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Bromine in PDB 7a4c: Crystal Structure of Human Protein Kinase CK2ALPHA (CSNK2A1 Gene Product) in Complex with the Atp-Competitive Inhibitor 5,6,7- Tribromo-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 5,6,7- Tribromo-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 5,6,7- Tribromo-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 5,6,7- Tribromo-1H-Triazolo[4,5-B]Pyridine, PDB code: 7a4c 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) 89.79 / 2.50
Space group P 43 21 2
Cell size a, b, c (Å), α, β, γ (°) 127.681, 127.681, 126.296, 90.00, 90.00, 90.00
R / Rfree (%) 20.6 / 23.2

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 5,6,7- Tribromo-1H-Triazolo[4,5-B]Pyridine (pdb code 7a4c). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 6 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 5,6,7- Tribromo-1H-Triazolo[4,5-B]Pyridine, PDB code: 7a4c:
Jump to Bromine binding site number: 1; 2; 3; 4; 5; 6;

Bromine binding site 1 out of 6 in 7a4c

Go back to Bromine Binding Sites List in 7a4c
Bromine binding site 1 out of 6 in the Crystal Structure of Human Protein Kinase CK2ALPHA (CSNK2A1 Gene Product) in Complex with the Atp-Competitive Inhibitor 5,6,7- Tribromo-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 5,6,7- Tribromo-1H-Triazolo[4,5-B]Pyridine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br401

b:56.1
occ:0.65
 BR3 A:QWW401 0.0 56.1 0.7
C06 A:QWW401 1.9 36.5 0.7
N05 A:QWW401 2.8 39.3 0.7
C08 A:QWW401 2.9 32.3 0.7
O A:VAL116 3.0 80.6 1.0
BR2 A:QWW401 3.4 43.4 0.7
O1 A:GOL403 3.4 63.9 1.0
CB A:VAL116 3.6 74.8 1.0
C A:VAL116 3.8 77.2 1.0
N A:VAL116 3.8 78.9 1.0
CA A:VAL116 4.0 73.9 1.0
C04 A:QWW401 4.1 35.2 0.7
SD A:MET163 4.1 43.6 1.0
O2 A:GOL403 4.2 59.8 1.0
C10 A:QWW401 4.2 29.9 0.7
CG2 A:VAL66 4.3 36.4 1.0
CB A:ASN118 4.4 66.6 1.0
CG A:MET163 4.5 34.6 1.0
CG2 A:VAL116 4.5 64.6 1.0
C1 A:GOL403 4.6 69.0 1.0
CG1 A:VAL116 4.6 79.1 1.0
CD1 A:LEU45 4.6 46.2 1.0
C2 A:GOL403 4.6 63.5 1.0
C12 A:QWW401 4.7 30.6 0.7
N A:ASN118 4.8 72.3 1.0
CB A:MET163 4.9 39.0 1.0
N A:ASN117 4.9 77.9 1.0
C A:HIS115 5.0 66.1 1.0

Bromine binding site 2 out of 6 in 7a4c

Go back to Bromine Binding Sites List in 7a4c
Bromine binding site 2 out of 6 in the Crystal Structure of Human Protein Kinase CK2ALPHA (CSNK2A1 Gene Product) in Complex with the Atp-Competitive Inhibitor 5,6,7- Tribromo-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 5,6,7- Tribromo-1H-Triazolo[4,5-B]Pyridine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br401

b:43.4
occ:0.65
 BR2 A:QWW401 0.0 43.4 0.7
C08 A:QWW401 1.9 32.3 0.7
C10 A:QWW401 2.9 29.9 0.7
C06 A:QWW401 2.9 36.5 0.7
BR1 A:QWW401 3.3 58.5 0.7
BR3 A:QWW401 3.4 56.1 0.7
O A:GLU114 3.6 57.5 1.0
CG2 A:VAL66 3.8 36.4 1.0
CD1 A:ILE95 4.0 31.1 1.0
CB A:VAL66 4.0 32.3 1.0
CG2 A:VAL116 4.1 64.6 1.0
CG1 A:VAL66 4.1 24.3 1.0
N05 A:QWW401 4.2 39.3 0.7
C12 A:QWW401 4.2 30.6 0.7
CB A:VAL116 4.4 74.8 1.0
CB A:PHE113 4.5 32.2 1.0
N A:VAL116 4.5 78.9 1.0
CG1 A:ILE95 4.6 28.0 1.0
CG2 A:ILE174 4.6 32.5 1.0
C04 A:QWW401 4.7 35.2 0.7
CG A:MET163 4.8 34.6 1.0
C A:GLU114 4.8 58.8 1.0

Bromine binding site 3 out of 6 in 7a4c

Go back to Bromine Binding Sites List in 7a4c
Bromine binding site 3 out of 6 in the Crystal Structure of Human Protein Kinase CK2ALPHA (CSNK2A1 Gene Product) in Complex with the Atp-Competitive Inhibitor 5,6,7- Tribromo-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 5,6,7- Tribromo-1H-Triazolo[4,5-B]Pyridine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br401

b:58.5
occ:0.65
 BR1 A:QWW401 0.0 58.5 0.7
C10 A:QWW401 1.9 29.9 0.7
C08 A:QWW401 2.9 32.3 0.7
C12 A:QWW401 2.9 30.6 0.7
O A:HOH566 3.1 21.8 1.0
BR2 A:QWW401 3.3 43.4 0.7
N01 A:QWW401 3.4 34.7 0.7
CD1 A:ILE174 3.9 30.3 1.0
CD2 A:PHE113 4.1 28.4 1.0
C06 A:QWW401 4.2 36.5 0.7
C04 A:QWW401 4.2 35.2 0.7
CB A:ILE174 4.2 30.6 1.0
CG1 A:VAL66 4.2 24.3 1.0
CG2 A:ILE174 4.3 32.5 1.0
CG A:PHE113 4.4 29.9 1.0
CE2 A:PHE113 4.4 30.0 1.0
CG1 A:ILE174 4.6 29.1 1.0
N05 A:QWW401 4.7 39.3 0.7
CB A:PHE113 4.8 32.2 1.0
N02 A:QWW401 4.8 31.8 0.7

Bromine binding site 4 out of 6 in 7a4c

Go back to Bromine Binding Sites List in 7a4c
Bromine binding site 4 out of 6 in the Crystal Structure of Human Protein Kinase CK2ALPHA (CSNK2A1 Gene Product) in Complex with the Atp-Competitive Inhibitor 5,6,7- Tribromo-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 5,6,7- Tribromo-1H-Triazolo[4,5-B]Pyridine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br401

b:65.9
occ:0.67
 BR3 B:QWW401 0.0 65.9 0.7
C06 B:QWW401 1.9 44.5 0.7
N05 B:QWW401 2.8 44.5 0.7
C08 B:QWW401 2.9 37.9 0.7
O B:VAL116 3.0 97.3 1.0
BR2 B:QWW401 3.3 57.1 0.7
C B:VAL116 3.7 99.8 1.0
CB B:VAL116 3.7 94.7 1.0
N B:VAL116 3.8 94.1 1.0
CA B:VAL116 4.0 97.3 1.0
C04 B:QWW401 4.1 38.5 0.7
CG2 B:VAL66 4.1 38.3 1.0
C10 B:QWW401 4.2 30.6 0.7
CB B:ASN118 4.5 73.4 1.0
SD B:MET163 4.5 51.0 1.0
CG2 B:VAL116 4.6 85.1 1.0
CG1 B:VAL116 4.7 89.7 1.0
C12 B:QWW401 4.7 33.0 0.7
N B:ASN118 4.7 80.1 1.0
O2 B:GOL402 4.8 68.3 1.0
CD1 B:LEU45 4.8 40.1 1.0
N B:ASN117 4.9 92.8 1.0
CG B:MET163 4.9 39.2 1.0
CE1 B:HIS115 4.9 76.9 1.0

Bromine binding site 5 out of 6 in 7a4c

Go back to Bromine Binding Sites List in 7a4c
Bromine binding site 5 out of 6 in the Crystal Structure of Human Protein Kinase CK2ALPHA (CSNK2A1 Gene Product) in Complex with the Atp-Competitive Inhibitor 5,6,7- Tribromo-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 5 of Crystal Structure of Human Protein Kinase CK2ALPHA (CSNK2A1 Gene Product) in Complex with the Atp-Competitive Inhibitor 5,6,7- Tribromo-1H-Triazolo[4,5-B]Pyridine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br401

b:57.1
occ:0.67
 BR2 B:QWW401 0.0 57.1 0.7
C08 B:QWW401 1.9 37.9 0.7
C10 B:QWW401 2.9 30.6 0.7
C06 B:QWW401 2.9 44.5 0.7
BR1 B:QWW401 3.3 48.3 0.7
BR3 B:QWW401 3.3 65.9 0.7
CD1 B:ILE95 3.8 27.3 1.0
O B:GLU114 3.8 50.7 1.0
CG2 B:VAL66 3.8 38.3 1.0
CG2 B:VAL116 4.0 85.1 1.0
CB B:VAL66 4.0 29.9 1.0
CG1 B:VAL66 4.1 25.0 1.0
N05 B:QWW401 4.2 44.5 0.7
C12 B:QWW401 4.2 33.0 0.7
CB B:VAL116 4.3 94.7 1.0
N B:VAL116 4.5 94.1 1.0
CB B:PHE113 4.5 33.2 1.0
CG1 B:ILE95 4.5 28.5 1.0
C04 B:QWW401 4.7 38.5 0.7
CG2 B:ILE174 4.9 29.5 1.0
C B:GLU114 5.0 40.7 1.0
CA B:VAL116 5.0 97.3 1.0

Bromine binding site 6 out of 6 in 7a4c

Go back to Bromine Binding Sites List in 7a4c
Bromine binding site 6 out of 6 in the Crystal Structure of Human Protein Kinase CK2ALPHA (CSNK2A1 Gene Product) in Complex with the Atp-Competitive Inhibitor 5,6,7- Tribromo-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 6 of Crystal Structure of Human Protein Kinase CK2ALPHA (CSNK2A1 Gene Product) in Complex with the Atp-Competitive Inhibitor 5,6,7- Tribromo-1H-Triazolo[4,5-B]Pyridine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br401

b:48.3
occ:0.67
 BR1 B:QWW401 0.0 48.3 0.7
C10 B:QWW401 1.9 30.6 0.7
C08 B:QWW401 2.9 37.9 0.7
C12 B:QWW401 2.9 33.0 0.7
O B:HOH560 3.2 15.6 1.0
BR2 B:QWW401 3.3 57.1 0.7
N01 B:QWW401 3.4 35.9 0.7
CD1 B:ILE174 4.0 26.2 1.0
CD2 B:PHE113 4.2 32.3 1.0
C06 B:QWW401 4.2 44.5 0.7
C04 B:QWW401 4.2 38.5 0.7
CB B:ILE174 4.2 29.3 1.0
CG2 B:ILE174 4.3 29.5 1.0
CG1 B:VAL66 4.4 25.0 1.0
CE2 B:PHE113 4.5 31.1 1.0
CG B:PHE113 4.5 31.8 1.0
N05 B:QWW401 4.7 44.5 0.7
CG1 B:ILE174 4.7 26.7 1.0
N02 B:QWW401 4.8 37.4 0.7
CG1 B:ILE95 4.8 28.5 1.0
CB B:PHE113 4.9 33.2 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 03:25:45 2024

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