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Bromine in PDB 7a4b: Crystal Structure of Human Protein Kinase CK2ALPHA (CSNK2A1 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 (CSNK2A1 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 (CSNK2A1 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 (CSNK2A1 Gene Product) in Complex with the Atp-Competitive Inhibitor 5,6-Dibromo- 1H-Triazolo[4,5-B]Pyridine, PDB code: 7a4b 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) 90.04 / 2.06
Space group P 43 21 2
Cell size a, b, c (Å), α, β, γ (°) 127.329, 127.329, 124.884, 90.00, 90.00, 90.00
R / Rfree (%) 19.1 / 22.3

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 5,6-Dibromo- 1H-Triazolo[4,5-B]Pyridine (pdb code 7a4b). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 4 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 5,6-Dibromo- 1H-Triazolo[4,5-B]Pyridine, PDB code: 7a4b:
Jump to Bromine binding site number: 1; 2; 3; 4;

Bromine binding site 1 out of 4 in 7a4b

Go back to Bromine Binding Sites List in 7a4b
Bromine binding site 1 out of 4 in the Crystal Structure of Human Protein Kinase CK2ALPHA (CSNK2A1 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 (CSNK2A1 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:Br402

b:69.5
occ:0.60
 BR2 A:QXW402 0.0 69.5 0.6
C06 A:QXW402 1.9 27.6 0.6
N05 A:QXW402 2.8 23.4 0.6
C08 A:QXW402 2.9 16.7 0.6
BR1 A:QXW402 3.4 30.2 0.6
O A:HOH629 3.7 47.0 1.0
CG1 A:VAL53 3.9 34.3 1.0
CG1 A:VAL66 3.9 35.4 1.0
C04 A:QXW402 4.1 26.6 0.6
C10 A:QXW402 4.2 19.2 0.6
CE A:MET163 4.2 64.2 1.0
CG2 A:VAL116 4.4 47.3 1.0
CD1 A:ILE174 4.5 28.0 1.0
SD A:MET163 4.6 50.3 1.0
C11 A:QXW402 4.7 25.0 0.6
CG A:MET163 4.8 38.0 1.0
CG2 A:VAL66 4.8 34.4 1.0
CB A:VAL66 4.9 34.2 1.0
CD1 A:LEU45 4.9 31.2 1.0

Bromine binding site 2 out of 4 in 7a4b

Go back to Bromine Binding Sites List in 7a4b
Bromine binding site 2 out of 4 in the Crystal Structure of Human Protein Kinase CK2ALPHA (CSNK2A1 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 (CSNK2A1 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:Br402

b:30.2
occ:0.60
 BR1 A:QXW402 0.0 30.2 0.6
C08 A:QXW402 1.9 16.7 0.6
C10 A:QXW402 2.9 19.2 0.6
C06 A:QXW402 2.9 27.6 0.6
BR2 A:QXW402 3.4 69.5 0.6
CG2 A:VAL116 3.7 47.3 1.0
CD1 A:ILE95 3.7 29.9 1.0
CB A:PHE113 3.8 25.8 1.0
O A:GLU114 3.8 44.2 1.0
CG1 A:VAL66 3.8 35.4 1.0
CG1 A:ILE95 4.0 24.1 1.0
CB A:VAL66 4.0 34.2 1.0
N05 A:QXW402 4.2 23.4 0.6
C11 A:QXW402 4.2 25.0 0.6
CG A:PHE113 4.2 23.5 1.0
CG2 A:VAL66 4.3 34.4 1.0
CG2 A:ILE174 4.5 32.2 1.0
CD1 A:PHE113 4.6 23.4 1.0
C04 A:QXW402 4.7 26.6 0.6
CB A:VAL116 4.9 51.7 1.0
CD2 A:PHE113 4.9 23.9 1.0
CG1 A:VAL116 5.0 42.7 1.0

Bromine binding site 3 out of 4 in 7a4b

Go back to Bromine Binding Sites List in 7a4b
Bromine binding site 3 out of 4 in the Crystal Structure of Human Protein Kinase CK2ALPHA (CSNK2A1 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 3 of Crystal Structure of Human Protein Kinase CK2ALPHA (CSNK2A1 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
B:Br402

b:65.0
occ:0.62
 BR2 B:QXW402 0.0 65.0 0.6
C06 B:QXW402 1.9 27.1 0.6
N05 B:QXW402 2.8 26.1 0.6
C08 B:QXW402 2.9 18.1 0.6
BR1 B:QXW402 3.4 28.0 0.6
CE B:MET163 3.7 61.2 1.0
CG1 B:VAL53 3.9 25.1 1.0
CG1 B:VAL66 4.0 29.8 1.0
C04 B:QXW402 4.1 24.4 0.6
C10 B:QXW402 4.2 18.4 0.6
O B:HOH628 4.2 42.8 1.0
CD1 B:ILE174 4.4 26.5 1.0
CG2 B:VAL116 4.6 49.0 1.0
CD1 B:LEU45 4.7 27.5 1.0
C11 B:QXW402 4.7 21.2 0.6
CG2 B:VAL66 4.8 31.0 1.0
CG B:MET163 4.8 46.1 1.0
SD B:MET163 4.9 62.0 1.0
CB B:VAL66 4.9 29.9 1.0

Bromine binding site 4 out of 4 in 7a4b

Go back to Bromine Binding Sites List in 7a4b
Bromine binding site 4 out of 4 in the Crystal Structure of Human Protein Kinase CK2ALPHA (CSNK2A1 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 4 of Crystal Structure of Human Protein Kinase CK2ALPHA (CSNK2A1 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
B:Br402

b:28.0
occ:0.62
 BR1 B:QXW402 0.0 28.0 0.6
C08 B:QXW402 1.9 18.1 0.6
C10 B:QXW402 2.9 18.4 0.6
C06 B:QXW402 2.9 27.1 0.6
BR2 B:QXW402 3.4 65.0 0.6
CG2 B:VAL116 3.7 49.0 1.0
CD1 B:ILE95 3.7 29.0 1.0
CG1 B:VAL66 3.8 29.8 1.0
CB B:PHE113 3.9 23.7 1.0
CG1 B:ILE95 3.9 27.5 1.0
CB B:VAL66 4.0 29.9 1.0
O B:GLU114 4.0 39.8 1.0
N05 B:QXW402 4.2 26.1 0.6
C11 B:QXW402 4.2 21.2 0.6
CG2 B:VAL66 4.2 31.0 1.0
CG B:PHE113 4.3 23.6 1.0
CG2 B:ILE174 4.4 24.1 1.0
CD2 B:PHE113 4.6 24.1 1.0
C04 B:QXW402 4.7 24.4 0.6
CD1 B:PHE113 4.9 23.3 1.0
CB B:VAL116 5.0 52.9 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 03:25:25 2024

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