Atomistry » Bromine » PDB 7oz7-7r3g » 7qge
Atomistry »
  Bromine »
    PDB 7oz7-7r3g »
      7qge »

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

Last articles

Zn in 9JYW
Zn in 9IR4
Zn in 9IR3
Zn in 9GMX
Zn in 9GMW
Zn in 9JEJ
Zn in 9ERF
Zn in 9ERE
Zn in 9EGV
Zn in 9EGW
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy