Bromine in PDB 4u7g: Oxidized Quinone Reductase 2 in Complex with CK2 Inhibitor Tbbz
Enzymatic activity of Oxidized Quinone Reductase 2 in Complex with CK2 Inhibitor Tbbz
All present enzymatic activity of Oxidized Quinone Reductase 2 in Complex with CK2 Inhibitor Tbbz:
1.10.99.2;
Protein crystallography data
The structure of Oxidized Quinone Reductase 2 in Complex with CK2 Inhibitor Tbbz, PDB code: 4u7g
was solved by
K.K.Leung,
B.H.Shilton,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
|
Resolution Low / High (Å)
|
18.18 /
1.96
|
|
Space group
|
P 21 21 21
|
|
Cell size a, b, c (Å), α, β, γ (°)
|
56.240,
83.170,
106.650,
90.00,
90.00,
90.00
|
|
R / Rfree (%)
|
17.5 /
22.7
|
Other elements in 4u7g:
The structure of Oxidized Quinone Reductase 2 in Complex with CK2 Inhibitor Tbbz also contains other interesting chemical elements:
Bromine Binding Sites:
Pages:
>>> Page 1 <<<
Page 2, Binding sites: 11 -
16;
Binding sites:
The binding sites of Bromine atom in the Oxidized Quinone Reductase 2 in Complex with CK2 Inhibitor Tbbz
(pdb code 4u7g). This binding sites where shown within
5.0 Angstroms radius around Bromine atom.
In total 16 binding sites of Bromine where determined in the
Oxidized Quinone Reductase 2 in Complex with CK2 Inhibitor Tbbz, PDB code: 4u7g:
Jump to Bromine binding site number:
1;
2;
3;
4;
5;
6;
7;
8;
9;
10;
Bromine binding site 1 out
of 16 in 4u7g
Go back to
Bromine Binding Sites List in 4u7g
Bromine binding site 1 out
of 16 in the Oxidized Quinone Reductase 2 in Complex with CK2 Inhibitor Tbbz
 Mono view
 Stereo pair view
|
|
A full contact list of Bromine with other atoms in the Br binding
site number 1 of Oxidized Quinone Reductase 2 in Complex with CK2 Inhibitor Tbbz within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Br303
b:23.9
occ:0.62
|
BR3
|
A:K17303
|
0.0
|
23.9
|
0.6
|
|
BR2
|
A:K17303
|
0.8
|
35.2
|
0.4
|
|
C3
|
A:K17303
|
1.9
|
19.4
|
0.6
|
|
C2
|
A:K17303
|
2.3
|
19.1
|
0.4
|
|
BR1
|
A:K17303
|
2.7
|
24.9
|
0.4
|
|
C1
|
A:K17303
|
2.7
|
20.0
|
0.4
|
|
C2
|
A:K17303
|
2.8
|
20.0
|
0.6
|
|
C7
|
A:K17303
|
3.0
|
18.4
|
0.6
|
|
O
|
B:GLY174
|
3.0
|
9.7
|
1.0
|
|
O4
|
A:FAD302
|
3.2
|
12.8
|
1.0
|
|
BR2
|
A:K17303
|
3.4
|
33.0
|
0.6
|
|
CD1
|
B:PHE178
|
3.5
|
15.7
|
1.0
|
|
CG
|
B:PHE178
|
3.5
|
14.3
|
1.0
|
|
C3
|
A:K17303
|
3.6
|
18.0
|
0.4
|
|
N8
|
A:K17303
|
3.7
|
19.8
|
0.6
|
|
CE1
|
A:PHE106
|
3.7
|
17.8
|
1.0
|
|
CD2
|
B:PHE178
|
3.8
|
14.6
|
1.0
|
|
C4
|
A:FAD302
|
3.8
|
16.5
|
1.0
|
|
CE1
|
B:PHE178
|
3.8
|
16.1
|
1.0
|
|
CZ3
|
A:TRP105
|
3.8
|
12.0
|
1.0
|
|
CE3
|
A:TRP105
|
3.8
|
11.3
|
1.0
|
|
CE2
|
B:PHE178
|
4.0
|
18.4
|
1.0
|
|
CZ
|
B:PHE178
|
4.0
|
14.4
|
1.0
|
|
CD1
|
A:PHE106
|
4.0
|
10.3
|
1.0
|
|
C
|
B:GLY174
|
4.1
|
13.2
|
1.0
|
|
CB
|
B:PHE178
|
4.1
|
12.4
|
1.0
|
|
C4
|
A:K17303
|
4.1
|
19.0
|
0.4
|
|
N3
|
A:FAD302
|
4.2
|
12.2
|
1.0
|
|
C1
|
A:K17303
|
4.2
|
19.1
|
0.6
|
|
BR3
|
A:K17303
|
4.2
|
24.9
|
0.4
|
|
C6
|
A:K17303
|
4.3
|
17.8
|
0.6
|
|
C4X
|
A:FAD302
|
4.6
|
13.7
|
1.0
|
|
CA
|
B:GLY174
|
4.6
|
15.5
|
1.0
|
|
C7
|
A:K17303
|
4.7
|
20.3
|
0.4
|
|
C4
|
A:K17303
|
4.8
|
19.8
|
0.6
|
|
CZ
|
A:PHE106
|
4.8
|
12.7
|
1.0
|
|
H
|
A:PHE106
|
4.8
|
11.7
|
1.0
|
|
N5
|
A:FAD302
|
4.9
|
12.1
|
1.0
|
|
CH2
|
A:TRP105
|
4.9
|
14.3
|
1.0
|
|
CA
|
A:TRP105
|
4.9
|
6.9
|
1.0
|
|
CD2
|
A:TRP105
|
4.9
|
11.2
|
1.0
|
|
C9
|
A:K17303
|
5.0
|
20.4
|
0.6
|
|
H
|
A:TRP105
|
5.0
|
8.8
|
1.0
|
|
C6
|
A:K17303
|
5.0
|
20.9
|
0.4
|
|
Bromine binding site 2 out
of 16 in 4u7g
Go back to
Bromine Binding Sites List in 4u7g
Bromine binding site 2 out
of 16 in the Oxidized Quinone Reductase 2 in Complex with CK2 Inhibitor Tbbz
 Mono view
 Stereo pair view
|
|
A full contact list of Bromine with other atoms in the Br binding
site number 2 of Oxidized Quinone Reductase 2 in Complex with CK2 Inhibitor Tbbz within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Br303
b:24.9
occ:0.38
|
BR3
|
A:K17303
|
0.0
|
24.9
|
0.4
|
|
N8
|
A:K17303
|
0.8
|
19.8
|
0.6
|
|
C9
|
A:K17303
|
0.8
|
20.4
|
0.6
|
|
N5
|
A:K17303
|
1.6
|
18.0
|
0.6
|
|
C7
|
A:K17303
|
1.7
|
18.4
|
0.6
|
|
C3
|
A:K17303
|
1.9
|
18.0
|
0.4
|
|
C6
|
A:K17303
|
2.0
|
17.8
|
0.6
|
|
C2
|
A:K17303
|
2.8
|
19.1
|
0.4
|
|
C7
|
A:K17303
|
2.9
|
20.3
|
0.4
|
|
C3
|
A:K17303
|
3.0
|
19.4
|
0.6
|
|
C4
|
A:K17303
|
3.3
|
19.8
|
0.6
|
|
CH2
|
A:TRP105
|
3.4
|
14.3
|
1.0
|
|
BR2
|
A:K17303
|
3.4
|
35.2
|
0.4
|
|
N5
|
A:FAD302
|
3.5
|
12.1
|
1.0
|
|
N8
|
A:K17303
|
3.6
|
14.3
|
0.4
|
|
CZ2
|
A:TRP105
|
3.6
|
11.8
|
1.0
|
|
C5X
|
A:FAD302
|
3.6
|
15.2
|
1.0
|
|
CZ3
|
A:TRP105
|
3.6
|
12.0
|
1.0
|
|
CZ
|
B:PHE126
|
3.6
|
15.3
|
1.0
|
|
CE1
|
B:PHE126
|
3.7
|
15.4
|
1.0
|
|
C6
|
A:FAD302
|
3.8
|
14.6
|
1.0
|
|
CE2
|
A:TRP105
|
3.9
|
12.1
|
1.0
|
|
CE3
|
A:TRP105
|
4.0
|
11.3
|
1.0
|
|
C4X
|
A:FAD302
|
4.0
|
13.7
|
1.0
|
|
C2
|
A:K17303
|
4.0
|
20.0
|
0.6
|
|
CE2
|
B:PHE178
|
4.1
|
18.4
|
1.0
|
|
C1
|
A:K17303
|
4.1
|
20.0
|
0.4
|
|
C1
|
A:K17303
|
4.2
|
19.1
|
0.6
|
|
CD2
|
A:TRP105
|
4.2
|
11.2
|
1.0
|
|
O
|
A:HOH514
|
4.2
|
26.8
|
1.0
|
|
C9A
|
A:FAD302
|
4.2
|
13.6
|
1.0
|
|
BR3
|
A:K17303
|
4.2
|
23.9
|
0.6
|
|
C6
|
A:K17303
|
4.3
|
20.9
|
0.4
|
|
O
|
B:HOH608
|
4.4
|
30.3
|
1.0
|
|
CE2
|
B:PHE126
|
4.4
|
17.9
|
1.0
|
|
CD1
|
B:PHE126
|
4.5
|
17.1
|
1.0
|
|
H
|
A:TRP105
|
4.5
|
8.8
|
1.0
|
|
BR4
|
A:K17303
|
4.5
|
29.4
|
0.6
|
|
CD2
|
B:PHE178
|
4.6
|
14.6
|
1.0
|
|
C10
|
A:FAD302
|
4.6
|
15.3
|
1.0
|
|
C7
|
A:FAD302
|
4.6
|
12.0
|
1.0
|
|
C4
|
A:FAD302
|
4.6
|
16.5
|
1.0
|
|
N10
|
A:FAD302
|
4.7
|
15.7
|
1.0
|
|
C4
|
A:K17303
|
4.7
|
19.0
|
0.4
|
|
O4
|
A:FAD302
|
4.7
|
12.8
|
1.0
|
|
CZ
|
B:PHE178
|
4.8
|
14.4
|
1.0
|
|
NE1
|
A:TRP105
|
4.8
|
10.3
|
1.0
|
|
C9
|
A:K17303
|
4.8
|
24.4
|
0.4
|
|
C9
|
A:FAD302
|
4.9
|
12.5
|
1.0
|
|
Bromine binding site 3 out
of 16 in 4u7g
Go back to
Bromine Binding Sites List in 4u7g
Bromine binding site 3 out
of 16 in the Oxidized Quinone Reductase 2 in Complex with CK2 Inhibitor Tbbz
 Mono view
 Stereo pair view
|
|
A full contact list of Bromine with other atoms in the Br binding
site number 3 of Oxidized Quinone Reductase 2 in Complex with CK2 Inhibitor Tbbz within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Br303
b:33.0
occ:0.62
|
BR2
|
A:K17303
|
0.0
|
33.0
|
0.6
|
|
BR1
|
A:K17303
|
1.0
|
24.9
|
0.4
|
|
C1
|
A:K17303
|
1.8
|
20.0
|
0.4
|
|
C2
|
A:K17303
|
1.9
|
20.0
|
0.6
|
|
C4
|
A:K17303
|
2.1
|
19.0
|
0.4
|
|
BR4
|
A:K17303
|
2.3
|
22.4
|
0.4
|
|
HD22
|
A:ASN161
|
2.6
|
27.5
|
1.0
|
|
C1
|
A:K17303
|
2.7
|
19.1
|
0.6
|
|
C3
|
A:K17303
|
3.0
|
19.4
|
0.6
|
|
C2
|
A:K17303
|
3.1
|
19.1
|
0.4
|
|
ND2
|
A:ASN161
|
3.3
|
22.9
|
1.0
|
|
BR1
|
A:K17303
|
3.3
|
28.5
|
0.6
|
|
BR3
|
A:K17303
|
3.4
|
23.9
|
0.6
|
|
C6
|
A:K17303
|
3.5
|
20.9
|
0.4
|
|
HH
|
A:TYR155
|
3.6
|
24.8
|
1.0
|
|
CE1
|
B:PHE178
|
3.6
|
16.1
|
1.0
|
|
N3
|
A:FAD302
|
3.7
|
12.2
|
1.0
|
|
OD1
|
A:ASN161
|
3.7
|
26.8
|
1.0
|
|
OH
|
A:TYR155
|
3.8
|
20.6
|
1.0
|
|
BR2
|
A:K17303
|
3.8
|
35.2
|
0.4
|
|
CG
|
A:ASN161
|
3.8
|
21.2
|
1.0
|
|
HD21
|
A:ASN161
|
3.9
|
27.5
|
1.0
|
|
C2
|
A:FAD302
|
3.9
|
16.5
|
1.0
|
|
O2
|
A:FAD302
|
3.9
|
18.6
|
1.0
|
|
C4
|
A:K17303
|
4.1
|
19.8
|
0.6
|
|
CZ
|
B:PHE178
|
4.1
|
14.4
|
1.0
|
|
C3
|
A:K17303
|
4.2
|
18.0
|
0.4
|
|
C7
|
A:K17303
|
4.2
|
18.4
|
0.6
|
|
CE
|
A:MET154
|
4.3
|
22.9
|
1.0
|
|
CD1
|
B:PHE178
|
4.3
|
15.7
|
1.0
|
|
C4
|
A:FAD302
|
4.3
|
16.5
|
1.0
|
|
C7
|
A:K17303
|
4.4
|
20.3
|
0.4
|
|
CE1
|
A:PHE106
|
4.5
|
17.8
|
1.0
|
|
CZ
|
A:TYR155
|
4.6
|
17.4
|
1.0
|
|
O4
|
A:FAD302
|
4.7
|
12.8
|
1.0
|
|
N5
|
A:K17303
|
4.7
|
12.9
|
0.4
|
|
C6
|
A:K17303
|
4.7
|
17.8
|
0.6
|
|
H
|
A:GLY150
|
4.8
|
30.0
|
1.0
|
|
N1
|
A:FAD302
|
4.8
|
14.4
|
1.0
|
|
Bromine binding site 4 out
of 16 in 4u7g
Go back to
Bromine Binding Sites List in 4u7g
Bromine binding site 4 out
of 16 in the Oxidized Quinone Reductase 2 in Complex with CK2 Inhibitor Tbbz
 Mono view
 Stereo pair view
|
|
A full contact list of Bromine with other atoms in the Br binding
site number 4 of Oxidized Quinone Reductase 2 in Complex with CK2 Inhibitor Tbbz within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Br303
b:35.2
occ:0.38
|
BR2
|
A:K17303
|
0.0
|
35.2
|
0.4
|
|
BR3
|
A:K17303
|
0.8
|
23.9
|
0.6
|
|
C3
|
A:K17303
|
1.6
|
19.4
|
0.6
|
|
C2
|
A:K17303
|
1.9
|
19.1
|
0.4
|
|
C7
|
A:K17303
|
2.3
|
18.4
|
0.6
|
|
C1
|
A:K17303
|
2.8
|
20.0
|
0.4
|
|
C2
|
A:K17303
|
2.8
|
20.0
|
0.6
|
|
N8
|
A:K17303
|
2.9
|
19.8
|
0.6
|
|
C3
|
A:K17303
|
3.0
|
18.0
|
0.4
|
|
BR1
|
A:K17303
|
3.2
|
24.9
|
0.4
|
|
CZ3
|
A:TRP105
|
3.2
|
12.0
|
1.0
|
|
O4
|
A:FAD302
|
3.2
|
12.8
|
1.0
|
|
O
|
B:GLY174
|
3.2
|
9.7
|
1.0
|
|
CE3
|
A:TRP105
|
3.3
|
11.3
|
1.0
|
|
BR3
|
A:K17303
|
3.4
|
24.9
|
0.4
|
|
CD2
|
B:PHE178
|
3.5
|
14.6
|
1.0
|
|
CG
|
B:PHE178
|
3.6
|
14.3
|
1.0
|
|
CE2
|
B:PHE178
|
3.6
|
18.4
|
1.0
|
|
C4
|
A:FAD302
|
3.7
|
16.5
|
1.0
|
|
C6
|
A:K17303
|
3.7
|
17.8
|
0.6
|
|
CD1
|
B:PHE178
|
3.8
|
15.7
|
1.0
|
|
BR2
|
A:K17303
|
3.8
|
33.0
|
0.6
|
|
CZ
|
B:PHE178
|
3.9
|
14.4
|
1.0
|
|
CE1
|
B:PHE178
|
3.9
|
16.1
|
1.0
|
|
C1
|
A:K17303
|
4.0
|
19.1
|
0.6
|
|
C4
|
A:K17303
|
4.1
|
19.0
|
0.4
|
|
C9
|
A:K17303
|
4.2
|
20.4
|
0.6
|
|
CH2
|
A:TRP105
|
4.2
|
14.3
|
1.0
|
|
CB
|
B:PHE178
|
4.2
|
12.4
|
1.0
|
|
C4X
|
A:FAD302
|
4.2
|
13.7
|
1.0
|
|
C7
|
A:K17303
|
4.3
|
20.3
|
0.4
|
|
N3
|
A:FAD302
|
4.3
|
12.2
|
1.0
|
|
C4
|
A:K17303
|
4.4
|
19.8
|
0.6
|
|
CD2
|
A:TRP105
|
4.4
|
11.2
|
1.0
|
|
N5
|
A:FAD302
|
4.4
|
12.1
|
1.0
|
|
C
|
B:GLY174
|
4.4
|
13.2
|
1.0
|
|
CE1
|
A:PHE106
|
4.5
|
17.8
|
1.0
|
|
N5
|
A:K17303
|
4.5
|
18.0
|
0.6
|
|
H
|
A:TRP105
|
4.6
|
8.8
|
1.0
|
|
CD1
|
A:PHE106
|
4.6
|
10.3
|
1.0
|
|
CA
|
A:TRP105
|
4.7
|
6.9
|
1.0
|
|
C6
|
A:K17303
|
4.7
|
20.9
|
0.4
|
|
H
|
A:PHE106
|
4.9
|
11.7
|
1.0
|
|
Bromine binding site 5 out
of 16 in 4u7g
Go back to
Bromine Binding Sites List in 4u7g
Bromine binding site 5 out
of 16 in the Oxidized Quinone Reductase 2 in Complex with CK2 Inhibitor Tbbz
 Mono view
 Stereo pair view
|
|
A full contact list of Bromine with other atoms in the Br binding
site number 5 of Oxidized Quinone Reductase 2 in Complex with CK2 Inhibitor Tbbz within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Br303
b:29.4
occ:0.62
|
BR4
|
A:K17303
|
0.0
|
29.4
|
0.6
|
|
C9
|
A:K17303
|
0.4
|
24.4
|
0.4
|
|
N8
|
A:K17303
|
1.1
|
14.3
|
0.4
|
|
N5
|
A:K17303
|
1.4
|
12.9
|
0.4
|
|
C4
|
A:K17303
|
1.9
|
19.8
|
0.6
|
|
C7
|
A:K17303
|
2.0
|
20.3
|
0.4
|
|
C6
|
A:K17303
|
2.1
|
20.9
|
0.4
|
|
C6
|
A:K17303
|
2.7
|
17.8
|
0.6
|
|
C1
|
A:K17303
|
2.9
|
19.1
|
0.6
|
|
BR1
|
A:K17303
|
3.1
|
28.5
|
0.6
|
|
O
|
A:HOH541
|
3.1
|
39.1
|
1.0
|
|
N5
|
A:K17303
|
3.2
|
18.0
|
0.6
|
|
C3
|
A:K17303
|
3.3
|
18.0
|
0.4
|
|
C4
|
A:K17303
|
3.5
|
19.0
|
0.4
|
|
C1'
|
A:FAD302
|
3.6
|
12.7
|
1.0
|
|
O
|
A:HOH514
|
3.7
|
26.8
|
1.0
|
|
O
|
A:HOH496
|
3.8
|
24.0
|
1.0
|
|
N10
|
A:FAD302
|
3.8
|
15.7
|
1.0
|
|
C10
|
A:FAD302
|
4.1
|
15.3
|
1.0
|
|
C7
|
A:K17303
|
4.1
|
18.4
|
0.6
|
|
N1
|
A:FAD302
|
4.2
|
14.4
|
1.0
|
|
C2
|
A:K17303
|
4.2
|
20.0
|
0.6
|
|
O
|
B:HOH593
|
4.3
|
29.4
|
1.0
|
|
C2
|
A:K17303
|
4.3
|
19.1
|
0.4
|
|
C1
|
A:K17303
|
4.4
|
20.0
|
0.4
|
|
C9A
|
A:FAD302
|
4.4
|
13.6
|
1.0
|
|
C9
|
A:K17303
|
4.5
|
20.4
|
0.6
|
|
BR3
|
A:K17303
|
4.5
|
24.9
|
0.4
|
|
BR4
|
A:K17303
|
4.6
|
22.4
|
0.4
|
|
CA
|
A:GLY149
|
4.7
|
21.2
|
1.0
|
|
C3
|
A:K17303
|
4.7
|
19.4
|
0.6
|
|
C9
|
A:FAD302
|
4.8
|
12.5
|
1.0
|
|
CE2
|
B:PHE126
|
4.9
|
17.9
|
1.0
|
|
C4X
|
A:FAD302
|
4.9
|
13.7
|
1.0
|
|
CZ
|
B:PHE126
|
4.9
|
15.3
|
1.0
|
|
CD1
|
B:ILE128
|
5.0
|
25.9
|
1.0
|
|
Bromine binding site 6 out
of 16 in 4u7g
Go back to
Bromine Binding Sites List in 4u7g
Bromine binding site 6 out
of 16 in the Oxidized Quinone Reductase 2 in Complex with CK2 Inhibitor Tbbz
 Mono view
 Stereo pair view
|
|
A full contact list of Bromine with other atoms in the Br binding
site number 6 of Oxidized Quinone Reductase 2 in Complex with CK2 Inhibitor Tbbz within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Br303
b:22.4
occ:0.38
|
BR4
|
A:K17303
|
0.0
|
22.4
|
0.4
|
|
BR1
|
A:K17303
|
1.5
|
28.5
|
0.6
|
|
C4
|
A:K17303
|
1.9
|
19.0
|
0.4
|
|
BR2
|
A:K17303
|
2.3
|
33.0
|
0.6
|
|
C1
|
A:K17303
|
2.5
|
19.1
|
0.6
|
|
C6
|
A:K17303
|
2.8
|
20.9
|
0.4
|
|
C1
|
A:K17303
|
2.9
|
20.0
|
0.4
|
|
C2
|
A:K17303
|
2.9
|
20.0
|
0.6
|
|
BR1
|
A:K17303
|
3.2
|
24.9
|
0.4
|
|
HD22
|
A:ASN161
|
3.3
|
27.5
|
1.0
|
|
N5
|
A:K17303
|
3.3
|
12.9
|
0.4
|
|
CE
|
A:MET154
|
3.4
|
22.9
|
1.0
|
|
H
|
A:GLY150
|
3.4
|
30.0
|
1.0
|
|
CA
|
A:GLY150
|
3.5
|
21.2
|
1.0
|
|
N
|
A:GLY150
|
3.5
|
25.0
|
1.0
|
|
O2
|
A:FAD302
|
3.6
|
18.6
|
1.0
|
|
C4
|
A:K17303
|
3.7
|
19.8
|
0.6
|
|
C2
|
A:FAD302
|
4.0
|
16.5
|
1.0
|
|
HH
|
A:TYR155
|
4.1
|
24.8
|
1.0
|
|
ND2
|
A:ASN161
|
4.1
|
22.9
|
1.0
|
|
C7
|
A:K17303
|
4.2
|
20.3
|
0.4
|
|
C
|
A:GLY149
|
4.2
|
20.1
|
1.0
|
|
C2
|
A:K17303
|
4.2
|
19.1
|
0.4
|
|
C3
|
A:K17303
|
4.3
|
19.4
|
0.6
|
|
HD21
|
A:ASN161
|
4.4
|
27.5
|
1.0
|
|
SD
|
A:MET154
|
4.4
|
53.3
|
1.0
|
|
N3
|
A:FAD302
|
4.5
|
12.2
|
1.0
|
|
N1
|
A:FAD302
|
4.5
|
14.4
|
1.0
|
|
BR4
|
A:K17303
|
4.6
|
29.4
|
0.6
|
|
C9
|
A:K17303
|
4.6
|
24.4
|
0.4
|
|
OH
|
A:TYR155
|
4.7
|
20.6
|
1.0
|
|
C3
|
A:K17303
|
4.7
|
18.0
|
0.4
|
|
O
|
A:GLY149
|
4.8
|
23.4
|
1.0
|
|
CA
|
A:GLY149
|
4.9
|
21.2
|
1.0
|
|
C6
|
A:K17303
|
4.9
|
17.8
|
0.6
|
|
CE1
|
B:PHE178
|
4.9
|
16.1
|
1.0
|
|
CZ
|
B:PHE178
|
4.9
|
14.4
|
1.0
|
|
C
|
A:GLY150
|
4.9
|
29.3
|
1.0
|
|
Bromine binding site 7 out
of 16 in 4u7g
Go back to
Bromine Binding Sites List in 4u7g
Bromine binding site 7 out
of 16 in the Oxidized Quinone Reductase 2 in Complex with CK2 Inhibitor Tbbz
 Mono view
 Stereo pair view
|
|
A full contact list of Bromine with other atoms in the Br binding
site number 7 of Oxidized Quinone Reductase 2 in Complex with CK2 Inhibitor Tbbz within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Br303
b:28.5
occ:0.62
|
BR1
|
A:K17303
|
0.0
|
28.5
|
0.6
|
|
BR4
|
A:K17303
|
1.5
|
22.4
|
0.4
|
|
C6
|
A:K17303
|
1.7
|
20.9
|
0.4
|
|
C4
|
A:K17303
|
1.7
|
19.0
|
0.4
|
|
N5
|
A:K17303
|
1.8
|
12.9
|
0.4
|
|
C1
|
A:K17303
|
1.9
|
19.1
|
0.6
|
|
C4
|
A:K17303
|
2.7
|
19.8
|
0.6
|
|
C2
|
A:K17303
|
3.0
|
20.0
|
0.6
|
|
C9
|
A:K17303
|
3.1
|
24.4
|
0.4
|
|
BR4
|
A:K17303
|
3.1
|
29.4
|
0.6
|
|
C1
|
A:K17303
|
3.1
|
20.0
|
0.4
|
|
C7
|
A:K17303
|
3.2
|
20.3
|
0.4
|
|
BR2
|
A:K17303
|
3.3
|
33.0
|
0.6
|
|
N
|
A:GLY150
|
3.5
|
25.0
|
1.0
|
|
H
|
A:GLY150
|
3.5
|
30.0
|
1.0
|
|
C
|
A:GLY149
|
3.7
|
20.1
|
1.0
|
|
N8
|
A:K17303
|
3.8
|
14.3
|
0.4
|
|
O2
|
A:FAD302
|
3.9
|
18.6
|
1.0
|
|
CA
|
A:GLY150
|
4.0
|
21.2
|
1.0
|
|
C2
|
A:FAD302
|
4.0
|
16.5
|
1.0
|
|
N1
|
A:FAD302
|
4.0
|
14.4
|
1.0
|
|
C6
|
A:K17303
|
4.0
|
17.8
|
0.6
|
|
CA
|
A:GLY149
|
4.1
|
21.2
|
1.0
|
|
C2
|
A:K17303
|
4.1
|
19.1
|
0.4
|
|
C3
|
A:K17303
|
4.1
|
18.0
|
0.4
|
|
BR1
|
A:K17303
|
4.2
|
24.9
|
0.4
|
|
O
|
A:GLY149
|
4.3
|
23.4
|
1.0
|
|
C3
|
A:K17303
|
4.3
|
19.4
|
0.6
|
|
H
|
A:GLY149
|
4.6
|
18.7
|
1.0
|
|
CE
|
A:MET154
|
4.6
|
22.9
|
1.0
|
|
C10
|
A:FAD302
|
4.7
|
15.3
|
1.0
|
|
N3
|
A:FAD302
|
4.7
|
12.2
|
1.0
|
|
C7
|
A:K17303
|
4.7
|
18.4
|
0.6
|
|
HD22
|
A:ASN161
|
4.8
|
27.5
|
1.0
|
|
N
|
A:GLY149
|
4.9
|
15.6
|
1.0
|
|
HH
|
A:TYR155
|
4.9
|
24.8
|
1.0
|
|
Bromine binding site 8 out
of 16 in 4u7g
Go back to
Bromine Binding Sites List in 4u7g
Bromine binding site 8 out
of 16 in the Oxidized Quinone Reductase 2 in Complex with CK2 Inhibitor Tbbz
 Mono view
 Stereo pair view
|
|
A full contact list of Bromine with other atoms in the Br binding
site number 8 of Oxidized Quinone Reductase 2 in Complex with CK2 Inhibitor Tbbz within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Br303
b:24.9
occ:0.38
|
BR1
|
A:K17303
|
0.0
|
24.9
|
0.4
|
|
BR2
|
A:K17303
|
1.0
|
33.0
|
0.6
|
|
C1
|
A:K17303
|
1.9
|
20.0
|
0.4
|
|
C2
|
A:K17303
|
2.1
|
20.0
|
0.6
|
|
BR3
|
A:K17303
|
2.7
|
23.9
|
0.6
|
|
C3
|
A:K17303
|
2.8
|
19.4
|
0.6
|
|
C4
|
A:K17303
|
2.8
|
19.0
|
0.4
|
|
C2
|
A:K17303
|
3.0
|
19.1
|
0.4
|
|
HD22
|
A:ASN161
|
3.0
|
27.5
|
1.0
|
|
BR2
|
A:K17303
|
3.2
|
35.2
|
0.4
|
|
BR4
|
A:K17303
|
3.2
|
22.4
|
0.4
|
|
C1
|
A:K17303
|
3.3
|
19.1
|
0.6
|
|
OD1
|
A:ASN161
|
3.4
|
26.8
|
1.0
|
|
CE1
|
B:PHE178
|
3.5
|
16.1
|
1.0
|
|
ND2
|
A:ASN161
|
3.5
|
22.9
|
1.0
|
|
CE1
|
A:PHE106
|
3.6
|
17.8
|
1.0
|
|
N3
|
A:FAD302
|
3.7
|
12.2
|
1.0
|
|
CG
|
A:ASN161
|
3.7
|
21.2
|
1.0
|
|
HH
|
A:TYR155
|
3.7
|
24.8
|
1.0
|
|
OH
|
A:TYR155
|
3.8
|
20.6
|
1.0
|
|
CD1
|
B:PHE178
|
3.9
|
15.7
|
1.0
|
|
CZ
|
B:PHE178
|
4.0
|
14.4
|
1.0
|
|
HD21
|
A:ASN161
|
4.1
|
27.5
|
1.0
|
|
C7
|
A:K17303
|
4.1
|
18.4
|
0.6
|
|
C6
|
A:K17303
|
4.1
|
20.9
|
0.4
|
|
C4
|
A:FAD302
|
4.2
|
16.5
|
1.0
|
|
BR1
|
A:K17303
|
4.2
|
28.5
|
0.6
|
|
O4
|
A:FAD302
|
4.2
|
12.8
|
1.0
|
|
C2
|
A:FAD302
|
4.2
|
16.5
|
1.0
|
|
C3
|
A:K17303
|
4.3
|
18.0
|
0.4
|
|
O2
|
A:FAD302
|
4.4
|
18.6
|
1.0
|
|
CZ
|
A:PHE106
|
4.4
|
12.7
|
1.0
|
|
C4
|
A:K17303
|
4.5
|
19.8
|
0.6
|
|
OH
|
B:TYR132
|
4.6
|
16.4
|
1.0
|
|
CD1
|
A:PHE106
|
4.6
|
10.3
|
1.0
|
|
CZ
|
A:TYR155
|
4.7
|
17.4
|
1.0
|
|
CG
|
B:PHE178
|
4.7
|
14.3
|
1.0
|
|
C7
|
A:K17303
|
4.7
|
20.3
|
0.4
|
|
CE2
|
B:PHE178
|
4.8
|
18.4
|
1.0
|
|
C6
|
A:K17303
|
4.9
|
17.8
|
0.6
|
|
HH
|
B:TYR132
|
4.9
|
19.7
|
1.0
|
|
CB
|
A:ASN161
|
5.0
|
20.3
|
1.0
|
|
CE
|
A:MET154
|
5.0
|
22.9
|
1.0
|
|
Bromine binding site 9 out
of 16 in 4u7g
Go back to
Bromine Binding Sites List in 4u7g
Bromine binding site 9 out
of 16 in the Oxidized Quinone Reductase 2 in Complex with CK2 Inhibitor Tbbz
 Mono view
 Stereo pair view
|
|
A full contact list of Bromine with other atoms in the Br binding
site number 9 of Oxidized Quinone Reductase 2 in Complex with CK2 Inhibitor Tbbz within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Br303
b:25.1
occ:0.66
|
BR3
|
B:K17303
|
0.0
|
25.1
|
0.7
|
|
BR2
|
B:K17303
|
1.3
|
41.5
|
0.3
|
|
C3
|
B:K17303
|
1.9
|
22.6
|
0.7
|
|
BR1
|
B:K17303
|
2.4
|
36.8
|
0.3
|
|
C2
|
B:K17303
|
2.5
|
22.9
|
0.3
|
|
C1
|
B:K17303
|
2.7
|
23.3
|
0.3
|
|
C2
|
B:K17303
|
2.8
|
23.6
|
0.7
|
|
O
|
A:GLY174
|
2.9
|
15.3
|
1.0
|
|
C7
|
B:K17303
|
3.0
|
20.1
|
0.7
|
|
BR2
|
B:K17303
|
3.4
|
38.3
|
0.7
|
|
O4
|
B:FAD302
|
3.4
|
16.7
|
1.0
|
|
CG
|
A:PHE178
|
3.4
|
18.5
|
1.0
|
|
CD1
|
A:PHE178
|
3.4
|
26.6
|
1.0
|
|
CD2
|
A:PHE178
|
3.6
|
16.3
|
1.0
|
|
CE1
|
B:PHE106
|
3.7
|
20.2
|
1.0
|
|
N8
|
B:K17303
|
3.7
|
21.1
|
0.7
|
|
CE1
|
A:PHE178
|
3.7
|
23.1
|
1.0
|
|
CZ3
|
B:TRP105
|
3.9
|
20.9
|
1.0
|
|
C3
|
B:K17303
|
3.9
|
20.6
|
0.3
|
|
CE2
|
A:PHE178
|
3.9
|
23.4
|
1.0
|
|
CZ
|
A:PHE178
|
3.9
|
23.3
|
1.0
|
|
CD1
|
B:PHE106
|
3.9
|
15.3
|
1.0
|
|
CE3
|
B:TRP105
|
4.0
|
13.9
|
1.0
|
|
C4
|
B:FAD302
|
4.0
|
18.0
|
1.0
|
|
C
|
A:GLY174
|
4.0
|
18.4
|
1.0
|
|
CB
|
A:PHE178
|
4.0
|
18.8
|
1.0
|
|
C4
|
B:K17303
|
4.1
|
22.7
|
0.3
|
|
C1
|
B:K17303
|
4.2
|
22.2
|
0.7
|
|
N3
|
B:FAD302
|
4.3
|
17.6
|
1.0
|
|
C6
|
B:K17303
|
4.4
|
21.6
|
0.7
|
|
CA
|
A:GLY174
|
4.5
|
15.3
|
1.0
|
|
BR3
|
B:K17303
|
4.6
|
23.9
|
0.3
|
|
CZ
|
B:PHE106
|
4.8
|
17.4
|
1.0
|
|
C4
|
B:K17303
|
4.8
|
20.6
|
0.7
|
|
C4X
|
B:FAD302
|
4.8
|
13.9
|
1.0
|
|
C7
|
B:K17303
|
4.9
|
22.1
|
0.3
|
|
C9
|
B:K17303
|
5.0
|
21.7
|
0.7
|
|
OH
|
A:TYR132
|
5.0
|
22.4
|
1.0
|
|
CH2
|
B:TRP105
|
5.0
|
20.5
|
1.0
|
|
HH
|
A:TYR132
|
5.0
|
26.9
|
1.0
|
|
Bromine binding site 10 out
of 16 in 4u7g
Go back to
Bromine Binding Sites List in 4u7g
Bromine binding site 10 out
of 16 in the Oxidized Quinone Reductase 2 in Complex with CK2 Inhibitor Tbbz
 Mono view
 Stereo pair view
|
|
A full contact list of Bromine with other atoms in the Br binding
site number 10 of Oxidized Quinone Reductase 2 in Complex with CK2 Inhibitor Tbbz within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Br303
b:23.9
occ:0.35
|
BR3
|
B:K17303
|
0.0
|
23.9
|
0.3
|
|
C9
|
B:K17303
|
0.5
|
21.7
|
0.7
|
|
N8
|
B:K17303
|
0.9
|
21.1
|
0.7
|
|
N5
|
B:K17303
|
1.6
|
23.5
|
0.7
|
|
C3
|
B:K17303
|
1.9
|
20.6
|
0.3
|
|
C7
|
B:K17303
|
2.1
|
20.1
|
0.7
|
|
C6
|
B:K17303
|
2.3
|
21.6
|
0.7
|
|
C2
|
B:K17303
|
2.8
|
22.9
|
0.3
|
|
C7
|
B:K17303
|
3.0
|
22.1
|
0.3
|
|
N5
|
B:FAD302
|
3.2
|
18.3
|
1.0
|
|
C5X
|
B:FAD302
|
3.3
|
19.2
|
1.0
|
|
BR2
|
B:K17303
|
3.3
|
41.5
|
0.3
|
|
C3
|
B:K17303
|
3.4
|
22.6
|
0.7
|
|
C6
|
B:FAD302
|
3.5
|
16.5
|
1.0
|
|
CZ
|
A:PHE126
|
3.6
|
27.3
|
1.0
|
|
N8
|
B:K17303
|
3.6
|
16.3
|
0.3
|
|
CH2
|
B:TRP105
|
3.7
|
20.5
|
1.0
|
|
C4
|
B:K17303
|
3.7
|
20.6
|
0.7
|
|
CZ2
|
B:TRP105
|
3.8
|
16.5
|
1.0
|
|
C4X
|
B:FAD302
|
3.8
|
13.9
|
1.0
|
|
CE1
|
A:PHE126
|
3.8
|
20.4
|
1.0
|
|
C9A
|
B:FAD302
|
3.9
|
19.2
|
1.0
|
|
CZ3
|
B:TRP105
|
3.9
|
20.9
|
1.0
|
|
O
|
A:HOH552
|
3.9
|
31.4
|
1.0
|
|
CE2
|
B:TRP105
|
4.0
|
15.5
|
1.0
|
|
C1
|
B:K17303
|
4.2
|
23.3
|
0.3
|
|
CE3
|
B:TRP105
|
4.2
|
13.9
|
1.0
|
|
CE2
|
A:PHE126
|
4.2
|
26.2
|
1.0
|
|
CD2
|
B:TRP105
|
4.3
|
16.7
|
1.0
|
|
C7
|
B:FAD302
|
4.3
|
16.5
|
1.0
|
|
C6
|
B:K17303
|
4.3
|
21.9
|
0.3
|
|
C10
|
B:FAD302
|
4.4
|
22.7
|
1.0
|
|
H
|
B:TRP105
|
4.4
|
14.8
|
1.0
|
|
N10
|
B:FAD302
|
4.4
|
19.1
|
1.0
|
|
CE2
|
A:PHE178
|
4.4
|
23.4
|
1.0
|
|
C2
|
B:K17303
|
4.5
|
23.6
|
0.7
|
|
C4
|
B:FAD302
|
4.5
|
18.0
|
1.0
|
|
C1
|
B:K17303
|
4.5
|
22.2
|
0.7
|
|
BR3
|
B:K17303
|
4.6
|
25.1
|
0.7
|
|
CD1
|
A:PHE126
|
4.6
|
26.7
|
1.0
|
|
C9
|
B:FAD302
|
4.6
|
15.6
|
1.0
|
|
O4
|
B:FAD302
|
4.6
|
16.7
|
1.0
|
|
O
|
A:HOH497
|
4.7
|
25.8
|
1.0
|
|
C4
|
B:K17303
|
4.8
|
22.7
|
0.3
|
|
NE1
|
B:TRP105
|
4.8
|
13.7
|
1.0
|
|
C8
|
B:FAD302
|
4.8
|
17.4
|
1.0
|
|
BR4
|
B:K17303
|
4.8
|
36.2
|
0.7
|
|
C9
|
B:K17303
|
4.9
|
27.6
|
0.3
|
|
CD2
|
A:PHE178
|
4.9
|
16.3
|
1.0
|
|
CD2
|
A:PHE126
|
5.0
|
30.7
|
1.0
|
|
Reference:
K.K.Leung,
B.H.Shilton.
Quinone Reductase 2 Is An Adventitious Target of Protein Kinase CK2 Inhibitors Tbbz (Tbi) and Dmat. Biochemistry V. 54 47 2015.
ISSN: ISSN 0006-2960
PubMed: 25379648
DOI: 10.1021/BI500959T
Page generated: Wed Jul 10 22:41:18 2024
|
