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Bromine in PDB 7qgd: H. Sapiens CK2 Kinase Alpha Subunit in Complex with the Atp- Competitive Inhibitor 5,6-Dibromobenzotriazole at pH 8.5

Enzymatic activity of H. Sapiens CK2 Kinase Alpha Subunit in Complex with the Atp- Competitive Inhibitor 5,6-Dibromobenzotriazole at pH 8.5

All present enzymatic activity of H. Sapiens CK2 Kinase Alpha Subunit in Complex with the Atp- Competitive Inhibitor 5,6-Dibromobenzotriazole 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-Dibromobenzotriazole at pH 8.5, PDB code: 7qgd 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) 45.80 / 2.30
Space group P 42 21 2
Cell size a, b, c (Å), α, β, γ (°) 129.538, 129.538, 60.891, 90, 90, 90
R / Rfree (%) 17.9 / 22.1

Other elements in 7qgd:

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

Bromine binding site 1 out of 4 in 7qgd

Go back to Bromine Binding Sites List in 7qgd
Bromine binding site 1 out of 4 in the H. Sapiens CK2 Kinase Alpha Subunit in Complex with the Atp- Competitive Inhibitor 5,6-Dibromobenzotriazole 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-Dibromobenzotriazole at pH 8.5 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br401

b:48.9
occ:1.00
 BR1 A:7M0401 0.0 48.9 1.0
C1 A:7M0401 1.9 39.8 1.0
C4 A:7M0401 2.8 37.5 1.0
C2 A:7M0401 2.9 36.6 1.0
BR2 A:7M0401 3.3 35.9 1.0
CE A:MET163 3.8 51.8 1.0
CG1 A:VAL66 3.9 33.2 1.0
CG2 A:VAL116 4.0 45.7 1.0
C6 A:7M0401 4.1 36.0 1.0
C3 A:7M0401 4.2 35.7 1.0
CG1 A:VAL53 4.3 41.4 1.0
OD1 A:ASN118 4.4 57.7 1.0
CG2 A:VAL66 4.5 32.5 1.0
SD A:MET163 4.5 50.1 1.0
CD1 A:ILE174 4.6 29.1 1.0
CG A:MET163 4.6 44.4 1.0
C7 A:7M0401 4.6 35.5 1.0
CB A:VAL66 4.7 32.5 1.0
CD1 A:LEU45 4.8 54.4 1.0
CD A:ARG47 4.8 63.3 1.0

Bromine binding site 2 out of 4 in 7qgd

Go back to Bromine Binding Sites List in 7qgd
Bromine binding site 2 out of 4 in the H. Sapiens CK2 Kinase Alpha Subunit in Complex with the Atp- Competitive Inhibitor 5,6-Dibromobenzotriazole 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-Dibromobenzotriazole at pH 8.5 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br401

b:35.9
occ:1.00
 BR2 A:7M0401 0.0 35.9 1.0
C2 A:7M0401 1.9 36.6 1.0
C3 A:7M0401 2.8 35.7 1.0
C1 A:7M0401 2.8 39.8 1.0
BR1 A:7M0401 3.3 48.9 1.0
CD1 A:ILE95 3.5 29.9 1.0
CG1 A:ILE95 3.7 28.8 1.0
CB A:PHE113 3.8 30.3 1.0
CG2 A:VAL116 3.8 45.7 1.0
CG1 A:VAL66 3.9 33.2 1.0
CB A:VAL66 3.9 32.5 1.0
O A:GLU114 3.9 36.2 0.6
CG2 A:VAL66 4.1 32.5 1.0
C7 A:7M0401 4.1 35.5 1.0
CG A:PHE113 4.1 30.2 1.0
O A:GLU114 4.1 35.2 0.4
C4 A:7M0401 4.1 37.5 1.0
CD2 A:PHE113 4.4 29.8 1.0
CG2 A:ILE174 4.5 27.2 1.0
C6 A:7M0401 4.6 36.0 1.0
CG1 A:VAL116 4.7 45.5 1.0
CD1 A:PHE113 4.8 29.6 1.0
CB A:VAL116 4.9 45.6 1.0

Bromine binding site 3 out of 4 in 7qgd

Go back to Bromine Binding Sites List in 7qgd
Bromine binding site 3 out of 4 in the H. Sapiens CK2 Kinase Alpha Subunit in Complex with the Atp- Competitive Inhibitor 5,6-Dibromobenzotriazole 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-Dibromobenzotriazole at pH 8.5 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br402

b:50.4
occ:0.50
 BR1 A:7M0402 0.0 50.4 0.5
C1 A:7M0402 1.9 53.0 0.5
C2 A:7M0402 2.8 53.8 0.5
C4 A:7M0402 2.8 53.1 0.5
O A:TYR39 3.0 38.9 1.0
BR2 A:7M0402 3.2 58.6 0.5
O A:GLN36 3.2 49.9 0.5
CG A:GLN36 3.4 50.8 0.5
O A:GLN36 3.4 50.8 0.5
C A:TYR39 3.7 40.7 1.0
O A:HOH708 3.7 43.7 1.0
CD A:GLN36 3.7 59.1 0.5
NE2 A:GLN36 3.7 60.3 0.5
NE2 A:GLN36 3.9 50.6 0.5
CG A:GLN36 3.9 57.3 0.5
CG A:LEU41 4.0 36.7 1.0
OE1 A:GLN36 4.1 61.6 0.5
C6 A:7M0402 4.1 54.0 0.5
C3 A:7M0402 4.1 54.0 0.5
CD A:GLN36 4.1 51.2 0.5
CA A:GLN40 4.2 40.6 1.0
C A:GLN36 4.2 53.3 0.5
CD2 A:LEU41 4.2 36.6 1.0
C A:GLN36 4.2 51.8 0.5
N A:GLN40 4.2 40.8 1.0
N A:LEU41 4.3 37.4 1.0
CB A:TYR39 4.3 38.8 1.0
CB A:GLN36 4.3 55.3 0.5
CB A:GLN36 4.4 50.9 0.5
CA A:TYR39 4.5 41.0 1.0
C7 A:7M0402 4.6 54.1 0.5
C A:GLN40 4.6 38.9 1.0
CD1 A:LEU41 4.7 36.5 1.0
O A:HOH755 4.8 35.0 0.5
CA A:GLN36 4.8 53.9 0.5
CA A:GLN36 4.8 51.4 0.5
N A:TYR39 5.0 41.5 1.0

Bromine binding site 4 out of 4 in 7qgd

Go back to Bromine Binding Sites List in 7qgd
Bromine binding site 4 out of 4 in the H. Sapiens CK2 Kinase Alpha Subunit in Complex with the Atp- Competitive Inhibitor 5,6-Dibromobenzotriazole 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-Dibromobenzotriazole at pH 8.5 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br402

b:58.6
occ:0.50
 BR2 A:7M0402 0.0 58.6 0.5
NE2 A:GLN36 1.7 50.6 0.5
C2 A:7M0402 1.9 53.8 0.5
CD A:GLN36 2.1 51.2 0.5
CG A:GLN36 2.1 50.8 0.5
C1 A:7M0402 2.8 53.0 0.5
C3 A:7M0402 2.9 54.0 0.5
OE1 A:GLN36 3.2 51.9 0.5
BR1 A:7M0402 3.2 50.4 0.5
OE1 A:GLN36 3.6 61.6 0.5
CB A:GLN36 3.6 55.3 0.5
CB A:GLN36 3.6 50.9 0.5
CG1 A:VAL67 3.8 36.7 1.0
CD A:GLN36 4.0 59.1 0.5
C7 A:7M0402 4.1 54.1 0.5
C4 A:7M0402 4.1 53.1 0.5
CD2 A:LEU41 4.2 36.6 1.0
CG2 A:VAL101 4.3 40.6 1.0
CG A:GLN36 4.3 57.3 0.5
O A:GLN36 4.3 50.8 0.5
O A:GLN36 4.3 49.9 0.5
CA A:GLN36 4.3 53.9 0.5
CA A:GLN36 4.4 51.4 0.5
CG2 A:VAL67 4.5 35.2 1.0
CB A:TYR39 4.6 38.8 1.0
C6 A:7M0402 4.6 54.0 0.5
CB A:ALA110 4.6 37.0 1.0
CB A:VAL67 4.7 35.5 1.0
C A:GLN36 4.7 53.3 0.5
C A:GLN36 4.8 51.8 0.5
CG A:LEU41 4.9 36.7 1.0
NE2 A:GLN36 4.9 60.3 0.5

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 04:24:02 2024

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