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Bromine in PDB 7qgb: H. Sapiens CK2 Kinase Alpha Subunit in Complex with the Atp- Competitive Inhibitor 5,6-Dibromobenzotriazole at pH 6.5

Enzymatic activity of H. Sapiens CK2 Kinase Alpha Subunit in Complex with the Atp- Competitive Inhibitor 5,6-Dibromobenzotriazole at pH 6.5

All present enzymatic activity of H. Sapiens CK2 Kinase Alpha Subunit in Complex with the Atp- Competitive Inhibitor 5,6-Dibromobenzotriazole at pH 6.5:
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 6.5, PDB code: 7qgb 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) 45.43 / 2.58
Space group P 42 21 2
Cell size a, b, c (Å), α, β, γ (°) 128.487, 128.487, 61.239, 90, 90, 90
R / Rfree (%) 18 / 23.4

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 6.5 (pdb code 7qgb). 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 6.5, PDB code: 7qgb:
Jump to Bromine binding site number: 1; 2; 3; 4;

Bromine binding site 1 out of 4 in 7qgb

Go back to Bromine Binding Sites List in 7qgb
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 6.5


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 6.5 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br401

b:51.7
occ:1.00
 BR1 A:7M0401 0.0 51.7 1.0
C1 A:7M0401 1.9 45.0 1.0
C4 A:7M0401 2.8 43.8 1.0
C2 A:7M0401 2.9 41.8 1.0
BR2 A:7M0401 3.4 42.1 1.0
CG1 A:VAL66 3.9 37.8 1.0
CE A:MET163 4.0 52.1 1.0
C6 A:7M0401 4.1 41.7 1.0
CG1 A:VAL53 4.1 49.3 1.0
C3 A:7M0401 4.2 40.7 1.0
CG2 A:VAL116 4.3 56.8 1.0
CD1 A:ILE174 4.5 31.6 1.0
SD A:MET163 4.5 49.9 1.0
CG A:MET163 4.5 46.5 1.0
OD1 A:ASN118 4.6 68.4 1.0
CG2 A:VAL66 4.6 38.4 1.0
CD1 A:LEU45 4.6 54.9 1.0
C7 A:7M0401 4.6 40.2 1.0
CD A:ARG47 4.6 77.7 1.0
CB A:VAL66 4.8 38.2 1.0
NE A:ARG47 4.9 78.8 1.0

Bromine binding site 2 out of 4 in 7qgb

Go back to Bromine Binding Sites List in 7qgb
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 6.5


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 6.5 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br401

b:42.1
occ:1.00
 BR2 A:7M0401 0.0 42.1 1.0
C2 A:7M0401 1.9 41.8 1.0
C3 A:7M0401 2.8 40.7 1.0
C1 A:7M0401 2.9 45.0 1.0
BR1 A:7M0401 3.4 51.7 1.0
CD1 A:ILE95 3.5 37.1 1.0
CG2 A:VAL116 3.7 56.8 1.0
CG1 A:ILE95 3.8 36.1 1.0
CB A:PHE113 3.8 35.4 1.0
CG1 A:VAL66 3.9 37.8 1.0
CB A:VAL66 4.0 38.2 1.0
O A:GLU114 4.0 46.5 1.0
CG A:PHE113 4.1 34.8 1.0
C7 A:7M0401 4.1 40.2 1.0
C4 A:7M0401 4.1 43.8 1.0
CG2 A:VAL66 4.2 38.4 1.0
CD2 A:PHE113 4.3 34.8 1.0
CG2 A:ILE174 4.5 31.3 1.0
C6 A:7M0401 4.6 41.7 1.0
CD1 A:PHE113 4.8 34.8 1.0
CB A:VAL116 5.0 55.8 1.0

Bromine binding site 3 out of 4 in 7qgb

Go back to Bromine Binding Sites List in 7qgb
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 6.5


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 6.5 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br402

b:59.8
occ:0.50
 BR1 A:7M0402 0.0 59.8 0.5
C1 A:7M0402 1.9 64.0 0.5
C4 A:7M0402 2.8 65.1 0.5
C2 A:7M0402 2.8 64.9 0.5
O A:TYR39 3.0 48.8 1.0
O A:GLN36 3.1 53.3 0.5
BR2 A:7M0402 3.3 68.8 0.5
O A:HOH636 3.3 46.4 1.0
CG A:GLN36 3.4 49.9 0.5
C A:TYR39 3.6 47.2 1.0
O A:GLN36 3.6 57.3 0.5
NE2 A:GLN36 3.9 48.9 0.5
CG A:GLN36 4.0 62.4 0.5
CD A:GLN36 4.1 64.5 0.5
C6 A:7M0402 4.1 66.3 0.5
CA A:GLN40 4.1 45.5 1.0
CD2 A:LEU41 4.1 39.4 1.0
CG A:LEU41 4.1 39.1 1.0
C3 A:7M0402 4.1 65.3 0.5
N A:GLN40 4.1 47.0 1.0
C A:GLN36 4.1 52.8 0.5
CD A:GLN36 4.2 49.3 0.5
CB A:TYR39 4.2 45.6 1.0
N A:LEU41 4.3 41.6 1.0
C A:GLN36 4.3 58.0 0.5
NE2 A:GLN36 4.4 64.9 0.5
CB A:GLN36 4.4 60.4 0.5
CA A:TYR39 4.4 47.7 1.0
OE1 A:GLN36 4.4 67.7 0.5
CB A:GLN36 4.5 50.4 0.5
C A:GLN40 4.6 42.6 1.0
C7 A:7M0402 4.6 66.3 0.5
CA A:GLN36 4.8 58.6 0.5
N A:TYR39 4.8 49.6 1.0
CA A:GLN36 4.9 51.6 0.5
CD1 A:LEU41 4.9 38.8 1.0

Bromine binding site 4 out of 4 in 7qgb

Go back to Bromine Binding Sites List in 7qgb
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 6.5


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 6.5 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br402

b:68.8
occ:0.50
 BR2 A:7M0402 0.0 68.8 0.5
CD A:GLN36 1.6 49.3 0.5
CG A:GLN36 1.8 49.9 0.5
C2 A:7M0402 1.9 64.9 0.5
NE2 A:GLN36 1.9 48.9 0.5
OE1 A:GLN36 2.4 47.6 0.5
C3 A:7M0402 2.8 65.3 0.5
C1 A:7M0402 2.9 64.0 0.5
CB A:GLN36 3.2 50.4 0.5
BR1 A:7M0402 3.3 59.8 0.5
CB A:GLN36 3.6 60.4 0.5
CG1 A:VAL67 3.9 43.1 1.0
OE1 A:GLN36 4.0 67.7 0.5
O A:GLN36 4.1 53.3 0.5
C7 A:7M0402 4.1 66.3 0.5
CA A:GLN36 4.1 51.6 0.5
C4 A:7M0402 4.2 65.1 0.5
CA A:GLN36 4.2 58.6 0.5
CD2 A:LEU41 4.3 39.4 1.0
CG A:GLN36 4.4 62.4 0.5
CG2 A:VAL101 4.4 43.7 1.0
CD1 A:ILE69 4.5 51.4 1.0
CD A:GLN36 4.5 64.5 0.5
O A:GLN36 4.5 57.3 0.5
C A:GLN36 4.6 52.8 0.5
C6 A:7M0402 4.6 66.3 0.5
O A:HOH531 4.7 43.4 1.0
CB A:ALA110 4.7 40.7 1.0
C A:GLN36 4.7 58.0 0.5
CG2 A:VAL67 4.9 41.5 1.0
CB A:VAL67 4.9 42.0 1.0
CB A:TYR39 5.0 45.6 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 04:24:02 2024

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