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Bromine in PDB 7a49: Crystal Structure of Human Protein Kinase CK2ALPHA (CSNK2A1 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 (CSNK2A1 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 (CSNK2A1 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 (CSNK2A1 Gene Product) in Complex with the Atp-Competitive Inhibitor 6-Bromo-5- Chloro-1H-Triazolo[4,5-B]Pyridine, PDB code: 7a49 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) 89.13 / 2.03
Space group P 43 21 2
Cell size a, b, c (Å), α, β, γ (°) 127.564, 127.564, 124.599, 90.00, 90.00, 90.00
R / Rfree (%) 18.9 / 21.6

Other elements in 7a49:

The structure of Crystal Structure of Human Protein Kinase CK2ALPHA (CSNK2A1 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 (CSNK2A1 Gene Product) in Complex with the Atp-Competitive Inhibitor 6-Bromo-5- Chloro-1H-Triazolo[4,5-B]Pyridine (pdb code 7a49). 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 (CSNK2A1 Gene Product) in Complex with the Atp-Competitive Inhibitor 6-Bromo-5- Chloro-1H-Triazolo[4,5-B]Pyridine, PDB code: 7a49:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in 7a49

Go back to Bromine Binding Sites List in 7a49
Bromine binding site 1 out of 2 in the Crystal Structure of Human Protein Kinase CK2ALPHA (CSNK2A1 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 (CSNK2A1 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:55.9
occ:0.87
 BR9 A:QWN401 0.0 55.9 0.9
C08 A:QWN401 1.9 39.1 0.9
C06 A:QWN401 2.9 41.1 0.9
C10 A:QWN401 2.9 40.3 0.9
CL7 A:QWN401 3.2 54.5 0.9
CD1 A:ILE95 3.6 44.3 1.0
CG2 A:VAL116 3.7 59.9 1.0
CB A:PHE113 3.8 42.9 1.0
CG1 A:VAL66 3.9 49.2 1.0
CG1 A:ILE95 3.9 44.9 1.0
CB A:VAL66 4.0 50.2 1.0
O A:GLU114 4.0 56.6 1.0
N05 A:QWN401 4.1 41.4 0.9
C11 A:QWN401 4.2 39.8 0.9
CG A:PHE113 4.2 44.2 1.0
CG2 A:VAL66 4.3 49.0 1.0
CG2 A:ILE174 4.5 45.4 1.0
CD1 A:PHE113 4.5 43.1 1.0
C04 A:QWN401 4.7 41.9 0.9
CG1 A:VAL116 4.9 58.4 1.0
CB A:VAL116 4.9 64.8 1.0
CD2 A:PHE113 5.0 44.6 1.0

Bromine binding site 2 out of 2 in 7a49

Go back to Bromine Binding Sites List in 7a49
Bromine binding site 2 out of 2 in the Crystal Structure of Human Protein Kinase CK2ALPHA (CSNK2A1 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 2 of Crystal Structure of Human Protein Kinase CK2ALPHA (CSNK2A1 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
B:Br401

b:50.3
occ:0.82
 BR9 B:QWN401 0.0 50.3 0.8
C08 B:QWN401 1.9 36.1 0.8
C10 B:QWN401 2.9 37.2 0.8
C06 B:QWN401 2.9 42.5 0.8
CL7 B:QWN401 3.3 50.9 0.8
CD1 B:ILE95 3.7 42.7 1.0
CG2 B:VAL116 3.7 69.1 1.0
CG1 B:VAL66 3.8 45.9 1.0
CB B:PHE113 3.9 46.3 1.0
CG1 B:ILE95 3.9 41.4 1.0
CB B:VAL66 3.9 44.9 1.0
O B:GLU114 4.1 50.1 1.0
N05 B:QWN401 4.1 43.3 0.8
CG2 B:VAL66 4.2 49.7 1.0
CG B:PHE113 4.2 45.2 1.0
C11 B:QWN401 4.2 36.9 0.8
CG2 B:ILE174 4.4 42.7 1.0
CD2 B:PHE113 4.4 45.8 1.0
C04 B:QWN401 4.7 39.4 0.8
CG1 B:VAL116 4.8 54.6 1.0
CB B:VAL116 4.9 69.5 1.0
CD1 B:PHE113 4.9 43.5 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 03:25:18 2024

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