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Bromine in PDB 5owl: Low Salt Structure of Human Protein Kinase CK2ALPHA in Complex with 3- Aminopropyl-4,5,6,7-Tetrabromobenzimidazol

Enzymatic activity of Low Salt Structure of Human Protein Kinase CK2ALPHA in Complex with 3- Aminopropyl-4,5,6,7-Tetrabromobenzimidazol

All present enzymatic activity of Low Salt Structure of Human Protein Kinase CK2ALPHA in Complex with 3- Aminopropyl-4,5,6,7-Tetrabromobenzimidazol:
2.7.11.1;

Protein crystallography data

The structure of Low Salt Structure of Human Protein Kinase CK2ALPHA in Complex with 3- Aminopropyl-4,5,6,7-Tetrabromobenzimidazol, PDB code: 5owl was solved by K.Niefind, M.Bretner, C.Chojnacki, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 63.18 / 2.23
Space group P 43 21 2
Cell size a, b, c (Å), α, β, γ (°) 126.364, 126.364, 125.271, 90.00, 90.00, 90.00
R / Rfree (%) 21.1 / 24.9

Bromine Binding Sites:

The binding sites of Bromine atom in the Low Salt Structure of Human Protein Kinase CK2ALPHA in Complex with 3- Aminopropyl-4,5,6,7-Tetrabromobenzimidazol (pdb code 5owl). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 8 binding sites of Bromine where determined in the Low Salt Structure of Human Protein Kinase CK2ALPHA in Complex with 3- Aminopropyl-4,5,6,7-Tetrabromobenzimidazol, PDB code: 5owl:
Jump to Bromine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Bromine binding site 1 out of 8 in 5owl

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Bromine binding site 1 out of 8 in the Low Salt Structure of Human Protein Kinase CK2ALPHA in Complex with 3- Aminopropyl-4,5,6,7-Tetrabromobenzimidazol


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Low Salt Structure of Human Protein Kinase CK2ALPHA in Complex with 3- Aminopropyl-4,5,6,7-Tetrabromobenzimidazol within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br401

b:0.1
occ:1.00
 BR1 A:B0K401 0.0 0.1 1.0
C4 A:B0K401 1.9 0.9 1.0
C5 A:B0K401 2.9 0.6 1.0
C3 A:B0K401 3.0 0.7 1.0
N17 A:B0K401 3.1 35.4 1.0
C15 A:B0K401 3.2 73.5 1.0
BR2 A:B0K401 3.3 80.9 1.0
C14 A:B0K401 3.3 95.5 1.0
N7 A:B0K401 3.5 0.0 1.0
C16 A:B0K401 3.6 48.0 1.0
CD2 A:PHE113 3.7 50.9 1.0
CG A:PHE113 3.8 50.9 1.0
CB A:PHE113 4.1 48.4 1.0
C6 A:B0K401 4.2 0.1 1.0
CG1 A:VAL66 4.2 41.2 1.0
CE2 A:PHE113 4.2 50.5 1.0
C2 A:B0K401 4.2 0.7 1.0
CG2 A:ILE174 4.4 48.5 1.0
CD1 A:ILE174 4.4 44.9 1.0
CB A:ILE174 4.4 44.0 1.0
CD1 A:PHE113 4.4 46.7 1.0
CG1 A:ILE95 4.6 48.4 1.0
C1 A:B0K401 4.7 0.1 1.0
CZ A:PHE113 4.8 43.3 1.0
C8 A:B0K401 4.8 0.3 1.0
CB A:VAL66 4.8 49.4 1.0
CE1 A:PHE113 4.8 46.4 1.0
CD1 A:ILE95 5.0 48.4 1.0
CG1 A:ILE174 5.0 46.6 1.0

Bromine binding site 2 out of 8 in 5owl

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Bromine binding site 2 out of 8 in the Low Salt Structure of Human Protein Kinase CK2ALPHA in Complex with 3- Aminopropyl-4,5,6,7-Tetrabromobenzimidazol


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Low Salt Structure of Human Protein Kinase CK2ALPHA in Complex with 3- Aminopropyl-4,5,6,7-Tetrabromobenzimidazol within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br401

b:80.9
occ:1.00
 BR2 A:B0K401 0.0 80.9 1.0
C5 A:B0K401 1.9 0.6 1.0
C4 A:B0K401 2.9 0.9 1.0
C6 A:B0K401 2.9 0.1 1.0
O A:GLU114 3.2 48.6 1.0
BR1 A:B0K401 3.3 0.1 1.0
BR3 A:B0K401 3.3 0.2 1.0
CG2 A:VAL66 3.7 49.6 1.0
CD1 A:ILE95 3.8 48.4 1.0
CB A:VAL66 3.9 49.4 1.0
CG1 A:VAL66 4.2 41.2 1.0
C1 A:B0K401 4.2 0.1 1.0
C3 A:B0K401 4.2 0.7 1.0
N A:VAL116 4.3 57.4 1.0
CB A:PHE113 4.4 48.4 1.0
C A:GLU114 4.4 53.0 1.0
CG2 A:VAL116 4.5 52.5 1.0
CG1 A:ILE95 4.5 48.4 1.0
CB A:VAL116 4.7 54.5 1.0
CA A:HIS115 4.7 57.2 1.0
CG A:MET163 4.7 55.4 1.0
C2 A:B0K401 4.7 0.7 1.0
CG2 A:ILE174 4.8 48.5 1.0
C A:HIS115 4.9 60.1 1.0

Bromine binding site 3 out of 8 in 5owl

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Bromine binding site 3 out of 8 in the Low Salt Structure of Human Protein Kinase CK2ALPHA in Complex with 3- Aminopropyl-4,5,6,7-Tetrabromobenzimidazol


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 3 of Low Salt Structure of Human Protein Kinase CK2ALPHA in Complex with 3- Aminopropyl-4,5,6,7-Tetrabromobenzimidazol within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br401

b:0.2
occ:1.00
 BR3 A:B0K401 0.0 0.2 1.0
C6 A:B0K401 1.9 0.1 1.0
C5 A:B0K401 2.9 0.6 1.0
C1 A:B0K401 2.9 0.1 1.0
O A:VAL116 3.0 62.5 1.0
BR2 A:B0K401 3.3 80.9 1.0
BR4 A:B0K401 3.4 0.8 1.0
SD A:MET163 4.0 56.1 1.0
N A:VAL116 4.0 57.4 1.0
C A:VAL116 4.0 59.6 1.0
CG2 A:VAL66 4.1 49.6 1.0
CB A:VAL116 4.1 54.5 1.0
C4 A:B0K401 4.2 0.9 1.0
C2 A:B0K401 4.2 0.7 1.0
CB A:ASN118 4.3 59.3 1.0
CA A:VAL116 4.3 59.5 1.0
CG A:MET163 4.4 55.4 1.0
CD1 A:LEU45 4.6 50.9 1.0
C3 A:B0K401 4.8 0.7 1.0
N A:ASN118 4.8 60.9 1.0
CB A:MET163 4.9 51.6 1.0

Bromine binding site 4 out of 8 in 5owl

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Bromine binding site 4 out of 8 in the Low Salt Structure of Human Protein Kinase CK2ALPHA in Complex with 3- Aminopropyl-4,5,6,7-Tetrabromobenzimidazol


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 4 of Low Salt Structure of Human Protein Kinase CK2ALPHA in Complex with 3- Aminopropyl-4,5,6,7-Tetrabromobenzimidazol within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br401

b:0.8
occ:1.00
 BR4 A:B0K401 0.0 0.8 1.0
C1 A:B0K401 1.9 0.1 1.0
C6 A:B0K401 2.9 0.1 1.0
C2 A:B0K401 2.9 0.7 1.0
N9 A:B0K401 3.4 0.4 1.0
BR3 A:B0K401 3.4 0.2 1.0
SD A:MET163 3.8 56.1 1.0
CD1 A:LEU45 4.1 50.9 1.0
C3 A:B0K401 4.2 0.7 1.0
C5 A:B0K401 4.2 0.6 1.0
ND2 A:ASN118 4.3 58.5 1.0
CB A:LEU45 4.4 53.7 1.0
C8 A:B0K401 4.7 0.3 1.0
CB A:ASN118 4.7 59.3 1.0
CG A:LEU45 4.7 57.4 1.0
C4 A:B0K401 4.7 0.9 1.0
CE A:MET163 4.8 54.4 1.0
O A:LEU45 4.8 61.3 1.0
CG A:ASN118 4.9 62.4 1.0

Bromine binding site 5 out of 8 in 5owl

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Bromine binding site 5 out of 8 in the Low Salt Structure of Human Protein Kinase CK2ALPHA in Complex with 3- Aminopropyl-4,5,6,7-Tetrabromobenzimidazol


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 5 of Low Salt Structure of Human Protein Kinase CK2ALPHA in Complex with 3- Aminopropyl-4,5,6,7-Tetrabromobenzimidazol within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br401

b:0.1
occ:1.00
 BR1 B:B0K401 0.0 0.1 1.0
C4 B:B0K401 1.9 0.5 1.0
C5 B:B0K401 2.9 99.2 1.0
C3 B:B0K401 3.0 0.2 1.0
N17 B:B0K401 3.1 35.0 1.0
C15 B:B0K401 3.2 74.8 1.0
BR2 B:B0K401 3.2 77.8 1.0
C14 B:B0K401 3.3 90.0 1.0
N7 B:B0K401 3.5 0.9 1.0
C16 B:B0K401 3.6 48.4 1.0
CD2 B:PHE113 3.7 50.8 1.0
CG B:PHE113 3.8 50.4 1.0
CB B:PHE113 4.1 51.5 1.0
CE2 B:PHE113 4.1 49.7 1.0
C6 B:B0K401 4.2 0.5 1.0
C2 B:B0K401 4.2 0.1 1.0
CD1 B:PHE113 4.4 49.5 1.0
CG1 B:VAL66 4.4 46.2 1.0
CG2 B:ILE174 4.4 49.8 1.0
CB B:ILE174 4.4 50.2 1.0
CD1 B:ILE174 4.4 50.5 1.0
CG1 B:ILE95 4.6 41.5 1.0
CZ B:PHE113 4.7 48.8 1.0
C1 B:B0K401 4.7 0.7 1.0
C8 B:B0K401 4.8 0.9 1.0
CE1 B:PHE113 4.8 53.1 1.0
CD1 B:ILE95 4.9 40.9 1.0

Bromine binding site 6 out of 8 in 5owl

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Bromine binding site 6 out of 8 in the Low Salt Structure of Human Protein Kinase CK2ALPHA in Complex with 3- Aminopropyl-4,5,6,7-Tetrabromobenzimidazol


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 6 of Low Salt Structure of Human Protein Kinase CK2ALPHA in Complex with 3- Aminopropyl-4,5,6,7-Tetrabromobenzimidazol within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br401

b:77.8
occ:1.00
 BR2 B:B0K401 0.0 77.8 1.0
C5 B:B0K401 1.9 99.2 1.0
C4 B:B0K401 2.9 0.5 1.0
C6 B:B0K401 2.9 0.5 1.0
BR1 B:B0K401 3.2 0.1 1.0
O B:GLU114 3.2 61.0 1.0
BR3 B:B0K401 3.4 91.6 1.0
CD1 B:ILE95 3.8 40.9 1.0
CG2 B:VAL66 3.8 54.5 1.0
CB B:VAL66 3.9 50.5 1.0
CG1 B:VAL66 4.1 46.2 1.0
C1 B:B0K401 4.2 0.7 1.0
C3 B:B0K401 4.2 0.2 1.0
CB B:PHE113 4.3 51.5 1.0
N B:VAL116 4.3 60.3 1.0
CG2 B:VAL116 4.4 68.9 1.0
C B:GLU114 4.5 59.4 1.0
CG1 B:ILE95 4.5 41.5 1.0
CB B:VAL116 4.6 66.0 1.0
C2 B:B0K401 4.7 0.1 1.0
CA B:HIS115 4.8 56.8 1.0
CG2 B:ILE174 4.9 49.8 1.0
C B:HIS115 4.9 57.7 1.0
CG B:MET163 4.9 62.2 1.0

Bromine binding site 7 out of 8 in 5owl

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Bromine binding site 7 out of 8 in the Low Salt Structure of Human Protein Kinase CK2ALPHA in Complex with 3- Aminopropyl-4,5,6,7-Tetrabromobenzimidazol


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 7 of Low Salt Structure of Human Protein Kinase CK2ALPHA in Complex with 3- Aminopropyl-4,5,6,7-Tetrabromobenzimidazol within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br401

b:91.6
occ:1.00
 BR3 B:B0K401 0.0 91.6 1.0
C6 B:B0K401 1.9 0.5 1.0
C5 B:B0K401 2.9 99.2 1.0
C1 B:B0K401 2.9 0.7 1.0
O B:VAL116 3.0 61.7 1.0
BR2 B:B0K401 3.4 77.8 1.0
BR4 B:B0K401 3.4 0.4 1.0
C B:VAL116 3.9 64.3 1.0
N B:VAL116 4.0 60.3 1.0
CB B:VAL116 4.1 66.0 1.0
CG2 B:VAL66 4.1 54.5 1.0
C4 B:B0K401 4.2 0.5 1.0
CA B:VAL116 4.2 64.7 1.0
SD B:MET163 4.2 64.8 1.0
C2 B:B0K401 4.2 0.1 1.0
CB B:ASN118 4.3 63.1 1.0
CG B:MET163 4.5 62.2 1.0
N B:ASN118 4.8 65.3 1.0
CD1 B:LEU45 4.8 56.2 1.0
C3 B:B0K401 4.8 0.2 1.0
CG2 B:VAL116 5.0 68.9 1.0
CG1 B:VAL116 5.0 65.2 1.0

Bromine binding site 8 out of 8 in 5owl

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Bromine binding site 8 out of 8 in the Low Salt Structure of Human Protein Kinase CK2ALPHA in Complex with 3- Aminopropyl-4,5,6,7-Tetrabromobenzimidazol


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 8 of Low Salt Structure of Human Protein Kinase CK2ALPHA in Complex with 3- Aminopropyl-4,5,6,7-Tetrabromobenzimidazol within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br401

b:0.4
occ:1.00
 BR4 B:B0K401 0.0 0.4 1.0
C1 B:B0K401 1.9 0.7 1.0
C6 B:B0K401 2.9 0.5 1.0
C2 B:B0K401 2.9 0.1 1.0
N9 B:B0K401 3.4 0.4 1.0
BR3 B:B0K401 3.4 91.6 1.0
SD B:MET163 3.8 64.8 1.0
C3 B:B0K401 4.2 0.2 1.0
C5 B:B0K401 4.2 99.2 1.0
ND2 B:ASN118 4.3 61.2 1.0
CD1 B:LEU45 4.4 56.2 1.0
CB B:ASN118 4.6 63.1 1.0
CB B:LEU45 4.6 51.5 1.0
C8 B:B0K401 4.7 0.9 1.0
C4 B:B0K401 4.7 0.5 1.0
CG B:ASN118 4.9 64.5 1.0
O B:LEU45 4.9 66.3 1.0
CE B:MET163 5.0 60.1 1.0

Reference:

K.Chojnacki, P.Winska, M.Wielechowska, E.Lukowska-Chojnacka, C.Tolzer, K.Niefind, M.Bretner. Biological Properties and Structural Study of New Aminoalkyl Derivatives of Benzimidazole and Benzotriazole, Dual Inhibitors of CK2 and PIM1 Kinases. Bioorg. Chem. V. 80 266 2018.
ISSN: ISSN 1090-2120
PubMed: 29966873
DOI: 10.1016/J.BIOORG.2018.06.022
Page generated: Thu Jul 11 00:38:12 2024

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