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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