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

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

All present enzymatic activity of High 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 High Salt Structure of Human Protein Kinase CK2ALPHA in Complex with 3-Aminopropyl-4,5,6,7-Tetrabromobenzimidazol, PDB code: 5owh 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) 48.77 / 2.30
Space group P 43 21 2
Cell size a, b, c (Å), α, β, γ (°) 71.661, 71.661, 133.107, 90.00, 90.00, 90.00
R / Rfree (%) 21.9 / 26.3

Other elements in 5owh:

The structure of High Salt Structure of Human Protein Kinase CK2ALPHA in Complex with 3-Aminopropyl-4,5,6,7-Tetrabromobenzimidazol also contains other interesting chemical elements:

Chlorine (Cl) 1 atom

Bromine Binding Sites:

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

Bromine binding site 1 out of 4 in 5owh

Go back to Bromine Binding Sites List in 5owh
Bromine binding site 1 out of 4 in the High 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 High 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:75.4
occ:0.78
 BR1 A:B0K401 0.0 75.4 0.8
C4 A:B0K401 1.9 71.8 0.8
C5 A:B0K401 2.9 79.7 0.8
C3 A:B0K401 2.9 66.0 0.8
C14 A:B0K401 3.3 50.1 0.8
BR2 A:B0K401 3.3 78.0 0.8
N7 A:B0K401 3.4 62.2 0.8
CD1 A:ILE95 3.6 56.3 1.0
CG1 A:VAL66 4.0 46.0 1.0
CG1 A:ILE95 4.1 55.0 1.0
C6 A:B0K401 4.2 98.3 0.8
C2 A:B0K401 4.2 69.8 0.8
CB A:VAL66 4.3 48.7 1.0
CG2 A:ILE174 4.4 46.3 1.0
C15 A:B0K401 4.5 56.0 0.8
CB A:PHE113 4.5 53.2 1.0
CD2 A:PHE113 4.5 52.5 1.0
CG2 A:VAL66 4.6 48.1 1.0
CB A:VAL116 4.6 75.0 1.0
CG A:PHE113 4.7 57.7 1.0
C1 A:B0K401 4.7 93.7 0.8
C8 A:B0K401 4.7 68.1 0.8
CG2 A:VAL116 4.8 78.0 1.0
O A:GLU114 4.9 77.8 1.0

Bromine binding site 2 out of 4 in 5owh

Go back to Bromine Binding Sites List in 5owh
Bromine binding site 2 out of 4 in the High 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 High 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:78.0
occ:0.78
 BR2 A:B0K401 0.0 78.0 0.8
C5 A:B0K401 1.9 79.7 0.8
C6 A:B0K401 2.9 98.3 0.8
C4 A:B0K401 2.9 71.8 0.8
O A:VAL116 3.3 74.6 1.0
BR1 A:B0K401 3.3 75.4 0.8
BR3 A:B0K401 3.3 1.0 0.8
O A:ASN117 3.8 91.4 1.0
C A:VAL116 4.1 78.5 1.0
C1 A:B0K401 4.2 93.7 0.8
CB A:VAL116 4.2 75.0 1.0
C3 A:B0K401 4.2 66.0 0.8
CG2 A:VAL66 4.4 48.1 1.0
CG1 A:VAL66 4.4 46.0 1.0
C A:ASN117 4.5 90.7 1.0
CD1 A:LEU45 4.5 48.5 1.0
CG A:MET163 4.5 68.9 1.0
CA A:VAL116 4.6 74.3 1.0
SD A:MET163 4.7 80.0 1.0
CG1 A:VAL116 4.7 79.8 1.0
C2 A:B0K401 4.7 69.8 0.8
N A:VAL116 4.8 68.8 1.0
CA A:ASN118 4.8 90.5 1.0
CB A:VAL66 4.9 48.7 1.0
N A:ASN118 4.9 88.6 1.0
CE A:MET163 5.0 78.5 1.0
N A:ASN117 5.0 82.1 1.0

Bromine binding site 3 out of 4 in 5owh

Go back to Bromine Binding Sites List in 5owh
Bromine binding site 3 out of 4 in the High 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 High 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:1.0
occ:0.78
 BR3 A:B0K401 0.0 1.0 0.8
C6 A:B0K401 1.9 98.3 0.8
C1 A:B0K401 2.9 93.7 0.8
C5 A:B0K401 2.9 79.7 0.8
OD1 A:ASN118 3.1 85.0 1.0
BR2 A:B0K401 3.3 78.0 0.8
BR4 A:B0K401 3.3 0.3 0.8
CE A:MET163 3.5 78.5 1.0
CG A:ASN118 3.9 91.9 1.0
SD A:MET163 4.2 80.0 1.0
C4 A:B0K401 4.2 71.8 0.8
C2 A:B0K401 4.2 69.8 0.8
CA A:ASN118 4.4 90.5 1.0
CB A:ASN118 4.4 91.9 1.0
CG2 A:VAL53 4.4 57.8 1.0
CB A:LEU45 4.5 51.6 1.0
CG1 A:VAL53 4.6 61.5 1.0
O A:LEU45 4.6 78.8 1.0
C3 A:B0K401 4.7 66.0 0.8
CD1 A:LEU45 4.8 48.5 1.0
ND2 A:ASN118 4.8 91.3 1.0

Bromine binding site 4 out of 4 in 5owh

Go back to Bromine Binding Sites List in 5owh
Bromine binding site 4 out of 4 in the High 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 High 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:0.3
occ:0.78
 BR4 A:B0K401 0.0 0.3 0.8
C1 A:B0K401 1.9 93.7 0.8
C6 A:B0K401 2.9 98.3 0.8
C2 A:B0K401 2.9 69.8 0.8
BR3 A:B0K401 3.3 1.0 0.8
N9 A:B0K401 3.3 67.6 0.8
CG1 A:VAL53 3.6 61.5 1.0
CE A:MET163 4.1 78.5 1.0
C3 A:B0K401 4.2 66.0 0.8
C5 A:B0K401 4.2 79.7 0.8
CB A:VAL53 4.2 56.0 1.0
CG2 A:VAL53 4.6 57.8 1.0
C8 A:B0K401 4.6 68.1 0.8
CD1 A:ILE174 4.7 55.7 1.0
C4 A:B0K401 4.7 71.8 0.8

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: Sat Dec 12 02:29:05 2020

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