Bromine Binding Sites List in 7a1z
Bromine binding site 1 out of 1 in the Crystal Structure of Human Protein Kinase CK2ALPHA' (CSNK2A2 Gene Product) in Complex with the Atp-Competitive Inhibitor 6-Bromo-5- Chloro-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 6-Bromo-5- Chloro-1H-Triazolo[4,5-B]Pyridine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br401

b:12.4
occ:0.84
 BR9 A:QWN401 0.0 12.4 0.8
C08 A:QWN401 1.9 10.1 0.8
C10 A:QWN401 2.8 9.0 0.8
C06 A:QWN401 2.9 10.1 0.8
H101 A:QWN401 2.9 10.8 0.8
HD11 A:ILE96 3.0 12.9 1.0
HG21 A:VAL67 3.1 14.1 1.0
HG12 A:ILE96 3.2 12.0 1.0
CL7 A:QWN401 3.3 12.1 0.8
HB A:VAL67 3.3 13.1 1.0
HG11 A:VAL67 3.3 13.9 1.0
HB2 A:PHE114 3.4 11.1 1.0
HB3 A:PHE114 3.5 11.1 1.0
HG21 A:ILE175 3.6 11.6 1.0
O A:GLU115 3.6 11.7 1.0
CD1 A:ILE96 3.7 10.7 1.0
HD13 A:ILE96 3.7 12.9 1.0
SD A:MET164 3.8 15.0 0.4
CB A:VAL67 3.8 10.9 1.0
CG1 A:ILE96 3.9 10.0 1.0
CB A:PHE114 3.9 9.2 1.0
CG2 A:VAL67 3.9 11.7 1.0
CG1 A:VAL67 4.0 11.6 1.0
HG22 A:ILE117 4.0 22.8 1.0
HE1 A:MET164 4.1 17.4 0.4
C11 A:QWN401 4.1 9.0 0.8
N05 A:QWN401 4.1 9.3 0.8
HG22 A:ILE175 4.1 11.6 1.0
HG12 A:VAL67 4.2 13.9 1.0
HG13 A:ILE96 4.3 12.0 1.0
CG2 A:ILE175 4.3 9.6 1.0
CG A:PHE114 4.3 9.3 1.0
HG23 A:VAL67 4.3 14.1 1.0
HD13 A:ILE175 4.5 12.0 1.0
HD2 A:PHE114 4.5 12.3 1.0
HG3 A:MET164 4.5 18.7 0.6
CE A:MET164 4.6 14.5 0.4
HD12 A:ILE96 4.6 12.9 1.0
C04 A:QWN401 4.6 8.9 0.8
CD2 A:PHE114 4.6 10.2 1.0
HB A:ILE175 4.6 9.9 1.0
HG22 A:VAL67 4.6 14.1 1.0
HA A:TYR116 4.7 15.5 1.0
CG2 A:ILE117 4.8 19.0 1.0
HG13 A:VAL67 4.8 13.9 1.0
H A:ILE117 4.8 16.3 1.0
C A:GLU115 4.8 11.6 1.0
HG21 A:ILE117 4.9 22.8 1.0
HG23 A:ILE117 5.0 22.8 1.0

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 03:21:03 2024

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