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Bromine in PDB 7qge: H. Sapiens CK2 Kinase Alpha Subunit in Complex with the Atp- Competitive Inhibitor 5,6,7,8-Tetrabromobenzotriazole (Tbbt) at pH 8.5

Enzymatic activity of H. Sapiens CK2 Kinase Alpha Subunit in Complex with the Atp- Competitive Inhibitor 5,6,7,8-Tetrabromobenzotriazole (Tbbt) at pH 8.5

All present enzymatic activity of H. Sapiens CK2 Kinase Alpha Subunit in Complex with the Atp- Competitive Inhibitor 5,6,7,8-Tetrabromobenzotriazole (Tbbt) at pH 8.5:
2.7.11.1;

Protein crystallography data

The structure of H. Sapiens CK2 Kinase Alpha Subunit in Complex with the Atp- Competitive Inhibitor 5,6,7,8-Tetrabromobenzotriazole (Tbbt) at pH 8.5, PDB code: 7qge was solved by M.Winiewska-Szajewska, H.Czapinska, M.Kaus-Drobek, A.Piasecka, K.Mieczkowska, M.Dadlez, M.Bochtler, J.Poznanski, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 45.20 / 2.27
Space group P 42 21 2
Cell size a, b, c (Å), α, β, γ (°) 127.839, 127.839, 61.231, 90, 90, 90
R / Rfree (%) 17.1 / 20.5

Other elements in 7qge:

The structure of H. Sapiens CK2 Kinase Alpha Subunit in Complex with the Atp- Competitive Inhibitor 5,6,7,8-Tetrabromobenzotriazole (Tbbt) at pH 8.5 also contains other interesting chemical elements:

Chlorine (Cl) 1 atom

Bromine Binding Sites:

The binding sites of Bromine atom in the H. Sapiens CK2 Kinase Alpha Subunit in Complex with the Atp- Competitive Inhibitor 5,6,7,8-Tetrabromobenzotriazole (Tbbt) at pH 8.5 (pdb code 7qge). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 8 binding sites of Bromine where determined in the H. Sapiens CK2 Kinase Alpha Subunit in Complex with the Atp- Competitive Inhibitor 5,6,7,8-Tetrabromobenzotriazole (Tbbt) at pH 8.5, PDB code: 7qge:
Jump to Bromine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Bromine binding site 1 out of 8 in 7qge

Go back to Bromine Binding Sites List in 7qge
Bromine binding site 1 out of 8 in the H. Sapiens CK2 Kinase Alpha Subunit in Complex with the Atp- Competitive Inhibitor 5,6,7,8-Tetrabromobenzotriazole (Tbbt) at pH 8.5


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of H. Sapiens CK2 Kinase Alpha Subunit in Complex with the Atp- Competitive Inhibitor 5,6,7,8-Tetrabromobenzotriazole (Tbbt) at pH 8.5 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br401

b:69.0
occ:0.55
 BR10 A:TBS401 0.0 69.0 0.6
C4 A:TBS401 1.9 66.3 0.6
C1 A:TBS401 2.9 67.4 0.6
C6 A:TBS401 2.9 63.1 0.6
N8 A:TBS401 3.2 67.9 0.5
BR11 A:TBS401 3.2 83.7 0.6
N5 A:TBS401 3.3 61.6 0.6
NE2 A:HIS160 3.5 55.4 0.6
CG2 A:VAL53 3.7 54.6 1.0
BR13 A:TBS401 3.7 73.4 0.5
CE1 A:HIS160 4.0 55.4 0.6
N9 A:TBS401 4.1 68.7 0.5
C7 A:TBS401 4.2 66.5 0.5
C7 A:TBS401 4.2 60.9 0.6
C2 A:TBS401 4.2 63.2 0.6
O A:ARG47 4.4 99.7 1.0
CB A:VAL53 4.4 55.0 1.0
C3 A:TBS401 4.5 66.7 0.5
N9 A:TBS401 4.6 60.2 0.6
O A:HOH728 4.6 70.4 1.0
CD2 A:HIS160 4.7 54.5 0.6
C3 A:TBS401 4.7 59.8 0.6
C A:ARG47 4.8 97.1 1.0
CA A:GLY46 4.9 78.2 1.0
C A:GLY46 4.9 82.6 1.0
CG1 A:VAL53 4.9 53.6 1.0
N A:ARG47 5.0 90.4 1.0

Bromine binding site 2 out of 8 in 7qge

Go back to Bromine Binding Sites List in 7qge
Bromine binding site 2 out of 8 in the H. Sapiens CK2 Kinase Alpha Subunit in Complex with the Atp- Competitive Inhibitor 5,6,7,8-Tetrabromobenzotriazole (Tbbt) at pH 8.5


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of H. Sapiens CK2 Kinase Alpha Subunit in Complex with the Atp- Competitive Inhibitor 5,6,7,8-Tetrabromobenzotriazole (Tbbt) at pH 8.5 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br401

b:58.8
occ:0.45
 BR10 A:TBS401 0.0 58.8 0.5
C4 A:TBS401 1.9 62.7 0.5
O A:VAL116 1.9 63.0 0.6
BR12 A:TBS401 2.6 61.9 0.6
C1 A:TBS401 2.9 62.6 0.5
C6 A:TBS401 2.9 65.1 0.5
C A:VAL116 2.9 64.6 0.6
O A:ASN117 2.9 66.1 0.6
O A:VAL116 3.1 65.2 0.5
C A:ASN117 3.1 68.0 0.6
BR11 A:TBS401 3.3 57.5 0.5
N5 A:TBS401 3.3 66.2 0.5
O A:HOH773 3.4 45.5 0.5
O A:HOH770 3.4 45.0 0.6
N A:ASN118 3.5 68.1 0.6
N A:ASN117 3.7 67.5 0.6
CA A:ASN118 3.7 67.1 0.6
C A:VAL116 3.8 65.2 0.5
CA A:ASN117 3.9 69.9 0.6
CA A:VAL116 3.9 62.2 0.6
N A:VAL116 3.9 58.9 0.5
CB A:VAL116 4.0 62.3 0.5
N A:VAL116 4.1 58.9 0.6
CG2 A:VAL66 4.1 45.7 1.0
CA A:VAL116 4.1 62.2 0.5
CB A:VAL116 4.1 62.5 0.6
C2 A:TBS401 4.2 65.3 0.5
C7 A:TBS401 4.2 66.5 0.5
SD A:MET163 4.4 57.1 1.0
C2 A:TBS401 4.4 63.2 0.6
CG A:MET163 4.4 52.2 1.0
CB A:ASN118 4.6 69.5 0.6
CD1 A:LEU45 4.6 61.1 1.0
CG1 A:VAL116 4.6 63.6 0.6
N9 A:TBS401 4.6 68.7 0.5
C3 A:TBS401 4.7 66.7 0.5
CB A:ASN118 4.8 74.6 0.5
BR13 A:TBS401 4.8 53.3 0.6
N A:ASN118 4.8 75.1 0.5
CG2 A:VAL116 4.9 61.8 0.5
CG1 A:VAL116 4.9 63.2 0.5
C A:ASN118 4.9 66.1 0.6
N A:ASN117 4.9 68.6 0.5

Bromine binding site 3 out of 8 in 7qge

Go back to Bromine Binding Sites List in 7qge
Bromine binding site 3 out of 8 in the H. Sapiens CK2 Kinase Alpha Subunit in Complex with the Atp- Competitive Inhibitor 5,6,7,8-Tetrabromobenzotriazole (Tbbt) at pH 8.5


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 3 of H. Sapiens CK2 Kinase Alpha Subunit in Complex with the Atp- Competitive Inhibitor 5,6,7,8-Tetrabromobenzotriazole (Tbbt) at pH 8.5 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br401

b:83.7
occ:0.55
 BR11 A:TBS401 0.0 83.7 0.6
N9 A:TBS401 0.9 68.7 0.5
N8 A:TBS401 1.1 67.9 0.5
C1 A:TBS401 1.9 67.4 0.6
N5 A:TBS401 2.2 66.2 0.5
C7 A:TBS401 2.4 66.5 0.5
C6 A:TBS401 2.8 65.1 0.5
C4 A:TBS401 2.9 66.3 0.6
C2 A:TBS401 2.9 63.2 0.6
OD1 A:ASN118 3.1 70.2 0.6
BR10 A:TBS401 3.2 69.0 0.6
BR12 A:TBS401 3.4 61.9 0.6
C3 A:TBS401 3.6 66.7 0.5
CE A:MET163 3.9 56.8 1.0
C6 A:TBS401 4.2 63.1 0.6
C4 A:TBS401 4.2 62.7 0.5
C3 A:TBS401 4.2 59.8 0.6
CG1 A:VAL53 4.3 53.6 1.0
CG A:ASN118 4.3 69.7 0.6
BR13 A:TBS401 4.3 73.4 0.5
CB A:LEU45 4.3 63.0 1.0
O A:LEU45 4.4 70.6 1.0
C A:LEU45 4.4 68.9 1.0
N A:GLY46 4.5 73.5 1.0
CB A:VAL53 4.5 55.0 1.0
CA A:GLY46 4.6 78.2 1.0
C7 A:TBS401 4.7 60.9 0.6
CE1 A:HIS160 4.7 55.4 0.6
C2 A:TBS401 4.8 65.3 0.5
CG2 A:VAL53 4.8 54.6 1.0

Bromine binding site 4 out of 8 in 7qge

Go back to Bromine Binding Sites List in 7qge
Bromine binding site 4 out of 8 in the H. Sapiens CK2 Kinase Alpha Subunit in Complex with the Atp- Competitive Inhibitor 5,6,7,8-Tetrabromobenzotriazole (Tbbt) at pH 8.5


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 4 of H. Sapiens CK2 Kinase Alpha Subunit in Complex with the Atp- Competitive Inhibitor 5,6,7,8-Tetrabromobenzotriazole (Tbbt) at pH 8.5 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br401

b:57.5
occ:0.45
 BR11 A:TBS401 0.0 57.5 0.5
O A:HOH770 0.7 45.0 0.6
C1 A:TBS401 1.9 62.6 0.5
BR13 A:TBS401 2.6 53.3 0.6
C2 A:TBS401 2.8 65.3 0.5
C4 A:TBS401 2.8 62.7 0.5
BR12 A:TBS401 3.2 68.2 0.5
BR10 A:TBS401 3.3 58.8 0.5
O A:GLU114 3.3 46.3 0.5
CD1 A:ILE95 3.4 39.0 0.5
CD1 A:ILE95 3.5 39.1 0.5
BR12 A:TBS401 3.5 61.9 0.6
CG2 A:VAL66 3.7 45.7 1.0
N A:VAL116 3.8 58.9 0.6
CB A:VAL116 3.8 62.5 0.6
N A:VAL116 3.9 58.9 0.5
O A:VAL116 3.9 63.0 0.6
O A:GLU114 3.9 47.2 0.6
CG2 A:VAL116 4.0 61.8 0.5
CB A:VAL66 4.0 44.9 1.0
C3 A:TBS401 4.1 66.7 0.5
C6 A:TBS401 4.1 65.1 0.5
C3 A:TBS401 4.2 59.8 0.6
CA A:VAL116 4.2 62.2 0.6
CB A:VAL116 4.2 62.3 0.5
CG1 A:ILE95 4.3 37.9 0.5
CG1 A:ILE95 4.3 38.0 0.5
CG1 A:VAL66 4.3 44.3 1.0
CG2 A:VAL116 4.4 62.9 0.6
C A:GLU114 4.4 47.6 0.5
C A:VAL116 4.4 64.6 0.6
C2 A:TBS401 4.4 63.2 0.6
CB A:PHE113 4.5 38.6 1.0
CA A:HIS115 4.6 54.0 0.5
C A:HIS115 4.6 55.6 0.5
C7 A:TBS401 4.6 66.5 0.5
CA A:VAL116 4.7 62.2 0.5
C A:HIS115 4.7 56.0 0.6
CG2 A:ILE174 4.9 38.7 1.0
CG1 A:VAL116 5.0 63.6 0.6
CA A:HIS115 5.0 54.6 0.6

Bromine binding site 5 out of 8 in 7qge

Go back to Bromine Binding Sites List in 7qge
Bromine binding site 5 out of 8 in the H. Sapiens CK2 Kinase Alpha Subunit in Complex with the Atp- Competitive Inhibitor 5,6,7,8-Tetrabromobenzotriazole (Tbbt) at pH 8.5


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 5 of H. Sapiens CK2 Kinase Alpha Subunit in Complex with the Atp- Competitive Inhibitor 5,6,7,8-Tetrabromobenzotriazole (Tbbt) at pH 8.5 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br401

b:61.9
occ:0.55
 BR12 A:TBS401 0.0 61.9 0.6
C6 A:TBS401 0.7 65.1 0.5
C4 A:TBS401 0.9 62.7 0.5
C7 A:TBS401 1.6 66.5 0.5
C1 A:TBS401 1.8 62.6 0.5
C2 A:TBS401 1.9 63.2 0.6
N5 A:TBS401 2.0 66.2 0.5
C3 A:TBS401 2.3 66.7 0.5
C2 A:TBS401 2.4 65.3 0.5
BR10 A:TBS401 2.6 58.8 0.5
N8 A:TBS401 2.7 67.9 0.5
N9 A:TBS401 2.8 68.7 0.5
C3 A:TBS401 2.9 59.8 0.6
C1 A:TBS401 2.9 67.4 0.6
BR13 A:TBS401 3.3 53.3 0.6
BR11 A:TBS401 3.4 83.7 0.6
BR11 A:TBS401 3.5 57.5 0.5
O A:HOH770 4.1 45.0 0.6
BR13 A:TBS401 4.1 73.4 0.5
CE A:MET163 4.1 56.8 1.0
CG1 A:VAL66 4.2 44.3 1.0
C7 A:TBS401 4.2 60.9 0.6
C4 A:TBS401 4.2 66.3 0.6
BR12 A:TBS401 4.2 68.2 0.5
SD A:MET163 4.3 57.1 1.0
CD1 A:LEU45 4.4 61.1 1.0
OD1 A:ASN118 4.4 70.2 0.6
CG2 A:VAL66 4.4 45.7 1.0
O A:VAL116 4.4 63.0 0.6
CG1 A:VAL53 4.4 53.6 1.0
CG A:MET163 4.5 52.2 1.0
CA A:ASN118 4.7 67.1 0.6
C6 A:TBS401 4.7 63.1 0.6
O A:ASN117 4.8 66.1 0.6
CB A:VAL66 4.8 44.9 1.0

Bromine binding site 6 out of 8 in 7qge

Go back to Bromine Binding Sites List in 7qge
Bromine binding site 6 out of 8 in the H. Sapiens CK2 Kinase Alpha Subunit in Complex with the Atp- Competitive Inhibitor 5,6,7,8-Tetrabromobenzotriazole (Tbbt) at pH 8.5


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 6 of H. Sapiens CK2 Kinase Alpha Subunit in Complex with the Atp- Competitive Inhibitor 5,6,7,8-Tetrabromobenzotriazole (Tbbt) at pH 8.5 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br401

b:68.2
occ:0.45
 BR12 A:TBS401 0.0 68.2 0.5
BR13 A:TBS401 0.9 53.3 0.6
C2 A:TBS401 1.9 65.3 0.5
C3 A:TBS401 2.4 59.8 0.6
C1 A:TBS401 2.8 62.6 0.5
C3 A:TBS401 2.9 66.7 0.5
C7 A:TBS401 3.0 60.9 0.6
O A:HOH542 3.1 23.6 0.6
N8 A:TBS401 3.1 60.0 0.6
BR11 A:TBS401 3.2 57.5 0.5
BR13 A:TBS401 3.4 73.4 0.5
O A:HOH542 3.4 37.0 0.5
CD2 A:PHE113 3.5 38.1 1.0
C2 A:TBS401 3.6 63.2 0.6
CG A:PHE113 3.6 37.7 1.0
O A:HOH770 3.7 45.0 0.6
CE2 A:PHE113 4.0 37.7 1.0
CB A:PHE113 4.0 38.6 1.0
CG1 A:ILE95 4.0 37.9 0.5
CG1 A:ILE95 4.1 38.0 0.5
C4 A:TBS401 4.1 62.7 0.5
C7 A:TBS401 4.2 66.5 0.5
CD1 A:PHE113 4.2 37.3 1.0
BR12 A:TBS401 4.2 61.9 0.6
CD1 A:ILE95 4.3 39.0 0.5
CG1 A:VAL66 4.3 44.3 1.0
C6 A:TBS401 4.4 63.1 0.6
CG2 A:ILE174 4.4 38.7 1.0
N9 A:TBS401 4.4 60.2 0.6
CD1 A:ILE95 4.4 39.1 0.5
CZ A:PHE113 4.5 37.4 1.0
CB A:ILE174 4.5 38.4 1.0
CE1 A:PHE113 4.6 37.3 1.0
C6 A:TBS401 4.7 65.1 0.5
CB A:VAL66 4.8 44.9 1.0
C1 A:TBS401 4.8 67.4 0.6
CD1 A:ILE174 4.9 38.6 1.0

Bromine binding site 7 out of 8 in 7qge

Go back to Bromine Binding Sites List in 7qge
Bromine binding site 7 out of 8 in the H. Sapiens CK2 Kinase Alpha Subunit in Complex with the Atp- Competitive Inhibitor 5,6,7,8-Tetrabromobenzotriazole (Tbbt) at pH 8.5


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 7 of H. Sapiens CK2 Kinase Alpha Subunit in Complex with the Atp- Competitive Inhibitor 5,6,7,8-Tetrabromobenzotriazole (Tbbt) at pH 8.5 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br401

b:53.3
occ:0.55
 BR13 A:TBS401 0.0 53.3 0.6
BR12 A:TBS401 0.9 68.2 0.5
C2 A:TBS401 1.0 65.3 0.5
C3 A:TBS401 1.9 59.8 0.6
C1 A:TBS401 1.9 62.6 0.5
C3 A:TBS401 2.2 66.7 0.5
BR11 A:TBS401 2.6 57.5 0.5
C2 A:TBS401 2.9 63.2 0.6
C7 A:TBS401 2.9 60.9 0.6
C4 A:TBS401 3.2 62.7 0.5
BR13 A:TBS401 3.2 73.4 0.5
O A:HOH770 3.3 45.0 0.6
BR12 A:TBS401 3.3 61.9 0.6
N8 A:TBS401 3.4 60.0 0.6
C7 A:TBS401 3.4 66.5 0.5
C6 A:TBS401 3.8 65.1 0.5
O A:HOH542 3.8 23.6 0.6
O A:HOH542 4.0 37.0 0.5
CG1 A:VAL66 4.1 44.3 1.0
CG2 A:ILE174 4.2 38.7 1.0
C6 A:TBS401 4.2 63.1 0.6
C1 A:TBS401 4.2 67.4 0.6
CD1 A:ILE95 4.3 39.0 0.5
CD2 A:PHE113 4.3 38.1 1.0
CG1 A:ILE95 4.4 37.9 0.5
CG1 A:ILE95 4.4 38.0 0.5
CG A:PHE113 4.4 37.7 1.0
CD1 A:ILE95 4.4 39.1 0.5
CB A:ILE174 4.5 38.4 1.0
CB A:PHE113 4.5 38.6 1.0
CD1 A:ILE174 4.5 38.6 1.0
CB A:VAL66 4.6 44.9 1.0
N9 A:TBS401 4.7 60.2 0.6
N8 A:TBS401 4.7 67.9 0.5
C4 A:TBS401 4.7 66.3 0.6
BR10 A:TBS401 4.8 58.8 0.5
CE2 A:PHE113 4.8 37.7 1.0
CG2 A:VAL66 5.0 45.7 1.0

Bromine binding site 8 out of 8 in 7qge

Go back to Bromine Binding Sites List in 7qge
Bromine binding site 8 out of 8 in the H. Sapiens CK2 Kinase Alpha Subunit in Complex with the Atp- Competitive Inhibitor 5,6,7,8-Tetrabromobenzotriazole (Tbbt) at pH 8.5


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 8 of H. Sapiens CK2 Kinase Alpha Subunit in Complex with the Atp- Competitive Inhibitor 5,6,7,8-Tetrabromobenzotriazole (Tbbt) at pH 8.5 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br401

b:73.4
occ:0.45
 BR13 A:TBS401 0.0 73.4 0.5
C7 A:TBS401 0.6 60.9 0.6
C6 A:TBS401 1.0 63.1 0.6
C3 A:TBS401 1.6 59.8 0.6
N8 A:TBS401 1.7 60.0 0.6
C3 A:TBS401 1.9 66.7 0.5
C4 A:TBS401 2.0 66.3 0.6
N5 A:TBS401 2.1 61.6 0.6
C2 A:TBS401 2.3 63.2 0.6
N9 A:TBS401 2.3 60.2 0.6
C1 A:TBS401 2.4 67.4 0.6
C7 A:TBS401 2.8 66.5 0.5
C2 A:TBS401 2.9 65.3 0.5
BR13 A:TBS401 3.2 53.3 0.6
N8 A:TBS401 3.3 67.9 0.5
BR12 A:TBS401 3.4 68.2 0.5
O A:HOH542 3.5 37.0 0.5
BR10 A:TBS401 3.7 69.0 0.6
CD1 A:ILE174 3.8 38.6 1.0
CG2 A:VAL53 3.9 54.6 1.0
CG1 A:VAL53 4.1 53.6 1.0
BR12 A:TBS401 4.1 61.9 0.6
C6 A:TBS401 4.2 65.1 0.5
C1 A:TBS401 4.2 62.6 0.5
O A:HOH542 4.2 23.6 0.6
BR11 A:TBS401 4.3 83.7 0.6
CB A:VAL53 4.6 55.0 1.0
N9 A:TBS401 4.6 68.7 0.5
C4 A:TBS401 4.7 62.7 0.5
CD A:LYS68 4.8 55.0 1.0
CG A:LYS68 5.0 54.2 1.0
CG1 A:ILE174 5.0 38.2 1.0
CE A:LYS68 5.0 56.4 1.0

Reference:

M.Winiewska-Szajewska, H.Czapinska, M.Kaus-Drobek, A.Fricke, K.Mieczkowska, M.Dadlez, M.Bochtler, J.Poznanski. Competition Between Electrostatic Interactions and Halogen Bonding in the Protein-Ligand System: Structural and Thermodynamic Studies of 5,6-Dibromobenzotriazole-HCK2 Alpha Complexes. Sci Rep V. 12 18964 2022.
ISSN: ESSN 2045-2322
PubMed: 36347916
DOI: 10.1038/S41598-022-23611-0
Page generated: Thu Jul 11 04:25:28 2024

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