Bromine in PDB 7a22: Crystal Structure of Human Protein Kinase CK2ALPHA' (CSNK2A2 Gene Product) in Complex with the Atp-Competitive Inhibitor 5,6,7- Tribromo-1H-Triazolo[4,5-B]Pyridine
Enzymatic activity of Crystal Structure of Human Protein Kinase CK2ALPHA' (CSNK2A2 Gene Product) in Complex with the Atp-Competitive Inhibitor 5,6,7- Tribromo-1H-Triazolo[4,5-B]Pyridine
All present enzymatic activity of Crystal Structure of Human Protein Kinase CK2ALPHA' (CSNK2A2 Gene Product) in Complex with the Atp-Competitive Inhibitor 5,6,7- Tribromo-1H-Triazolo[4,5-B]Pyridine:
2.7.11.1;
Protein crystallography data
The structure of Crystal Structure of Human Protein Kinase CK2ALPHA' (CSNK2A2 Gene Product) in Complex with the Atp-Competitive Inhibitor 5,6,7- Tribromo-1H-Triazolo[4,5-B]Pyridine, PDB code: 7a22
was solved by
K.Niefind,
D.Lindenblatt,
C.Toelzer,
M.Bretner,
K.Chojnacki,
M.Wielechowska,
P.Winska,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
|
Resolution Low / High (Å)
|
46.50 /
1.01
|
|
Space group
|
P 1
|
|
Cell size a, b, c (Å), α, β, γ (°)
|
46.501,
47.696,
50.571,
113.15,
90.46,
90.27
|
|
R / Rfree (%)
|
13.8 /
16.6
|
Bromine Binding Sites:
The binding sites of Bromine atom in the Crystal Structure of Human Protein Kinase CK2ALPHA' (CSNK2A2 Gene Product) in Complex with the Atp-Competitive Inhibitor 5,6,7- Tribromo-1H-Triazolo[4,5-B]Pyridine
(pdb code 7a22). This binding sites where shown within
5.0 Angstroms radius around Bromine atom.
In total 6 binding sites of Bromine where determined in the
Crystal Structure of Human Protein Kinase CK2ALPHA' (CSNK2A2 Gene Product) in Complex with the Atp-Competitive Inhibitor 5,6,7- Tribromo-1H-Triazolo[4,5-B]Pyridine, PDB code: 7a22:
Jump to Bromine binding site number:
1;
2;
3;
4;
5;
6;
Bromine binding site 1 out
of 6 in 7a22
Go back to
Bromine Binding Sites List in 7a22
Bromine binding site 1 out
of 6 in the Crystal Structure of Human Protein Kinase CK2ALPHA' (CSNK2A2 Gene Product) in Complex with the Atp-Competitive Inhibitor 5,6,7- Tribromo-1H-Triazolo[4,5-B]Pyridine
 Mono view
 Stereo pair view
|
|
A full contact list of Bromine with other atoms in the Br binding
site number 1 of Crystal Structure of Human Protein Kinase CK2ALPHA' (CSNK2A2 Gene Product) in Complex with the Atp-Competitive Inhibitor 5,6,7- Tribromo-1H-Triazolo[4,5-B]Pyridine within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Br402
b:19.6
occ:0.50
|
BR3
|
A:QWW402
|
0.0
|
19.6
|
0.5
|
|
BR1
|
A:QWW402
|
0.6
|
41.6
|
0.5
|
|
C06
|
A:QWW402
|
1.9
|
12.8
|
0.5
|
|
C10
|
A:QWW402
|
2.3
|
35.7
|
0.5
|
|
C08
|
A:QWW402
|
2.8
|
10.3
|
0.5
|
|
N05
|
A:QWW402
|
2.8
|
12.4
|
0.5
|
|
BR2
|
A:QWW402
|
2.9
|
36.1
|
0.5
|
|
C08
|
A:QWW402
|
3.0
|
36.0
|
0.5
|
|
O1
|
A:EDO403
|
3.1
|
15.0
|
1.0
|
|
BR2
|
A:QWW402
|
3.2
|
12.4
|
0.5
|
|
C12
|
A:QWW402
|
3.4
|
30.8
|
0.5
|
|
HG12
|
A:ILE96
|
3.5
|
12.8
|
1.0
|
|
HG11
|
A:VAL67
|
3.5
|
15.8
|
1.0
|
|
HO1
|
A:EDO403
|
3.5
|
18.0
|
1.0
|
|
HB2
|
A:PHE114
|
3.6
|
13.3
|
1.0
|
|
HD2
|
A:PHE114
|
3.6
|
13.7
|
1.0
|
|
O2
|
A:EDO403
|
3.6
|
30.5
|
1.0
|
|
HB
|
A:ILE175
|
3.6
|
10.9
|
1.0
|
|
H11
|
A:EDO403
|
3.6
|
22.6
|
1.0
|
|
C1
|
A:EDO403
|
3.7
|
18.8
|
1.0
|
|
CD2
|
A:PHE114
|
3.7
|
11.4
|
1.0
|
|
H22
|
A:EDO403
|
3.7
|
32.5
|
1.0
|
|
HG12
|
A:VAL67
|
3.7
|
15.8
|
1.0
|
|
H011
|
A:QWW402
|
3.7
|
32.8
|
0.5
|
|
HG21
|
A:ILE175
|
3.8
|
12.6
|
1.0
|
|
CG
|
A:PHE114
|
3.9
|
10.9
|
1.0
|
|
HD13
|
A:ILE175
|
3.9
|
12.3
|
1.0
|
|
C2
|
A:EDO403
|
3.9
|
27.1
|
1.0
|
|
HG22
|
A:ILE175
|
3.9
|
12.6
|
1.0
|
|
N01
|
A:QWW402
|
4.0
|
27.3
|
0.5
|
|
HB
|
A:VAL67
|
4.0
|
15.0
|
1.0
|
|
HB3
|
A:PHE114
|
4.0
|
13.3
|
1.0
|
|
CG1
|
A:VAL67
|
4.0
|
13.1
|
1.0
|
|
CB
|
A:PHE114
|
4.0
|
11.1
|
1.0
|
|
C04
|
A:QWW402
|
4.1
|
12.5
|
0.5
|
|
C10
|
A:QWW402
|
4.1
|
10.2
|
0.5
|
|
CG2
|
A:ILE175
|
4.2
|
10.5
|
1.0
|
|
CE2
|
A:PHE114
|
4.3
|
12.1
|
1.0
|
|
CB
|
A:ILE175
|
4.3
|
9.1
|
1.0
|
|
HO2
|
A:EDO403
|
4.3
|
36.6
|
1.0
|
|
C06
|
A:QWW402
|
4.4
|
37.9
|
0.5
|
|
CG1
|
A:ILE96
|
4.4
|
10.6
|
1.0
|
|
HD12
|
A:ILE175
|
4.4
|
12.3
|
1.0
|
|
HG11
|
A:VAL54
|
4.4
|
21.4
|
1.0
|
|
HG21
|
A:ILE96
|
4.5
|
13.5
|
1.0
|
|
HD11
|
A:ILE96
|
4.5
|
13.5
|
1.0
|
|
CB
|
A:VAL67
|
4.5
|
12.5
|
1.0
|
|
CD1
|
A:ILE175
|
4.6
|
10.3
|
1.0
|
|
HE2
|
A:PHE114
|
4.6
|
14.5
|
1.0
|
|
C04
|
A:QWW402
|
4.6
|
31.4
|
0.5
|
|
CD1
|
A:PHE114
|
4.6
|
11.4
|
1.0
|
|
C12
|
A:QWW402
|
4.6
|
11.8
|
0.5
|
|
HG21
|
A:VAL67
|
4.7
|
15.7
|
1.0
|
|
H12
|
A:EDO403
|
4.7
|
22.6
|
1.0
|
|
HG13
|
A:ILE96
|
4.8
|
12.8
|
1.0
|
|
H
|
A:ASP176
|
4.8
|
11.5
|
1.0
|
|
CD1
|
A:ILE96
|
4.9
|
11.2
|
1.0
|
|
HG13
|
A:VAL67
|
4.9
|
15.8
|
1.0
|
|
HD13
|
A:ILE96
|
4.9
|
13.5
|
1.0
|
|
HG13
|
A:VAL54
|
4.9
|
21.4
|
1.0
|
|
HB2
|
A:LYS69
|
4.9
|
17.1
|
1.0
|
|
CZ
|
A:PHE114
|
5.0
|
12.5
|
1.0
|
|
N05
|
A:QWW402
|
5.0
|
34.4
|
0.5
|
|
Bromine binding site 2 out
of 6 in 7a22
Go back to
Bromine Binding Sites List in 7a22
Bromine binding site 2 out
of 6 in the Crystal Structure of Human Protein Kinase CK2ALPHA' (CSNK2A2 Gene Product) in Complex with the Atp-Competitive Inhibitor 5,6,7- Tribromo-1H-Triazolo[4,5-B]Pyridine
 Mono view
 Stereo pair view
|
|
A full contact list of Bromine with other atoms in the Br binding
site number 2 of Crystal Structure of Human Protein Kinase CK2ALPHA' (CSNK2A2 Gene Product) in Complex with the Atp-Competitive Inhibitor 5,6,7- Tribromo-1H-Triazolo[4,5-B]Pyridine within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Br402
b:43.5
occ:0.50
|
BR3
|
A:QWW402
|
0.0
|
43.5
|
0.5
|
|
BR1
|
A:QWW402
|
0.2
|
11.1
|
0.5
|
|
C06
|
A:QWW402
|
1.9
|
37.9
|
0.5
|
|
C10
|
A:QWW402
|
2.0
|
10.2
|
0.5
|
|
N05
|
A:QWW402
|
2.8
|
34.4
|
0.5
|
|
O
|
A:ILE117
|
2.9
|
13.9
|
1.0
|
|
C12
|
A:QWW402
|
2.9
|
11.8
|
0.5
|
|
C08
|
A:QWW402
|
2.9
|
36.0
|
0.5
|
|
C08
|
A:QWW402
|
3.0
|
10.3
|
0.5
|
|
H011
|
A:QWW402
|
3.1
|
16.8
|
0.5
|
|
H
|
A:ILE117
|
3.2
|
15.6
|
1.0
|
|
HB
|
A:ILE117
|
3.2
|
18.4
|
1.0
|
|
N01
|
A:QWW402
|
3.3
|
14.0
|
0.5
|
|
BR2
|
A:QWW402
|
3.5
|
12.4
|
0.5
|
|
BR2
|
A:QWW402
|
3.5
|
36.1
|
0.5
|
|
HG21
|
A:VAL67
|
3.5
|
15.7
|
1.0
|
|
O
|
A:HOH559
|
3.7
|
35.4
|
1.0
|
|
SD
|
A:MET164
|
3.7
|
16.7
|
0.6
|
|
HG3
|
A:MET164
|
3.8
|
11.2
|
0.4
|
|
OD1
|
A:ASN119
|
3.8
|
14.3
|
0.5
|
|
HG3
|
A:MET164
|
3.8
|
19.4
|
0.6
|
|
C
|
A:ILE117
|
3.9
|
12.9
|
1.0
|
|
HB2
|
A:ASN119
|
3.9
|
20.4
|
0.5
|
|
N
|
A:ILE117
|
4.0
|
13.0
|
1.0
|
|
HD13
|
A:LEU46
|
4.0
|
22.9
|
1.0
|
|
HB3
|
A:ASN119
|
4.1
|
17.7
|
0.5
|
|
CB
|
A:ILE117
|
4.1
|
15.4
|
1.0
|
|
C04
|
A:QWW402
|
4.1
|
31.4
|
0.5
|
|
HB3
|
A:ASN119
|
4.1
|
20.4
|
0.5
|
|
H
|
A:ASN119
|
4.1
|
15.8
|
0.5
|
|
C10
|
A:QWW402
|
4.2
|
35.7
|
0.5
|
|
C04
|
A:QWW402
|
4.2
|
12.5
|
0.5
|
|
H
|
A:ASN119
|
4.2
|
16.2
|
0.5
|
|
CA
|
A:ILE117
|
4.2
|
13.4
|
1.0
|
|
C06
|
A:QWW402
|
4.3
|
12.8
|
0.5
|
|
HE3
|
A:MET164
|
4.3
|
12.5
|
0.4
|
|
CG
|
A:MET164
|
4.3
|
16.2
|
0.6
|
|
SD
|
A:MET164
|
4.4
|
11.4
|
0.4
|
|
CG2
|
A:VAL67
|
4.4
|
13.1
|
1.0
|
|
HB3
|
A:MET164
|
4.4
|
11.2
|
0.4
|
|
CB
|
A:ASN119
|
4.5
|
17.0
|
0.5
|
|
CG
|
A:ASN119
|
4.5
|
14.4
|
0.5
|
|
CG
|
A:MET164
|
4.5
|
9.3
|
0.4
|
|
HB3
|
A:MET164
|
4.6
|
16.4
|
0.6
|
|
N02
|
A:QWW402
|
4.6
|
16.0
|
0.5
|
|
HG23
|
A:VAL67
|
4.7
|
15.7
|
1.0
|
|
C12
|
A:QWW402
|
4.7
|
30.8
|
0.5
|
|
HA
|
A:TYR116
|
4.7
|
15.7
|
1.0
|
|
HG22
|
A:ILE117
|
4.7
|
20.2
|
1.0
|
|
HG22
|
A:VAL67
|
4.7
|
15.7
|
1.0
|
|
N05
|
A:QWW402
|
4.7
|
12.4
|
0.5
|
|
CB
|
A:ASN119
|
4.8
|
14.7
|
0.5
|
|
CD1
|
A:LEU46
|
4.8
|
19.1
|
1.0
|
|
CE
|
A:MET164
|
4.8
|
10.4
|
0.4
|
|
HD11
|
A:LEU46
|
4.8
|
22.9
|
1.0
|
|
HD1
|
A:TYR116
|
4.8
|
22.6
|
1.0
|
|
N
|
A:ASN119
|
4.8
|
13.2
|
0.5
|
|
HG12
|
A:ILE117
|
4.9
|
19.8
|
1.0
|
|
N
|
A:ASN119
|
4.9
|
13.5
|
0.5
|
|
HE1
|
A:MET164
|
4.9
|
12.5
|
0.4
|
|
HE1
|
A:TYR116
|
4.9
|
25.1
|
1.0
|
|
HD12
|
A:LEU46
|
4.9
|
22.9
|
1.0
|
|
HG11
|
A:VAL67
|
4.9
|
15.8
|
1.0
|
|
CG1
|
A:ILE117
|
5.0
|
16.5
|
1.0
|
|
CD1
|
A:TYR116
|
5.0
|
18.8
|
1.0
|
|
Bromine binding site 3 out
of 6 in 7a22
Go back to
Bromine Binding Sites List in 7a22
Bromine binding site 3 out
of 6 in the Crystal Structure of Human Protein Kinase CK2ALPHA' (CSNK2A2 Gene Product) in Complex with the Atp-Competitive Inhibitor 5,6,7- Tribromo-1H-Triazolo[4,5-B]Pyridine
 Mono view
 Stereo pair view
|
|
A full contact list of Bromine with other atoms in the Br binding
site number 3 of Crystal Structure of Human Protein Kinase CK2ALPHA' (CSNK2A2 Gene Product) in Complex with the Atp-Competitive Inhibitor 5,6,7- Tribromo-1H-Triazolo[4,5-B]Pyridine within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Br402
b:12.4
occ:0.50
|
BR2
|
A:QWW402
|
0.0
|
12.4
|
0.5
|
|
BR2
|
A:QWW402
|
0.5
|
36.1
|
0.5
|
|
C08
|
A:QWW402
|
1.9
|
10.3
|
0.5
|
|
C08
|
A:QWW402
|
2.3
|
36.0
|
0.5
|
|
C10
|
A:QWW402
|
2.9
|
10.2
|
0.5
|
|
C06
|
A:QWW402
|
2.9
|
12.8
|
0.5
|
|
HD11
|
A:ILE96
|
2.9
|
13.5
|
1.0
|
|
HG21
|
A:VAL67
|
3.0
|
15.7
|
1.0
|
|
O
|
A:GLU115
|
3.1
|
12.3
|
1.0
|
|
C06
|
A:QWW402
|
3.2
|
37.9
|
0.5
|
|
C10
|
A:QWW402
|
3.2
|
35.7
|
0.5
|
|
BR3
|
A:QWW402
|
3.2
|
19.6
|
0.5
|
|
HB
|
A:VAL67
|
3.3
|
15.0
|
1.0
|
|
BR1
|
A:QWW402
|
3.3
|
11.1
|
0.5
|
|
BR1
|
A:QWW402
|
3.5
|
41.6
|
0.5
|
|
BR3
|
A:QWW402
|
3.5
|
43.5
|
0.5
|
|
H
|
A:ILE117
|
3.6
|
15.6
|
1.0
|
|
CG2
|
A:VAL67
|
3.7
|
13.1
|
1.0
|
|
HA
|
A:TYR116
|
3.7
|
15.7
|
1.0
|
|
CD1
|
A:ILE96
|
3.7
|
11.2
|
1.0
|
|
HD13
|
A:ILE96
|
3.7
|
13.5
|
1.0
|
|
HG11
|
A:VAL67
|
3.8
|
15.8
|
1.0
|
|
HG12
|
A:ILE117
|
3.8
|
19.8
|
1.0
|
|
HG12
|
A:ILE96
|
3.8
|
12.8
|
1.0
|
|
HG23
|
A:VAL67
|
3.8
|
15.7
|
1.0
|
|
CB
|
A:VAL67
|
3.9
|
12.5
|
1.0
|
|
HB2
|
A:PHE114
|
4.0
|
13.3
|
1.0
|
|
HG21
|
A:ILE175
|
4.0
|
12.6
|
1.0
|
|
HB
|
A:ILE117
|
4.0
|
18.4
|
1.0
|
|
HG3
|
A:MET164
|
4.0
|
19.4
|
0.6
|
|
HB3
|
A:PHE114
|
4.1
|
13.3
|
1.0
|
|
N05
|
A:QWW402
|
4.1
|
12.4
|
0.5
|
|
N
|
A:ILE117
|
4.2
|
13.0
|
1.0
|
|
C12
|
A:QWW402
|
4.2
|
11.8
|
0.5
|
|
C
|
A:GLU115
|
4.2
|
11.8
|
1.0
|
|
CG1
|
A:ILE96
|
4.3
|
10.6
|
1.0
|
|
CG1
|
A:VAL67
|
4.3
|
13.1
|
1.0
|
|
HG13
|
A:ILE117
|
4.4
|
19.8
|
1.0
|
|
CG1
|
A:ILE117
|
4.4
|
16.5
|
1.0
|
|
N05
|
A:QWW402
|
4.4
|
34.4
|
0.5
|
|
HG22
|
A:ILE175
|
4.4
|
12.6
|
1.0
|
|
HG3
|
A:MET164
|
4.5
|
11.2
|
0.4
|
|
CA
|
A:TYR116
|
4.5
|
13.1
|
1.0
|
|
HD12
|
A:ILE96
|
4.5
|
13.5
|
1.0
|
|
CB
|
A:PHE114
|
4.5
|
11.1
|
1.0
|
|
C12
|
A:QWW402
|
4.5
|
30.8
|
0.5
|
|
HG22
|
A:VAL67
|
4.5
|
15.7
|
1.0
|
|
C
|
A:TYR116
|
4.6
|
13.0
|
1.0
|
|
C04
|
A:QWW402
|
4.6
|
12.5
|
0.5
|
|
HG12
|
A:VAL67
|
4.6
|
15.8
|
1.0
|
|
CB
|
A:ILE117
|
4.6
|
15.4
|
1.0
|
|
HG13
|
A:ILE96
|
4.7
|
12.8
|
1.0
|
|
CG2
|
A:ILE175
|
4.7
|
10.5
|
1.0
|
|
N
|
A:TYR116
|
4.8
|
12.4
|
1.0
|
|
HG3
|
A:GLU115
|
4.9
|
15.2
|
1.0
|
|
HD13
|
A:ILE175
|
4.9
|
12.3
|
1.0
|
|
CG
|
A:MET164
|
5.0
|
16.2
|
0.6
|
|
C04
|
A:QWW402
|
5.0
|
31.4
|
0.5
|
|
Bromine binding site 4 out
of 6 in 7a22
Go back to
Bromine Binding Sites List in 7a22
Bromine binding site 4 out
of 6 in the Crystal Structure of Human Protein Kinase CK2ALPHA' (CSNK2A2 Gene Product) in Complex with the Atp-Competitive Inhibitor 5,6,7- Tribromo-1H-Triazolo[4,5-B]Pyridine
 Mono view
 Stereo pair view
|
|
A full contact list of Bromine with other atoms in the Br binding
site number 4 of Crystal Structure of Human Protein Kinase CK2ALPHA' (CSNK2A2 Gene Product) in Complex with the Atp-Competitive Inhibitor 5,6,7- Tribromo-1H-Triazolo[4,5-B]Pyridine within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Br402
b:36.1
occ:0.50
|
BR2
|
A:QWW402
|
0.0
|
36.1
|
0.5
|
|
BR2
|
A:QWW402
|
0.5
|
12.4
|
0.5
|
|
C08
|
A:QWW402
|
1.6
|
10.3
|
0.5
|
|
C08
|
A:QWW402
|
1.9
|
36.0
|
0.5
|
|
C06
|
A:QWW402
|
2.5
|
12.8
|
0.5
|
|
C10
|
A:QWW402
|
2.7
|
10.2
|
0.5
|
|
C10
|
A:QWW402
|
2.8
|
35.7
|
0.5
|
|
BR3
|
A:QWW402
|
2.9
|
19.6
|
0.5
|
|
C06
|
A:QWW402
|
3.0
|
37.9
|
0.5
|
|
HD11
|
A:ILE96
|
3.0
|
13.5
|
1.0
|
|
BR1
|
A:QWW402
|
3.1
|
41.6
|
0.5
|
|
HG21
|
A:VAL67
|
3.3
|
15.7
|
1.0
|
|
BR1
|
A:QWW402
|
3.4
|
11.1
|
0.5
|
|
O
|
A:GLU115
|
3.5
|
12.3
|
1.0
|
|
BR3
|
A:QWW402
|
3.5
|
43.5
|
0.5
|
|
HG21
|
A:ILE175
|
3.5
|
12.6
|
1.0
|
|
HB
|
A:VAL67
|
3.6
|
15.0
|
1.0
|
|
HD13
|
A:ILE96
|
3.6
|
13.5
|
1.0
|
|
HG12
|
A:ILE96
|
3.6
|
12.8
|
1.0
|
|
CD1
|
A:ILE96
|
3.7
|
11.2
|
1.0
|
|
HG3
|
A:MET164
|
3.7
|
19.4
|
0.6
|
|
N05
|
A:QWW402
|
3.8
|
12.4
|
0.5
|
|
HG11
|
A:VAL67
|
3.8
|
15.8
|
1.0
|
|
C12
|
A:QWW402
|
3.9
|
11.8
|
0.5
|
|
H
|
A:ILE117
|
4.0
|
15.6
|
1.0
|
|
CG2
|
A:VAL67
|
4.0
|
13.1
|
1.0
|
|
HG12
|
A:ILE117
|
4.0
|
19.8
|
1.0
|
|
HG22
|
A:ILE175
|
4.0
|
12.6
|
1.0
|
|
HG3
|
A:MET164
|
4.1
|
11.2
|
0.4
|
|
HB2
|
A:PHE114
|
4.1
|
13.3
|
1.0
|
|
HB
|
A:ILE117
|
4.1
|
18.4
|
1.0
|
|
C12
|
A:QWW402
|
4.1
|
30.8
|
0.5
|
|
CB
|
A:VAL67
|
4.2
|
12.5
|
1.0
|
|
CG1
|
A:ILE96
|
4.2
|
10.6
|
1.0
|
|
N05
|
A:QWW402
|
4.2
|
34.4
|
0.5
|
|
HB3
|
A:PHE114
|
4.2
|
13.3
|
1.0
|
|
HA
|
A:TYR116
|
4.2
|
15.7
|
1.0
|
|
HG23
|
A:VAL67
|
4.2
|
15.7
|
1.0
|
|
CG2
|
A:ILE175
|
4.2
|
10.5
|
1.0
|
|
C04
|
A:QWW402
|
4.3
|
12.5
|
0.5
|
|
CG1
|
A:VAL67
|
4.4
|
13.1
|
1.0
|
|
HG13
|
A:ILE117
|
4.4
|
19.8
|
1.0
|
|
HD13
|
A:ILE175
|
4.4
|
12.3
|
1.0
|
|
HD12
|
A:ILE96
|
4.5
|
13.5
|
1.0
|
|
N
|
A:ILE117
|
4.5
|
13.0
|
1.0
|
|
CG1
|
A:ILE117
|
4.6
|
16.5
|
1.0
|
|
CB
|
A:PHE114
|
4.6
|
11.1
|
1.0
|
|
CG
|
A:MET164
|
4.6
|
16.2
|
0.6
|
|
HG13
|
A:ILE96
|
4.7
|
12.8
|
1.0
|
|
C04
|
A:QWW402
|
4.7
|
31.4
|
0.5
|
|
HG12
|
A:VAL67
|
4.7
|
15.8
|
1.0
|
|
C
|
A:GLU115
|
4.7
|
11.8
|
1.0
|
|
CB
|
A:ILE117
|
4.8
|
15.4
|
1.0
|
|
HG22
|
A:VAL67
|
4.8
|
15.7
|
1.0
|
|
HG23
|
A:ILE175
|
4.9
|
12.6
|
1.0
|
|
HB
|
A:ILE175
|
5.0
|
10.9
|
1.0
|
|
CA
|
A:TYR116
|
5.0
|
13.1
|
1.0
|
|
HG2
|
A:MET164
|
5.0
|
19.4
|
0.6
|
|
Bromine binding site 5 out
of 6 in 7a22
Go back to
Bromine Binding Sites List in 7a22
Bromine binding site 5 out
of 6 in the Crystal Structure of Human Protein Kinase CK2ALPHA' (CSNK2A2 Gene Product) in Complex with the Atp-Competitive Inhibitor 5,6,7- Tribromo-1H-Triazolo[4,5-B]Pyridine
 Mono view
 Stereo pair view
|
|
A full contact list of Bromine with other atoms in the Br binding
site number 5 of Crystal Structure of Human Protein Kinase CK2ALPHA' (CSNK2A2 Gene Product) in Complex with the Atp-Competitive Inhibitor 5,6,7- Tribromo-1H-Triazolo[4,5-B]Pyridine within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Br402
b:11.1
occ:0.50
|
BR1
|
A:QWW402
|
0.0
|
11.1
|
0.5
|
|
BR3
|
A:QWW402
|
0.2
|
43.5
|
0.5
|
|
C06
|
A:QWW402
|
1.9
|
37.9
|
0.5
|
|
C10
|
A:QWW402
|
1.9
|
10.2
|
0.5
|
|
C08
|
A:QWW402
|
2.8
|
36.0
|
0.5
|
|
N05
|
A:QWW402
|
2.8
|
34.4
|
0.5
|
|
C12
|
A:QWW402
|
2.9
|
11.8
|
0.5
|
|
C08
|
A:QWW402
|
2.9
|
10.3
|
0.5
|
|
O
|
A:ILE117
|
2.9
|
13.9
|
1.0
|
|
H
|
A:ILE117
|
3.1
|
15.6
|
1.0
|
|
H011
|
A:QWW402
|
3.1
|
16.8
|
0.5
|
|
HB
|
A:ILE117
|
3.3
|
18.4
|
1.0
|
|
HG21
|
A:VAL67
|
3.3
|
15.7
|
1.0
|
|
BR2
|
A:QWW402
|
3.3
|
12.4
|
0.5
|
|
N01
|
A:QWW402
|
3.3
|
14.0
|
0.5
|
|
BR2
|
A:QWW402
|
3.4
|
36.1
|
0.5
|
|
O
|
A:HOH559
|
3.8
|
35.4
|
1.0
|
|
N
|
A:ILE117
|
3.9
|
13.0
|
1.0
|
|
SD
|
A:MET164
|
3.9
|
16.7
|
0.6
|
|
HG3
|
A:MET164
|
3.9
|
19.4
|
0.6
|
|
C
|
A:ILE117
|
3.9
|
12.9
|
1.0
|
|
HG3
|
A:MET164
|
3.9
|
11.2
|
0.4
|
|
HD13
|
A:LEU46
|
4.0
|
22.9
|
1.0
|
|
OD1
|
A:ASN119
|
4.0
|
14.3
|
0.5
|
|
C10
|
A:QWW402
|
4.1
|
35.7
|
0.5
|
|
C04
|
A:QWW402
|
4.1
|
31.4
|
0.5
|
|
C04
|
A:QWW402
|
4.1
|
12.5
|
0.5
|
|
CB
|
A:ILE117
|
4.1
|
15.4
|
1.0
|
|
C06
|
A:QWW402
|
4.1
|
12.8
|
0.5
|
|
HB2
|
A:ASN119
|
4.2
|
20.4
|
0.5
|
|
CG2
|
A:VAL67
|
4.2
|
13.1
|
1.0
|
|
CA
|
A:ILE117
|
4.2
|
13.4
|
1.0
|
|
HB3
|
A:ASN119
|
4.3
|
17.7
|
0.5
|
|
H
|
A:ASN119
|
4.3
|
15.8
|
0.5
|
|
HB3
|
A:ASN119
|
4.3
|
20.4
|
0.5
|
|
H
|
A:ASN119
|
4.4
|
16.2
|
0.5
|
|
HE3
|
A:MET164
|
4.4
|
12.5
|
0.4
|
|
HG23
|
A:VAL67
|
4.4
|
15.7
|
1.0
|
|
CG
|
A:MET164
|
4.5
|
16.2
|
0.6
|
|
HG22
|
A:VAL67
|
4.5
|
15.7
|
1.0
|
|
HA
|
A:TYR116
|
4.5
|
15.7
|
1.0
|
|
C12
|
A:QWW402
|
4.6
|
30.8
|
0.5
|
|
HB3
|
A:MET164
|
4.6
|
11.2
|
0.4
|
|
SD
|
A:MET164
|
4.6
|
11.4
|
0.4
|
|
HD1
|
A:TYR116
|
4.6
|
22.6
|
1.0
|
|
N05
|
A:QWW402
|
4.6
|
12.4
|
0.5
|
|
HD11
|
A:LEU46
|
4.7
|
22.9
|
1.0
|
|
CD1
|
A:LEU46
|
4.7
|
19.1
|
1.0
|
|
CG
|
A:MET164
|
4.7
|
9.3
|
0.4
|
|
N02
|
A:QWW402
|
4.7
|
16.0
|
0.5
|
|
CB
|
A:ASN119
|
4.7
|
17.0
|
0.5
|
|
CG
|
A:ASN119
|
4.7
|
14.4
|
0.5
|
|
HG11
|
A:VAL67
|
4.7
|
15.8
|
1.0
|
|
HD12
|
A:LEU46
|
4.8
|
22.9
|
1.0
|
|
HB3
|
A:MET164
|
4.8
|
16.4
|
0.6
|
|
HE1
|
A:TYR116
|
4.8
|
25.1
|
1.0
|
|
HG12
|
A:ILE117
|
4.8
|
19.8
|
1.0
|
|
HG22
|
A:ILE117
|
4.8
|
20.2
|
1.0
|
|
CD1
|
A:TYR116
|
4.9
|
18.8
|
1.0
|
|
CE
|
A:MET164
|
4.9
|
10.4
|
0.4
|
|
CE1
|
A:TYR116
|
4.9
|
21.0
|
1.0
|
|
CB
|
A:ASN119
|
5.0
|
14.7
|
0.5
|
|
CG1
|
A:ILE117
|
5.0
|
16.5
|
1.0
|
|
Bromine binding site 6 out
of 6 in 7a22
Go back to
Bromine Binding Sites List in 7a22
Bromine binding site 6 out
of 6 in the Crystal Structure of Human Protein Kinase CK2ALPHA' (CSNK2A2 Gene Product) in Complex with the Atp-Competitive Inhibitor 5,6,7- Tribromo-1H-Triazolo[4,5-B]Pyridine
 Mono view
 Stereo pair view
|
|
A full contact list of Bromine with other atoms in the Br binding
site number 6 of Crystal Structure of Human Protein Kinase CK2ALPHA' (CSNK2A2 Gene Product) in Complex with the Atp-Competitive Inhibitor 5,6,7- Tribromo-1H-Triazolo[4,5-B]Pyridine within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Br402
b:41.6
occ:0.50
|
BR1
|
A:QWW402
|
0.0
|
41.6
|
0.5
|
|
BR3
|
A:QWW402
|
0.6
|
19.6
|
0.5
|
|
C06
|
A:QWW402
|
1.6
|
12.8
|
0.5
|
|
C10
|
A:QWW402
|
1.9
|
35.7
|
0.5
|
|
N05
|
A:QWW402
|
2.3
|
12.4
|
0.5
|
|
C08
|
A:QWW402
|
2.7
|
10.3
|
0.5
|
|
C08
|
A:QWW402
|
2.8
|
36.0
|
0.5
|
|
C12
|
A:QWW402
|
2.9
|
30.8
|
0.5
|
|
O1
|
A:EDO403
|
3.1
|
15.0
|
1.0
|
|
BR2
|
A:QWW402
|
3.1
|
36.1
|
0.5
|
|
O2
|
A:EDO403
|
3.1
|
30.5
|
1.0
|
|
H011
|
A:QWW402
|
3.2
|
32.8
|
0.5
|
|
H22
|
A:EDO403
|
3.3
|
32.5
|
1.0
|
|
HB
|
A:ILE175
|
3.3
|
10.9
|
1.0
|
|
HD13
|
A:ILE175
|
3.4
|
12.3
|
1.0
|
|
N01
|
A:QWW402
|
3.4
|
27.3
|
0.5
|
|
BR2
|
A:QWW402
|
3.5
|
12.4
|
0.5
|
|
H11
|
A:EDO403
|
3.5
|
22.6
|
1.0
|
|
C2
|
A:EDO403
|
3.5
|
27.1
|
1.0
|
|
C1
|
A:EDO403
|
3.5
|
18.8
|
1.0
|
|
HG11
|
A:VAL67
|
3.5
|
15.8
|
1.0
|
|
HG21
|
A:ILE175
|
3.6
|
12.6
|
1.0
|
|
C04
|
A:QWW402
|
3.6
|
12.5
|
0.5
|
|
HO1
|
A:EDO403
|
3.7
|
18.0
|
1.0
|
|
HD12
|
A:ILE175
|
3.8
|
12.3
|
1.0
|
|
HO2
|
A:EDO403
|
3.8
|
36.6
|
1.0
|
|
HG12
|
A:ILE96
|
3.8
|
12.8
|
1.0
|
|
C10
|
A:QWW402
|
3.9
|
10.2
|
0.5
|
|
HG22
|
A:ILE175
|
3.9
|
12.6
|
1.0
|
|
HG12
|
A:VAL67
|
4.0
|
15.8
|
1.0
|
|
CD1
|
A:ILE175
|
4.0
|
10.3
|
1.0
|
|
CG2
|
A:ILE175
|
4.0
|
10.5
|
1.0
|
|
CB
|
A:ILE175
|
4.1
|
9.1
|
1.0
|
|
HD2
|
A:PHE114
|
4.1
|
13.7
|
1.0
|
|
C06
|
A:QWW402
|
4.1
|
37.9
|
0.5
|
|
HG11
|
A:VAL54
|
4.1
|
21.4
|
1.0
|
|
C04
|
A:QWW402
|
4.1
|
31.4
|
0.5
|
|
HB2
|
A:PHE114
|
4.2
|
13.3
|
1.0
|
|
CG1
|
A:VAL67
|
4.2
|
13.1
|
1.0
|
|
CD2
|
A:PHE114
|
4.2
|
11.4
|
1.0
|
|
C12
|
A:QWW402
|
4.3
|
11.8
|
0.5
|
|
HB
|
A:VAL67
|
4.4
|
15.0
|
1.0
|
|
CG
|
A:PHE114
|
4.5
|
10.9
|
1.0
|
|
H21
|
A:EDO403
|
4.6
|
32.5
|
1.0
|
|
H12
|
A:EDO403
|
4.6
|
22.6
|
1.0
|
|
H
|
A:ASP176
|
4.6
|
11.5
|
1.0
|
|
N05
|
A:QWW402
|
4.6
|
34.4
|
0.5
|
|
HB3
|
A:PHE114
|
4.6
|
13.3
|
1.0
|
|
CG1
|
A:ILE175
|
4.7
|
9.0
|
1.0
|
|
CB
|
A:PHE114
|
4.7
|
11.1
|
1.0
|
|
CE2
|
A:PHE114
|
4.7
|
12.1
|
1.0
|
|
HG21
|
A:ILE96
|
4.7
|
13.5
|
1.0
|
|
N02
|
A:QWW402
|
4.7
|
29.1
|
0.5
|
|
N03
|
A:QWW402
|
4.8
|
13.6
|
0.5
|
|
CG1
|
A:ILE96
|
4.8
|
10.6
|
1.0
|
|
HG13
|
A:VAL54
|
4.8
|
21.4
|
1.0
|
|
HD11
|
A:ILE175
|
4.8
|
12.3
|
1.0
|
|
HG21
|
A:VAL67
|
4.8
|
15.7
|
1.0
|
|
CB
|
A:VAL67
|
4.8
|
12.5
|
1.0
|
|
HD11
|
A:ILE96
|
4.9
|
13.5
|
1.0
|
|
HE2
|
A:PHE114
|
4.9
|
14.5
|
1.0
|
|
HG21
|
A:VAL54
|
4.9
|
24.1
|
1.0
|
|
CG1
|
A:VAL54
|
4.9
|
17.8
|
1.0
|
|
HG23
|
A:ILE175
|
5.0
|
12.6
|
1.0
|
|
HG13
|
A:VAL67
|
5.0
|
15.8
|
1.0
|
|
Reference:
K.Chojnacki,
D.Lindenblatt,
P.Winska,
M.Wielechowska,
C.Toelzer,
K.Niefind,
M.Bretner.
Synthesis, Biological Properties and Structural Study of New Halogenated Azolo[4,5-B]Pyridines As Inhibitors of CK2 Kinase Bioorg.Chem. 2020.
ISSN: ISSN 0045-2068
DOI: 10.1016/J.BIOORG.2020.104502
Page generated: Thu Jul 11 03:21:55 2024
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