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Bromine in PDB 8qcd: Structure of Protein Kinase CK2 Catalytic Subunit (Isoform CK2ALPHA'; CSNK2A2 Gene Product) in Complex with the Inhibitor 4,5,6,7- Tetrabromobenzotriazole

Enzymatic activity of Structure of Protein Kinase CK2 Catalytic Subunit (Isoform CK2ALPHA'; CSNK2A2 Gene Product) in Complex with the Inhibitor 4,5,6,7- Tetrabromobenzotriazole

All present enzymatic activity of Structure of Protein Kinase CK2 Catalytic Subunit (Isoform CK2ALPHA'; CSNK2A2 Gene Product) in Complex with the Inhibitor 4,5,6,7- Tetrabromobenzotriazole:
2.7.11.1;

Protein crystallography data

The structure of Structure of Protein Kinase CK2 Catalytic Subunit (Isoform CK2ALPHA'; CSNK2A2 Gene Product) in Complex with the Inhibitor 4,5,6,7- Tetrabromobenzotriazole, PDB code: 8qcd was solved by C.Werner, K.Niefind, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 24.92 / 1.03
Space group P 1
Cell size a, b, c (Å), α, β, γ (°) 46.338, 47.701, 50.342, 113.48, 90.45, 90.17
R / Rfree (%) 14.4 / 15.6

Bromine Binding Sites:

The binding sites of Bromine atom in the Structure of Protein Kinase CK2 Catalytic Subunit (Isoform CK2ALPHA'; CSNK2A2 Gene Product) in Complex with the Inhibitor 4,5,6,7- Tetrabromobenzotriazole (pdb code 8qcd). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 4 binding sites of Bromine where determined in the Structure of Protein Kinase CK2 Catalytic Subunit (Isoform CK2ALPHA'; CSNK2A2 Gene Product) in Complex with the Inhibitor 4,5,6,7- Tetrabromobenzotriazole, PDB code: 8qcd:
Jump to Bromine binding site number: 1; 2; 3; 4;

Bromine binding site 1 out of 4 in 8qcd

Go back to Bromine Binding Sites List in 8qcd
Bromine binding site 1 out of 4 in the Structure of Protein Kinase CK2 Catalytic Subunit (Isoform CK2ALPHA'; CSNK2A2 Gene Product) in Complex with the Inhibitor 4,5,6,7- Tetrabromobenzotriazole


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Structure of Protein Kinase CK2 Catalytic Subunit (Isoform CK2ALPHA'; CSNK2A2 Gene Product) in Complex with the Inhibitor 4,5,6,7- Tetrabromobenzotriazole within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br402

b:9.9
occ:1.00
BR10 A:TBS402 0.0 9.9 1.0
C4 A:TBS402 1.9 8.4 1.0
C6 A:TBS402 2.8 8.5 1.0
C1 A:TBS402 2.8 9.0 1.0
O A:ILE117 2.9 5.5 1.0
H A:ILE117 3.1 4.4 1.0
H51 A:TBS402 3.1 12.1 1.0
HG21 A:VAL67 3.2 6.4 1.0
HB A:ILE117 3.3 8.3 1.0
N5 A:TBS402 3.3 10.1 1.0
BR11 A:TBS402 3.3 12.9 1.0
O A:HOH502 3.7 21.7 1.0
HG3 A:MET164 3.9 11.0 1.0
N A:ILE117 3.9 3.6 1.0
HB2 A:ASN119 3.9 10.1 0.8
C A:ILE117 3.9 4.8 1.0
O A:HOH515 4.0 18.0 1.0
HB3 A:ASN119 4.1 8.7 0.2
SD A:MET164 4.1 11.9 1.0
C7 A:TBS402 4.1 9.4 1.0
C2 A:TBS402 4.1 11.5 1.0
CG2 A:VAL67 4.1 5.4 1.0
CB A:ILE117 4.1 6.9 1.0
HD13 A:LEU46 4.2 10.1 1.0
CA A:ILE117 4.2 4.7 1.0
CG A:ASN119 4.2 8.2 0.2
OD1 A:ASN119 4.3 9.0 0.2
H A:ASN119 4.3 7.5 0.8
H A:ASN119 4.3 7.5 0.2
HG22 A:VAL67 4.4 6.4 1.0
ND2 A:ASN119 4.4 8.9 0.2
HG23 A:VAL67 4.4 6.4 1.0
HB3 A:ASN119 4.4 10.1 0.8
CG A:MET164 4.5 9.1 1.0
HA A:TYR116 4.5 5.0 1.0
HD21 A:ASN119 4.5 10.6 0.2
N9 A:TBS402 4.6 11.8 1.0
HB3 A:MET164 4.6 7.4 1.0
CB A:ASN119 4.6 8.4 0.8
C3 A:TBS402 4.7 12.1 1.0
CB A:ASN119 4.7 7.2 0.2
HD11 A:LEU46 4.7 10.1 1.0
HD22 A:ASN119 4.7 10.6 0.2
HD1 A:TYR116 4.7 12.3 1.0
HG11 A:VAL67 4.7 7.1 1.0
HG12 A:ILE117 4.8 8.9 1.0
HG22 A:ILE117 4.8 10.3 1.0
CD1 A:LEU46 4.8 8.4 1.0
HE1 A:TYR116 4.9 14.8 1.0
CD1 A:TYR116 5.0 10.2 1.0
N A:ASN119 5.0 6.3 0.8
N A:ASN119 5.0 6.2 0.2
HD12 A:LEU46 5.0 10.1 1.0
CG1 A:ILE117 5.0 7.4 1.0

Bromine binding site 2 out of 4 in 8qcd

Go back to Bromine Binding Sites List in 8qcd
Bromine binding site 2 out of 4 in the Structure of Protein Kinase CK2 Catalytic Subunit (Isoform CK2ALPHA'; CSNK2A2 Gene Product) in Complex with the Inhibitor 4,5,6,7- Tetrabromobenzotriazole


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Structure of Protein Kinase CK2 Catalytic Subunit (Isoform CK2ALPHA'; CSNK2A2 Gene Product) in Complex with the Inhibitor 4,5,6,7- Tetrabromobenzotriazole within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br402

b:12.9
occ:1.00
BR11 A:TBS402 0.0 12.9 1.0
C1 A:TBS402 1.9 9.0 1.0
C2 A:TBS402 2.8 11.5 1.0
C4 A:TBS402 2.9 8.4 1.0
HD11 A:ILE96 2.9 4.9 1.0
HG21 A:VAL67 2.9 6.4 1.0
O A:GLU115 3.1 4.3 1.0
BR12 A:TBS402 3.1 19.6 1.0
BR10 A:TBS402 3.3 9.9 1.0
HB A:VAL67 3.4 5.7 1.0
H A:ILE117 3.6 4.4 1.0
HD13 A:ILE96 3.6 4.9 1.0
CD1 A:ILE96 3.7 4.1 1.0
CG2 A:VAL67 3.7 5.4 1.0
HG12 A:ILE117 3.7 8.9 1.0
HA A:TYR116 3.8 5.0 1.0
HG12 A:ILE96 3.8 3.4 1.0
HG11 A:VAL67 3.9 7.1 1.0
HG23 A:VAL67 3.9 6.4 1.0
HB2 A:PHE114 3.9 2.9 1.0
CB A:VAL67 3.9 4.7 1.0
HG21 A:ILE175 4.0 2.6 1.0
HB A:ILE117 4.0 8.3 1.0
HB3 A:PHE114 4.0 2.9 1.0
HG3 A:MET164 4.1 11.0 1.0
N A:ILE117 4.1 3.6 1.0
C3 A:TBS402 4.1 12.1 1.0
C6 A:TBS402 4.2 8.5 1.0
C A:GLU115 4.2 3.1 1.0
CG1 A:ILE96 4.3 2.8 1.0
HG13 A:ILE117 4.3 8.9 1.0
CG1 A:ILE117 4.4 7.4 1.0
CG1 A:VAL67 4.4 5.9 1.0
HG22 A:ILE175 4.4 2.6 1.0
HD12 A:ILE96 4.4 4.9 1.0
CB A:PHE114 4.4 2.4 1.0
CA A:TYR116 4.5 4.2 1.0
HG22 A:VAL67 4.5 6.4 1.0
C A:TYR116 4.6 4.2 1.0
CB A:ILE117 4.6 6.9 1.0
C7 A:TBS402 4.7 9.4 1.0
CG2 A:ILE175 4.7 2.1 1.0
HG13 A:ILE96 4.7 3.4 1.0
HG12 A:VAL67 4.7 7.1 1.0
HG3 A:GLU115 4.8 5.1 1.0
N A:TYR116 4.9 3.7 1.0
CA A:ILE117 5.0 4.7 1.0
HD13 A:ILE175 5.0 3.1 1.0

Bromine binding site 3 out of 4 in 8qcd

Go back to Bromine Binding Sites List in 8qcd
Bromine binding site 3 out of 4 in the Structure of Protein Kinase CK2 Catalytic Subunit (Isoform CK2ALPHA'; CSNK2A2 Gene Product) in Complex with the Inhibitor 4,5,6,7- Tetrabromobenzotriazole


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 3 of Structure of Protein Kinase CK2 Catalytic Subunit (Isoform CK2ALPHA'; CSNK2A2 Gene Product) in Complex with the Inhibitor 4,5,6,7- Tetrabromobenzotriazole within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br402

b:19.6
occ:1.00
BR12 A:TBS402 0.0 19.6 1.0
C2 A:TBS402 1.9 11.5 1.0
C1 A:TBS402 2.8 9.0 1.0
C3 A:TBS402 2.9 12.1 1.0
O A:HOH805 2.9 6.3 1.0
BR11 A:TBS402 3.1 12.9 1.0
HG12 A:ILE96 3.4 3.4 1.0
HB2 A:PHE114 3.4 2.9 1.0
BR13 A:TBS402 3.5 19.6 1.0
HG11 A:VAL67 3.5 7.1 1.0
HD2 A:PHE114 3.5 4.4 1.0
CD2 A:PHE114 3.6 3.6 1.0
HB A:ILE175 3.7 2.0 1.0
CG A:PHE114 3.8 2.5 1.0
HG12 A:VAL67 3.8 7.1 1.0
HG21 A:ILE175 3.8 2.6 1.0
HB3 A:PHE114 3.8 2.9 1.0
HB A:VAL67 3.8 5.7 1.0
CB A:PHE114 3.9 2.4 1.0
HG22 A:ILE175 3.9 2.6 1.0
CG1 A:VAL67 4.0 5.9 1.0
C4 A:TBS402 4.1 8.4 1.0
C7 A:TBS402 4.2 9.4 1.0
CG2 A:ILE175 4.2 2.1 1.0
HD13 A:ILE175 4.2 3.1 1.0
HD12 A:ILE175 4.3 3.1 1.0
CG1 A:ILE96 4.3 2.8 1.0
CE2 A:PHE114 4.3 4.6 1.0
HD11 A:ILE96 4.4 4.9 1.0
CB A:ILE175 4.4 1.6 1.0
CB A:VAL67 4.5 4.7 1.0
CD1 A:PHE114 4.5 3.0 1.0
HG21 A:ILE96 4.5 3.0 1.0
HG21 A:VAL67 4.6 6.4 1.0
C6 A:TBS402 4.6 8.5 1.0
HE2 A:PHE114 4.7 5.5 1.0
CD1 A:ILE175 4.7 2.5 1.0
HG13 A:ILE96 4.7 3.4 1.0
HD13 A:ILE96 4.7 4.9 1.0
CD1 A:ILE96 4.7 4.1 1.0
HG11 A:VAL54 4.8 10.2 1.0
H A:ASP176 4.9 2.5 0.5
H A:ASP176 4.9 2.4 0.5
HG13 A:VAL67 4.9 7.1 1.0
HD1 A:PHE114 4.9 3.6 1.0
CZ A:PHE114 5.0 4.6 1.0

Bromine binding site 4 out of 4 in 8qcd

Go back to Bromine Binding Sites List in 8qcd
Bromine binding site 4 out of 4 in the Structure of Protein Kinase CK2 Catalytic Subunit (Isoform CK2ALPHA'; CSNK2A2 Gene Product) in Complex with the Inhibitor 4,5,6,7- Tetrabromobenzotriazole


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 4 of Structure of Protein Kinase CK2 Catalytic Subunit (Isoform CK2ALPHA'; CSNK2A2 Gene Product) in Complex with the Inhibitor 4,5,6,7- Tetrabromobenzotriazole within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br402

b:19.6
occ:1.00
BR13 A:TBS402 0.0 19.6 1.0
C3 A:TBS402 1.9 12.1 1.0
C7 A:TBS402 2.8 9.4 1.0
C2 A:TBS402 2.9 11.5 1.0
HD12 A:ILE175 3.0 3.1 1.0
HG11 A:VAL54 3.0 10.2 1.0
HG21 A:VAL54 3.1 13.6 1.0
N8 A:TBS402 3.2 11.1 1.0
OD1 A:ASP176 3.3 11.0 0.5
O A:HOH542 3.3 17.2 1.0
BR12 A:TBS402 3.5 19.6 1.0
O A:HOH655 3.6 20.2 1.0
CD1 A:ILE175 3.8 2.5 1.0
HD13 A:ILE175 3.8 3.1 1.0
CG1 A:VAL54 3.9 8.5 1.0
CG2 A:VAL54 3.9 11.3 1.0
O A:HOH805 4.0 6.3 1.0
CG A:ASP176 4.1 7.0 0.5
HG22 A:VAL54 4.1 13.6 1.0
HG13 A:VAL54 4.1 10.2 1.0
C6 A:TBS402 4.1 8.5 1.0
OD2 A:ASP176 4.1 6.6 0.5
C1 A:TBS402 4.2 9.0 1.0
HD11 A:ILE175 4.2 3.1 1.0
HG11 A:VAL67 4.3 7.1 1.0
HD2 A:LYS69 4.3 16.2 1.0
HB A:ILE175 4.4 2.0 1.0
CB A:VAL54 4.5 8.6 1.0
N9 A:TBS402 4.5 11.8 1.0
HG12 A:VAL54 4.6 10.2 1.0
C4 A:TBS402 4.6 8.4 1.0
O A:HOH826 4.6 27.4 1.0
HG23 A:VAL54 4.7 13.6 1.0
HB A:VAL54 4.7 10.3 1.0
HB2 A:ASP176 4.8 6.0 0.5
HG12 A:VAL67 4.8 7.1 1.0
HB2 A:LYS69 4.8 8.0 1.0
O A:HOH702 4.9 16.8 1.0
N5 A:TBS402 4.9 10.1 1.0
CG1 A:ILE175 5.0 1.7 1.0
CG1 A:VAL67 5.0 5.9 1.0

Reference:

C.Werner, D.Lindenblatt, K.Viht, A.Uri, K.Niefind. Discovery and Exploration of Protein Kinase CK2 Binding Sites Using CK2ALPHA CYS336SER As An Exquisite Crystallographic Tool Kinases Phosphatases 2023.
DOI: 10.3390/KINASESPHOSPHATASES1040018
Page generated: Thu Jul 11 05:30:01 2024

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