Bromine in PDB 7at9: Structure of Protein Kinase CK2 Catalytic Subunit (CSNK2A2 Gene Product) in Complex with the Atp-Competitive Inhibitor MB002 and the Alphad-Pocket Ligand 3,4-Dichlorophenethylamine
Enzymatic activity of Structure of Protein Kinase CK2 Catalytic Subunit (CSNK2A2 Gene Product) in Complex with the Atp-Competitive Inhibitor MB002 and the Alphad-Pocket Ligand 3,4-Dichlorophenethylamine
All present enzymatic activity of Structure of Protein Kinase CK2 Catalytic Subunit (CSNK2A2 Gene Product) in Complex with the Atp-Competitive Inhibitor MB002 and the Alphad-Pocket Ligand 3,4-Dichlorophenethylamine:
2.7.11.1;
Protein crystallography data
The structure of Structure of Protein Kinase CK2 Catalytic Subunit (CSNK2A2 Gene Product) in Complex with the Atp-Competitive Inhibitor MB002 and the Alphad-Pocket Ligand 3,4-Dichlorophenethylamine, PDB code: 7at9
was solved by
D.Lindenblatt,
V.Applegate,
A.Nickelsen,
M.Klussmann,
I.Neundorf,
C.Goetz,
J.Jose,
K.Niefind,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
|
Resolution Low / High (Å)
|
43.74 /
1.05
|
|
Space group
|
P 1
|
|
Cell size a, b, c (Å), α, β, γ (°)
|
46.482,
47.661,
50.733,
66.61,
89.44,
88.66
|
|
R / Rfree (%)
|
12.9 /
15
|
Other elements in 7at9:
The structure of Structure of Protein Kinase CK2 Catalytic Subunit (CSNK2A2 Gene Product) in Complex with the Atp-Competitive Inhibitor MB002 and the Alphad-Pocket Ligand 3,4-Dichlorophenethylamine also contains other interesting chemical elements:
Bromine Binding Sites:
The binding sites of Bromine atom in the Structure of Protein Kinase CK2 Catalytic Subunit (CSNK2A2 Gene Product) in Complex with the Atp-Competitive Inhibitor MB002 and the Alphad-Pocket Ligand 3,4-Dichlorophenethylamine
(pdb code 7at9). This binding sites where shown within
5.0 Angstroms radius around Bromine atom.
In total 8 binding sites of Bromine where determined in the
Structure of Protein Kinase CK2 Catalytic Subunit (CSNK2A2 Gene Product) in Complex with the Atp-Competitive Inhibitor MB002 and the Alphad-Pocket Ligand 3,4-Dichlorophenethylamine, PDB code: 7at9:
Jump to Bromine binding site number:
1;
2;
3;
4;
5;
6;
7;
8;
Bromine binding site 1 out
of 8 in 7at9
Go back to
Bromine Binding Sites List in 7at9
Bromine binding site 1 out
of 8 in the Structure of Protein Kinase CK2 Catalytic Subunit (CSNK2A2 Gene Product) in Complex with the Atp-Competitive Inhibitor MB002 and the Alphad-Pocket Ligand 3,4-Dichlorophenethylamine
 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 (CSNK2A2 Gene Product) in Complex with the Atp-Competitive Inhibitor MB002 and the Alphad-Pocket Ligand 3,4-Dichlorophenethylamine within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Br511
b:12.9
occ:0.34
|
BRAB
|
A:4B0511
|
0.0
|
12.9
|
0.3
|
|
BRAC
|
A:4B0511
|
0.4
|
27.6
|
0.2
|
|
CAK
|
A:4B0511
|
1.9
|
14.3
|
0.3
|
|
CAL
|
A:4B0511
|
2.0
|
20.1
|
0.2
|
|
O
|
A:ILE117
|
2.8
|
16.6
|
1.0
|
|
CAN
|
A:4B0511
|
2.8
|
16.0
|
0.2
|
|
CAM
|
A:4B0511
|
2.8
|
19.0
|
0.3
|
|
CAL
|
A:4B0511
|
2.9
|
12.9
|
0.3
|
|
CAK
|
A:4B0511
|
3.1
|
17.4
|
0.2
|
|
BRAE
|
A:4B0511
|
3.1
|
17.5
|
0.2
|
|
H
|
A:ILE117
|
3.2
|
15.7
|
1.0
|
|
SD
|
A:MET164
|
3.2
|
15.3
|
0.3
|
|
BRAD
|
A:4B0511
|
3.2
|
33.9
|
0.3
|
|
BRAC
|
A:4B0511
|
3.3
|
16.6
|
0.3
|
|
HB
|
A:ILE117
|
3.3
|
20.8
|
1.0
|
|
HG22
|
A:VAL67
|
3.4
|
16.4
|
1.0
|
|
O
|
A:HOH837
|
3.5
|
32.5
|
1.0
|
|
HB2
|
A:ASN119
|
3.5
|
22.5
|
1.0
|
|
HG3
|
A:MET164
|
3.8
|
16.7
|
0.7
|
|
C
|
A:ILE117
|
3.8
|
14.8
|
1.0
|
|
BRAB
|
A:4B0511
|
3.8
|
17.7
|
0.2
|
|
N
|
A:ILE117
|
3.9
|
13.1
|
1.0
|
|
HE1
|
A:MET164
|
4.0
|
23.1
|
0.3
|
|
SD
|
A:MET164
|
4.1
|
15.3
|
0.7
|
|
CAP
|
A:4B0511
|
4.1
|
14.5
|
0.2
|
|
CB
|
A:ILE117
|
4.1
|
17.3
|
1.0
|
|
CAO
|
A:4B0511
|
4.1
|
13.8
|
0.3
|
|
HD13
|
A:LEU46
|
4.1
|
21.8
|
1.0
|
|
CE
|
A:MET164
|
4.1
|
19.2
|
0.3
|
|
CA
|
A:ILE117
|
4.2
|
14.8
|
1.0
|
|
CAN
|
A:4B0511
|
4.2
|
11.3
|
0.3
|
|
H
|
A:ASN119
|
4.2
|
19.3
|
1.0
|
|
CG2
|
A:VAL67
|
4.2
|
13.6
|
1.0
|
|
CAM
|
A:4B0511
|
4.3
|
12.2
|
0.2
|
|
HE3
|
A:MET164
|
4.3
|
23.1
|
0.3
|
|
CG
|
A:MET164
|
4.4
|
13.9
|
0.7
|
|
CB
|
A:ASN119
|
4.4
|
18.7
|
1.0
|
|
HG23
|
A:VAL67
|
4.5
|
16.4
|
1.0
|
|
HG21
|
A:VAL67
|
4.5
|
16.4
|
1.0
|
|
HB3
|
A:MET164
|
4.5
|
15.0
|
0.3
|
|
HB3
|
A:MET164
|
4.6
|
15.2
|
0.7
|
|
CG
|
A:MET164
|
4.6
|
13.9
|
0.3
|
|
HG2
|
A:MET164
|
4.6
|
16.7
|
0.3
|
|
HB3
|
A:ASN119
|
4.6
|
22.5
|
1.0
|
|
HA
|
A:TYR116
|
4.7
|
15.4
|
1.0
|
|
CAP
|
A:4B0511
|
4.7
|
11.7
|
0.3
|
|
CAO
|
A:4B0511
|
4.7
|
13.7
|
0.2
|
|
HG21
|
A:ILE117
|
4.7
|
22.6
|
1.0
|
|
N
|
A:ASN119
|
4.8
|
16.1
|
1.0
|
|
CL1
|
A:42J512
|
4.8
|
25.8
|
0.5
|
|
CL
|
A:42J512
|
4.8
|
22.6
|
0.5
|
|
HG12
|
A:ILE117
|
4.9
|
22.4
|
1.0
|
|
HG12
|
A:VAL67
|
4.9
|
17.6
|
1.0
|
|
CD1
|
A:LEU46
|
4.9
|
18.2
|
1.0
|
|
HD12
|
A:LEU46
|
4.9
|
21.8
|
1.0
|
|
HD1
|
A:TYR116
|
5.0
|
20.6
|
1.0
|
|
HE1
|
A:TYR116
|
5.0
|
24.6
|
1.0
|
|
N
|
A:ASN118
|
5.0
|
15.0
|
1.0
|
|
HA
|
A:ASN118
|
5.0
|
21.4
|
1.0
|
|
Bromine binding site 2 out
of 8 in 7at9
Go back to
Bromine Binding Sites List in 7at9
Bromine binding site 2 out
of 8 in the Structure of Protein Kinase CK2 Catalytic Subunit (CSNK2A2 Gene Product) in Complex with the Atp-Competitive Inhibitor MB002 and the Alphad-Pocket Ligand 3,4-Dichlorophenethylamine
 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 (CSNK2A2 Gene Product) in Complex with the Atp-Competitive Inhibitor MB002 and the Alphad-Pocket Ligand 3,4-Dichlorophenethylamine within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Br511
b:17.7
occ:0.17
|
BRAB
|
A:4B0511
|
0.0
|
17.7
|
0.2
|
|
BRAC
|
A:4B0511
|
0.8
|
16.6
|
0.3
|
|
CAL
|
A:4B0511
|
1.7
|
12.9
|
0.3
|
|
CAK
|
A:4B0511
|
1.9
|
17.4
|
0.2
|
|
CAN
|
A:4B0511
|
2.3
|
11.3
|
0.3
|
|
BRAE
|
A:4B0511
|
2.4
|
20.5
|
0.3
|
|
CAM
|
A:4B0511
|
2.7
|
12.2
|
0.2
|
|
BRAD
|
A:4B0511
|
2.9
|
12.2
|
0.2
|
|
CAK
|
A:4B0511
|
3.0
|
14.3
|
0.3
|
|
HE1
|
A:MET164
|
3.0
|
23.1
|
0.3
|
|
HD12
|
A:ILE96
|
3.0
|
14.5
|
1.0
|
|
CAL
|
A:4B0511
|
3.0
|
20.1
|
0.2
|
|
HG22
|
A:VAL67
|
3.1
|
16.4
|
1.0
|
|
HB
|
A:VAL67
|
3.3
|
14.8
|
1.0
|
|
HG12
|
A:ILE96
|
3.4
|
13.1
|
1.0
|
|
HG12
|
A:VAL67
|
3.4
|
17.6
|
1.0
|
|
HD13
|
A:ILE96
|
3.5
|
14.5
|
1.0
|
|
SD
|
A:MET164
|
3.6
|
15.3
|
0.3
|
|
BRAC
|
A:4B0511
|
3.6
|
27.6
|
0.2
|
|
CD1
|
A:ILE96
|
3.6
|
12.1
|
1.0
|
|
O
|
A:GLU115
|
3.6
|
12.2
|
1.0
|
|
HG22
|
A:ILE175
|
3.6
|
12.9
|
1.0
|
|
CE
|
A:MET164
|
3.6
|
19.2
|
0.3
|
|
CAP
|
A:4B0511
|
3.6
|
11.7
|
0.3
|
|
HB2
|
A:PHE114
|
3.7
|
12.4
|
1.0
|
|
HB3
|
A:PHE114
|
3.8
|
12.4
|
1.0
|
|
BRAB
|
A:4B0511
|
3.8
|
12.9
|
0.3
|
|
CG2
|
A:VAL67
|
3.9
|
13.6
|
1.0
|
|
CB
|
A:VAL67
|
3.9
|
12.4
|
1.0
|
|
HE2
|
A:MET164
|
4.0
|
23.1
|
0.3
|
|
CG1
|
A:ILE96
|
4.0
|
10.9
|
1.0
|
|
CG1
|
A:VAL67
|
4.0
|
14.7
|
1.0
|
|
CAO
|
A:4B0511
|
4.1
|
13.7
|
0.2
|
|
CAM
|
A:4B0511
|
4.1
|
19.0
|
0.3
|
|
HG21
|
A:ILE175
|
4.1
|
12.9
|
1.0
|
|
HG3
|
A:MET164
|
4.1
|
16.7
|
0.7
|
|
HG23
|
A:VAL67
|
4.1
|
16.4
|
1.0
|
|
CB
|
A:PHE114
|
4.2
|
10.4
|
1.0
|
|
CAN
|
A:4B0511
|
4.3
|
16.0
|
0.2
|
|
HG11
|
A:VAL67
|
4.3
|
17.6
|
1.0
|
|
CG2
|
A:ILE175
|
4.3
|
10.8
|
1.0
|
|
HAG
|
A:4B0511
|
4.3
|
19.7
|
0.3
|
|
CAO
|
A:4B0511
|
4.4
|
13.8
|
0.3
|
|
HG13
|
A:ILE96
|
4.4
|
13.1
|
1.0
|
|
H
|
A:ILE117
|
4.4
|
15.7
|
1.0
|
|
HE3
|
A:MET164
|
4.4
|
23.1
|
0.3
|
|
HAGA
|
A:4B0511
|
4.5
|
19.7
|
0.3
|
|
HD11
|
A:ILE96
|
4.5
|
14.5
|
1.0
|
|
HG12
|
A:ILE117
|
4.5
|
22.4
|
1.0
|
|
HA
|
A:TYR116
|
4.5
|
15.4
|
1.0
|
|
HB
|
A:ILE117
|
4.6
|
20.8
|
1.0
|
|
HG21
|
A:VAL67
|
4.7
|
16.4
|
1.0
|
|
CAP
|
A:4B0511
|
4.7
|
14.5
|
0.2
|
|
HD13
|
A:ILE175
|
4.7
|
13.7
|
1.0
|
|
CG
|
A:PHE114
|
4.7
|
10.3
|
1.0
|
|
HD2
|
A:PHE114
|
4.8
|
13.8
|
1.0
|
|
NAQ
|
A:4B0511
|
4.8
|
15.0
|
0.3
|
|
C
|
A:GLU115
|
4.8
|
11.7
|
1.0
|
|
CAG
|
A:4B0511
|
4.9
|
16.4
|
0.3
|
|
HG13
|
A:VAL67
|
4.9
|
17.6
|
1.0
|
|
HG13
|
A:ILE117
|
4.9
|
22.4
|
1.0
|
|
HB
|
A:ILE175
|
4.9
|
11.7
|
1.0
|
|
N
|
A:ILE117
|
5.0
|
13.1
|
1.0
|
|
HG23
|
A:ILE175
|
5.0
|
12.9
|
1.0
|
|
Bromine binding site 3 out
of 8 in 7at9
Go back to
Bromine Binding Sites List in 7at9
Bromine binding site 3 out
of 8 in the Structure of Protein Kinase CK2 Catalytic Subunit (CSNK2A2 Gene Product) in Complex with the Atp-Competitive Inhibitor MB002 and the Alphad-Pocket Ligand 3,4-Dichlorophenethylamine
 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 (CSNK2A2 Gene Product) in Complex with the Atp-Competitive Inhibitor MB002 and the Alphad-Pocket Ligand 3,4-Dichlorophenethylamine within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Br511
b:16.6
occ:0.34
|
BRAC
|
A:4B0511
|
0.0
|
16.6
|
0.3
|
|
BRAB
|
A:4B0511
|
0.8
|
17.7
|
0.2
|
|
CAL
|
A:4B0511
|
1.9
|
12.9
|
0.3
|
|
CAK
|
A:4B0511
|
2.2
|
17.4
|
0.2
|
|
HE1
|
A:MET164
|
2.6
|
23.1
|
0.3
|
|
CAN
|
A:4B0511
|
2.8
|
11.3
|
0.3
|
|
CAK
|
A:4B0511
|
2.8
|
14.3
|
0.3
|
|
CAL
|
A:4B0511
|
2.9
|
20.1
|
0.2
|
|
HD12
|
A:ILE96
|
2.9
|
14.5
|
1.0
|
|
HG22
|
A:VAL67
|
2.9
|
16.4
|
1.0
|
|
BRAC
|
A:4B0511
|
3.0
|
27.6
|
0.2
|
|
BRAE
|
A:4B0511
|
3.2
|
20.5
|
0.3
|
|
CAM
|
A:4B0511
|
3.2
|
12.2
|
0.2
|
|
O
|
A:GLU115
|
3.3
|
12.2
|
1.0
|
|
BRAB
|
A:4B0511
|
3.3
|
12.9
|
0.3
|
|
CE
|
A:MET164
|
3.3
|
19.2
|
0.3
|
|
SD
|
A:MET164
|
3.3
|
15.3
|
0.3
|
|
HB
|
A:VAL67
|
3.5
|
14.8
|
1.0
|
|
HD13
|
A:ILE96
|
3.5
|
14.5
|
1.0
|
|
CD1
|
A:ILE96
|
3.6
|
12.1
|
1.0
|
|
H
|
A:ILE117
|
3.6
|
15.7
|
1.0
|
|
CG2
|
A:VAL67
|
3.7
|
13.6
|
1.0
|
|
BRAD
|
A:4B0511
|
3.7
|
12.2
|
0.2
|
|
HG12
|
A:VAL67
|
3.7
|
17.6
|
1.0
|
|
HG12
|
A:ILE96
|
3.8
|
13.1
|
1.0
|
|
HG23
|
A:VAL67
|
3.8
|
16.4
|
1.0
|
|
HG12
|
A:ILE117
|
3.8
|
22.4
|
1.0
|
|
HE2
|
A:MET164
|
3.8
|
23.1
|
0.3
|
|
HB
|
A:ILE117
|
3.9
|
20.8
|
1.0
|
|
HA
|
A:TYR116
|
3.9
|
15.4
|
1.0
|
|
HG22
|
A:ILE175
|
3.9
|
12.9
|
1.0
|
|
HG3
|
A:MET164
|
3.9
|
16.7
|
0.7
|
|
CB
|
A:VAL67
|
4.0
|
12.4
|
1.0
|
|
HE3
|
A:MET164
|
4.0
|
23.1
|
0.3
|
|
HB2
|
A:PHE114
|
4.1
|
12.4
|
1.0
|
|
HB3
|
A:PHE114
|
4.1
|
12.4
|
1.0
|
|
CAM
|
A:4B0511
|
4.1
|
19.0
|
0.3
|
|
CAP
|
A:4B0511
|
4.1
|
11.7
|
0.3
|
|
N
|
A:ILE117
|
4.2
|
13.1
|
1.0
|
|
CG1
|
A:ILE96
|
4.3
|
10.9
|
1.0
|
|
CAN
|
A:4B0511
|
4.3
|
16.0
|
0.2
|
|
HG13
|
A:ILE117
|
4.3
|
22.4
|
1.0
|
|
CG1
|
A:VAL67
|
4.3
|
14.7
|
1.0
|
|
HD11
|
A:ILE96
|
4.4
|
14.5
|
1.0
|
|
CG1
|
A:ILE117
|
4.4
|
18.7
|
1.0
|
|
C
|
A:GLU115
|
4.4
|
11.7
|
1.0
|
|
HG21
|
A:VAL67
|
4.5
|
16.4
|
1.0
|
|
CAO
|
A:4B0511
|
4.5
|
13.7
|
0.2
|
|
HG21
|
A:ILE175
|
4.5
|
12.9
|
1.0
|
|
CB
|
A:PHE114
|
4.6
|
10.4
|
1.0
|
|
CB
|
A:ILE117
|
4.6
|
17.3
|
1.0
|
|
CAO
|
A:4B0511
|
4.6
|
13.8
|
0.3
|
|
CA
|
A:TYR116
|
4.7
|
12.8
|
1.0
|
|
HG13
|
A:ILE96
|
4.7
|
13.1
|
1.0
|
|
CG2
|
A:ILE175
|
4.7
|
10.8
|
1.0
|
|
C
|
A:TYR116
|
4.7
|
13.0
|
1.0
|
|
HG11
|
A:VAL67
|
4.8
|
17.6
|
1.0
|
|
HG3
|
A:GLU115
|
4.8
|
15.0
|
1.0
|
|
CAP
|
A:4B0511
|
4.9
|
14.5
|
0.2
|
|
CG
|
A:MET164
|
4.9
|
13.9
|
0.7
|
|
CA
|
A:ILE117
|
5.0
|
14.8
|
1.0
|
|
Bromine binding site 4 out
of 8 in 7at9
Go back to
Bromine Binding Sites List in 7at9
Bromine binding site 4 out
of 8 in the Structure of Protein Kinase CK2 Catalytic Subunit (CSNK2A2 Gene Product) in Complex with the Atp-Competitive Inhibitor MB002 and the Alphad-Pocket Ligand 3,4-Dichlorophenethylamine
 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 (CSNK2A2 Gene Product) in Complex with the Atp-Competitive Inhibitor MB002 and the Alphad-Pocket Ligand 3,4-Dichlorophenethylamine within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Br511
b:27.6
occ:0.17
|
BRAC
|
A:4B0511
|
0.0
|
27.6
|
0.2
|
|
BRAB
|
A:4B0511
|
0.4
|
12.9
|
0.3
|
|
CAK
|
A:4B0511
|
1.9
|
14.3
|
0.3
|
|
CAL
|
A:4B0511
|
1.9
|
20.1
|
0.2
|
|
CAL
|
A:4B0511
|
2.7
|
12.9
|
0.3
|
|
CAN
|
A:4B0511
|
2.8
|
16.0
|
0.2
|
|
O
|
A:ILE117
|
2.9
|
16.6
|
1.0
|
|
CAM
|
A:4B0511
|
2.9
|
19.0
|
0.3
|
|
CAK
|
A:4B0511
|
2.9
|
17.4
|
0.2
|
|
HG22
|
A:VAL67
|
3.0
|
16.4
|
1.0
|
|
H
|
A:ILE117
|
3.0
|
15.7
|
1.0
|
|
BRAC
|
A:4B0511
|
3.0
|
16.6
|
0.3
|
|
BRAE
|
A:4B0511
|
3.3
|
17.5
|
0.2
|
|
SD
|
A:MET164
|
3.3
|
15.3
|
0.3
|
|
HB
|
A:ILE117
|
3.4
|
20.8
|
1.0
|
|
BRAD
|
A:4B0511
|
3.5
|
33.9
|
0.3
|
|
BRAB
|
A:4B0511
|
3.6
|
17.7
|
0.2
|
|
O
|
A:HOH837
|
3.6
|
32.5
|
1.0
|
|
N
|
A:ILE117
|
3.8
|
13.1
|
1.0
|
|
CG2
|
A:VAL67
|
3.8
|
13.6
|
1.0
|
|
C
|
A:ILE117
|
3.9
|
14.8
|
1.0
|
|
HB2
|
A:ASN119
|
3.9
|
22.5
|
1.0
|
|
HG3
|
A:MET164
|
4.0
|
16.7
|
0.7
|
|
HE1
|
A:MET164
|
4.0
|
23.1
|
0.3
|
|
CAN
|
A:4B0511
|
4.0
|
11.3
|
0.3
|
|
HD13
|
A:LEU46
|
4.0
|
21.8
|
1.0
|
|
HG23
|
A:VAL67
|
4.1
|
16.4
|
1.0
|
|
HG21
|
A:VAL67
|
4.1
|
16.4
|
1.0
|
|
CAP
|
A:4B0511
|
4.1
|
14.5
|
0.2
|
|
CAO
|
A:4B0511
|
4.2
|
13.8
|
0.3
|
|
CAM
|
A:4B0511
|
4.2
|
12.2
|
0.2
|
|
CA
|
A:ILE117
|
4.2
|
14.8
|
1.0
|
|
CB
|
A:ILE117
|
4.2
|
17.3
|
1.0
|
|
CE
|
A:MET164
|
4.2
|
19.2
|
0.3
|
|
HA
|
A:TYR116
|
4.3
|
15.4
|
1.0
|
|
SD
|
A:MET164
|
4.4
|
15.3
|
0.7
|
|
HE3
|
A:MET164
|
4.5
|
23.1
|
0.3
|
|
H
|
A:ASN119
|
4.5
|
19.3
|
1.0
|
|
HG12
|
A:VAL67
|
4.6
|
17.6
|
1.0
|
|
CAP
|
A:4B0511
|
4.6
|
11.7
|
0.3
|
|
HD1
|
A:TYR116
|
4.6
|
20.6
|
1.0
|
|
CG
|
A:MET164
|
4.7
|
13.9
|
0.7
|
|
CAO
|
A:4B0511
|
4.7
|
13.7
|
0.2
|
|
HD12
|
A:LEU46
|
4.7
|
21.8
|
1.0
|
|
CD1
|
A:LEU46
|
4.7
|
18.2
|
1.0
|
|
HG12
|
A:ILE117
|
4.8
|
22.4
|
1.0
|
|
HE1
|
A:TYR116
|
4.8
|
24.6
|
1.0
|
|
CD1
|
A:TYR116
|
4.8
|
17.1
|
1.0
|
|
CB
|
A:ASN119
|
4.8
|
18.7
|
1.0
|
|
HB3
|
A:MET164
|
4.9
|
15.0
|
0.3
|
|
CG
|
A:MET164
|
4.9
|
13.9
|
0.3
|
|
C
|
A:TYR116
|
4.9
|
13.0
|
1.0
|
|
HB3
|
A:MET164
|
4.9
|
15.2
|
0.7
|
|
CE1
|
A:TYR116
|
4.9
|
20.5
|
1.0
|
|
HD11
|
A:LEU46
|
4.9
|
21.8
|
1.0
|
|
HG2
|
A:MET164
|
4.9
|
16.7
|
0.3
|
|
HG21
|
A:ILE117
|
5.0
|
22.6
|
1.0
|
|
CB
|
A:VAL67
|
5.0
|
12.4
|
1.0
|
|
CL
|
A:42J512
|
5.0
|
22.6
|
0.5
|
|
Bromine binding site 5 out
of 8 in 7at9
Go back to
Bromine Binding Sites List in 7at9
Bromine binding site 5 out
of 8 in the Structure of Protein Kinase CK2 Catalytic Subunit (CSNK2A2 Gene Product) in Complex with the Atp-Competitive Inhibitor MB002 and the Alphad-Pocket Ligand 3,4-Dichlorophenethylamine
 Mono view
 Stereo pair view
|
|
A full contact list of Bromine with other atoms in the Br binding
site number 5 of Structure of Protein Kinase CK2 Catalytic Subunit (CSNK2A2 Gene Product) in Complex with the Atp-Competitive Inhibitor MB002 and the Alphad-Pocket Ligand 3,4-Dichlorophenethylamine within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Br511
b:33.9
occ:0.34
|
BRAD
|
A:4B0511
|
0.0
|
33.9
|
0.3
|
|
BRAE
|
A:4B0511
|
0.5
|
17.5
|
0.2
|
|
CL
|
A:42J512
|
1.6
|
22.6
|
0.5
|
|
CAN
|
A:4B0511
|
1.7
|
16.0
|
0.2
|
|
CAM
|
A:4B0511
|
1.9
|
19.0
|
0.3
|
|
HAHA
|
A:4B0511
|
2.4
|
15.8
|
0.2
|
|
CAP
|
A:4B0511
|
2.5
|
14.5
|
0.2
|
|
C5
|
A:42J512
|
2.8
|
19.9
|
0.5
|
|
CL1
|
A:42J512
|
2.8
|
25.8
|
0.5
|
|
HAGA
|
A:4B0511
|
2.8
|
15.2
|
0.2
|
|
CAL
|
A:4B0511
|
2.8
|
20.1
|
0.2
|
|
CAK
|
A:4B0511
|
2.8
|
14.3
|
0.3
|
|
CAO
|
A:4B0511
|
2.9
|
13.8
|
0.3
|
|
CAH
|
A:4B0511
|
3.0
|
13.1
|
0.2
|
|
NAQ
|
A:4B0511
|
3.0
|
14.1
|
0.2
|
|
O
|
A:HOH899
|
3.0
|
45.0
|
1.0
|
|
C6
|
A:42J512
|
3.1
|
20.1
|
0.5
|
|
HD13
|
A:LEU46
|
3.2
|
21.8
|
1.0
|
|
BRAB
|
A:4B0511
|
3.2
|
12.9
|
0.3
|
|
NAI
|
A:4B0511
|
3.3
|
16.1
|
0.3
|
|
CAG
|
A:4B0511
|
3.4
|
12.6
|
0.2
|
|
BRAC
|
A:4B0511
|
3.5
|
27.6
|
0.2
|
|
SD
|
A:MET164
|
3.7
|
15.3
|
0.7
|
|
HB3
|
A:LEU46
|
3.7
|
19.1
|
1.0
|
|
HB2
|
A:ASN119
|
3.8
|
22.5
|
1.0
|
|
CAO
|
A:4B0511
|
3.8
|
13.7
|
0.2
|
|
HAH
|
A:4B0511
|
3.9
|
15.8
|
0.2
|
|
HAG
|
A:4B0511
|
3.9
|
15.2
|
0.2
|
|
C4
|
A:42J512
|
4.0
|
19.7
|
0.5
|
|
HB3
|
A:ASN119
|
4.0
|
22.5
|
1.0
|
|
O
|
A:HOH837
|
4.0
|
32.5
|
1.0
|
|
CAK
|
A:4B0511
|
4.1
|
17.4
|
0.2
|
|
CAL
|
A:4B0511
|
4.1
|
12.9
|
0.3
|
|
HD22
|
A:ASN119
|
4.1
|
26.8
|
1.0
|
|
CD1
|
A:LEU46
|
4.2
|
18.2
|
1.0
|
|
CAP
|
A:4B0511
|
4.2
|
11.7
|
0.3
|
|
H1
|
A:42J512
|
4.2
|
23.6
|
0.5
|
|
HD21
|
A:LEU46
|
4.3
|
21.8
|
1.0
|
|
NAJ
|
A:4B0511
|
4.3
|
13.6
|
0.2
|
|
CB
|
A:ASN119
|
4.3
|
18.7
|
1.0
|
|
HAF
|
A:4B0511
|
4.3
|
15.2
|
0.2
|
|
CAM
|
A:4B0511
|
4.5
|
12.2
|
0.2
|
|
C7
|
A:42J512
|
4.5
|
17.6
|
0.5
|
|
CAF
|
A:4B0511
|
4.5
|
12.7
|
0.2
|
|
HD11
|
A:LEU46
|
4.5
|
21.8
|
1.0
|
|
CB
|
A:LEU46
|
4.6
|
16.0
|
1.0
|
|
NAJ
|
A:4B0511
|
4.6
|
17.5
|
0.3
|
|
ND2
|
A:ASN119
|
4.6
|
22.3
|
1.0
|
|
SD
|
A:MET164
|
4.6
|
15.3
|
0.3
|
|
HE1
|
A:MET164
|
4.6
|
19.4
|
0.7
|
|
HG2
|
A:MET164
|
4.7
|
16.7
|
0.3
|
|
O
|
A:HOH961
|
4.7
|
40.2
|
1.0
|
|
CAN
|
A:4B0511
|
4.7
|
11.3
|
0.3
|
|
HD12
|
A:LEU46
|
4.7
|
21.8
|
1.0
|
|
NAI
|
A:4B0511
|
4.7
|
14.0
|
0.2
|
|
O
|
A:HOH802
|
4.7
|
42.4
|
1.0
|
|
HB2
|
A:LEU46
|
4.8
|
19.1
|
1.0
|
|
CG
|
A:ASN119
|
4.8
|
19.7
|
1.0
|
|
CG
|
A:LEU46
|
4.8
|
15.6
|
1.0
|
|
CE
|
A:MET164
|
4.9
|
16.2
|
0.7
|
|
HG3
|
A:MET164
|
4.9
|
16.7
|
0.7
|
|
H3
|
A:42J512
|
5.0
|
21.1
|
0.5
|
|
Bromine binding site 6 out
of 8 in 7at9
Go back to
Bromine Binding Sites List in 7at9
Bromine binding site 6 out
of 8 in the Structure of Protein Kinase CK2 Catalytic Subunit (CSNK2A2 Gene Product) in Complex with the Atp-Competitive Inhibitor MB002 and the Alphad-Pocket Ligand 3,4-Dichlorophenethylamine
 Mono view
 Stereo pair view
|
|
A full contact list of Bromine with other atoms in the Br binding
site number 6 of Structure of Protein Kinase CK2 Catalytic Subunit (CSNK2A2 Gene Product) in Complex with the Atp-Competitive Inhibitor MB002 and the Alphad-Pocket Ligand 3,4-Dichlorophenethylamine within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Br511
b:12.2
occ:0.17
|
BRAD
|
A:4B0511
|
0.0
|
12.2
|
0.2
|
|
BRAE
|
A:4B0511
|
0.8
|
20.5
|
0.3
|
|
HAG
|
A:4B0511
|
1.6
|
19.7
|
0.3
|
|
HAGA
|
A:4B0511
|
1.7
|
19.7
|
0.3
|
|
CAN
|
A:4B0511
|
1.7
|
11.3
|
0.3
|
|
CAM
|
A:4B0511
|
1.9
|
12.2
|
0.2
|
|
CAG
|
A:4B0511
|
2.0
|
16.4
|
0.3
|
|
CAP
|
A:4B0511
|
2.4
|
11.7
|
0.3
|
|
CAK
|
A:4B0511
|
2.7
|
17.4
|
0.2
|
|
NAQ
|
A:4B0511
|
2.8
|
15.0
|
0.3
|
|
CAH
|
A:4B0511
|
2.8
|
17.1
|
0.3
|
|
HOAA
|
A:4B0511
|
2.8
|
8.6
|
0.3
|
|
CAO
|
A:4B0511
|
2.9
|
13.7
|
0.2
|
|
BRAB
|
A:4B0511
|
2.9
|
17.7
|
0.2
|
|
CAL
|
A:4B0511
|
2.9
|
12.9
|
0.3
|
|
CAF
|
A:4B0511
|
3.2
|
11.7
|
0.3
|
|
OAA
|
A:4B0511
|
3.3
|
7.2
|
0.3
|
|
HAH
|
A:4B0511
|
3.3
|
20.5
|
0.3
|
|
HB
|
A:ILE175
|
3.3
|
11.7
|
1.0
|
|
NAI
|
A:4B0511
|
3.4
|
14.0
|
0.2
|
|
HG12
|
A:VAL67
|
3.5
|
17.6
|
1.0
|
|
HD11
|
A:ILE175
|
3.6
|
13.7
|
1.0
|
|
HAHA
|
A:4B0511
|
3.6
|
20.5
|
0.3
|
|
HG22
|
A:ILE175
|
3.6
|
12.9
|
1.0
|
|
BRAC
|
A:4B0511
|
3.7
|
16.6
|
0.3
|
|
CAO
|
A:4B0511
|
3.7
|
13.8
|
0.3
|
|
HD13
|
A:ILE175
|
3.8
|
13.7
|
1.0
|
|
HAFA
|
A:4B0511
|
3.8
|
14.1
|
0.3
|
|
HAF
|
A:4B0511
|
3.8
|
14.1
|
0.3
|
|
HG12
|
A:ILE96
|
3.9
|
13.1
|
1.0
|
|
HD2
|
A:PHE114
|
4.0
|
13.8
|
1.0
|
|
HG21
|
A:ILE175
|
4.0
|
12.9
|
1.0
|
|
HG12
|
A:VAL54
|
4.0
|
16.6
|
0.3
|
|
HG12
|
A:VAL54
|
4.1
|
17.6
|
0.7
|
|
HG11
|
A:VAL67
|
4.1
|
17.6
|
1.0
|
|
CG2
|
A:ILE175
|
4.1
|
10.8
|
1.0
|
|
CB
|
A:ILE175
|
4.1
|
9.7
|
1.0
|
|
CD2
|
A:PHE114
|
4.1
|
11.5
|
1.0
|
|
CD1
|
A:ILE175
|
4.1
|
11.4
|
1.0
|
|
CAL
|
A:4B0511
|
4.1
|
20.1
|
0.2
|
|
CAK
|
A:4B0511
|
4.1
|
14.3
|
0.3
|
|
NAJ
|
A:4B0511
|
4.1
|
17.5
|
0.3
|
|
CAP
|
A:4B0511
|
4.2
|
14.5
|
0.2
|
|
CG1
|
A:VAL67
|
4.2
|
14.7
|
1.0
|
|
HB2
|
A:PHE114
|
4.4
|
12.4
|
1.0
|
|
CAM
|
A:4B0511
|
4.4
|
19.0
|
0.3
|
|
CE2
|
A:PHE114
|
4.4
|
12.7
|
1.0
|
|
H
|
A:ASP176
|
4.5
|
11.8
|
1.0
|
|
CG
|
A:PHE114
|
4.5
|
10.3
|
1.0
|
|
NAI
|
A:4B0511
|
4.6
|
16.1
|
0.3
|
|
HB
|
A:VAL67
|
4.6
|
14.8
|
1.0
|
|
HE2
|
A:PHE114
|
4.6
|
15.3
|
1.0
|
|
NAJ
|
A:4B0511
|
4.6
|
13.6
|
0.2
|
|
CAN
|
A:4B0511
|
4.7
|
16.0
|
0.2
|
|
CG1
|
A:ILE175
|
4.7
|
9.6
|
1.0
|
|
HG22
|
A:ILE96
|
4.7
|
13.6
|
1.0
|
|
HG13
|
A:VAL54
|
4.8
|
17.6
|
0.7
|
|
HB3
|
A:PHE114
|
4.8
|
12.4
|
1.0
|
|
HD2
|
A:LYS69
|
4.8
|
18.7
|
1.0
|
|
CB
|
A:PHE114
|
4.8
|
10.4
|
1.0
|
|
CG1
|
A:ILE96
|
4.9
|
10.9
|
1.0
|
|
CG1
|
A:VAL54
|
4.9
|
14.7
|
0.7
|
|
SD
|
A:MET164
|
4.9
|
15.3
|
0.3
|
|
CG1
|
A:VAL54
|
4.9
|
13.8
|
0.3
|
|
HD12
|
A:ILE175
|
4.9
|
13.7
|
1.0
|
|
HB2
|
A:LYS69
|
4.9
|
15.1
|
1.0
|
|
HG11
|
A:VAL54
|
5.0
|
16.6
|
0.3
|
|
HG22
|
A:VAL67
|
5.0
|
16.4
|
1.0
|
|
CB
|
A:VAL67
|
5.0
|
12.4
|
1.0
|
|
HG13
|
A:VAL67
|
5.0
|
17.6
|
1.0
|
|
Bromine binding site 7 out
of 8 in 7at9
Go back to
Bromine Binding Sites List in 7at9
Bromine binding site 7 out
of 8 in the Structure of Protein Kinase CK2 Catalytic Subunit (CSNK2A2 Gene Product) in Complex with the Atp-Competitive Inhibitor MB002 and the Alphad-Pocket Ligand 3,4-Dichlorophenethylamine
 Mono view
 Stereo pair view
|
|
A full contact list of Bromine with other atoms in the Br binding
site number 7 of Structure of Protein Kinase CK2 Catalytic Subunit (CSNK2A2 Gene Product) in Complex with the Atp-Competitive Inhibitor MB002 and the Alphad-Pocket Ligand 3,4-Dichlorophenethylamine within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Br511
b:20.5
occ:0.34
|
BRAE
|
A:4B0511
|
0.0
|
20.5
|
0.3
|
|
BRAD
|
A:4B0511
|
0.8
|
12.2
|
0.2
|
|
CAN
|
A:4B0511
|
1.9
|
11.3
|
0.3
|
|
HAGA
|
A:4B0511
|
2.2
|
19.7
|
0.3
|
|
CAM
|
A:4B0511
|
2.2
|
12.2
|
0.2
|
|
HAG
|
A:4B0511
|
2.4
|
19.7
|
0.3
|
|
BRAB
|
A:4B0511
|
2.4
|
17.7
|
0.2
|
|
CAG
|
A:4B0511
|
2.7
|
16.4
|
0.3
|
|
CAK
|
A:4B0511
|
2.7
|
17.4
|
0.2
|
|
CAL
|
A:4B0511
|
2.8
|
12.9
|
0.3
|
|
CAP
|
A:4B0511
|
2.9
|
11.7
|
0.3
|
|
HOAA
|
A:4B0511
|
3.1
|
8.6
|
0.3
|
|
BRAC
|
A:4B0511
|
3.2
|
16.6
|
0.3
|
|
HG12
|
A:VAL67
|
3.3
|
17.6
|
1.0
|
|
HG12
|
A:ILE96
|
3.3
|
13.1
|
1.0
|
|
CAO
|
A:4B0511
|
3.4
|
13.7
|
0.2
|
|
HD2
|
A:PHE114
|
3.5
|
13.8
|
1.0
|
|
NAQ
|
A:4B0511
|
3.5
|
15.0
|
0.3
|
|
OAA
|
A:4B0511
|
3.6
|
7.2
|
0.3
|
|
CAH
|
A:4B0511
|
3.6
|
17.1
|
0.3
|
|
CD2
|
A:PHE114
|
3.6
|
11.5
|
1.0
|
|
HB2
|
A:PHE114
|
3.6
|
12.4
|
1.0
|
|
HG22
|
A:ILE175
|
3.7
|
12.9
|
1.0
|
|
HB
|
A:ILE175
|
3.7
|
11.7
|
1.0
|
|
HG11
|
A:VAL67
|
3.7
|
17.6
|
1.0
|
|
CAF
|
A:4B0511
|
3.8
|
11.7
|
0.3
|
|
CG
|
A:PHE114
|
3.8
|
10.3
|
1.0
|
|
CG1
|
A:VAL67
|
3.9
|
14.7
|
1.0
|
|
HB
|
A:VAL67
|
3.9
|
14.8
|
1.0
|
|
HG21
|
A:ILE175
|
3.9
|
12.9
|
1.0
|
|
HAH
|
A:4B0511
|
4.0
|
20.5
|
0.3
|
|
HB3
|
A:PHE114
|
4.0
|
12.4
|
1.0
|
|
CB
|
A:PHE114
|
4.0
|
10.4
|
1.0
|
|
NAI
|
A:4B0511
|
4.1
|
14.0
|
0.2
|
|
CAK
|
A:4B0511
|
4.1
|
14.3
|
0.3
|
|
CAL
|
A:4B0511
|
4.1
|
20.1
|
0.2
|
|
CE2
|
A:PHE114
|
4.2
|
12.7
|
1.0
|
|
CG2
|
A:ILE175
|
4.2
|
10.8
|
1.0
|
|
CAO
|
A:4B0511
|
4.2
|
13.8
|
0.3
|
|
HD11
|
A:ILE175
|
4.3
|
13.7
|
1.0
|
|
CG1
|
A:ILE96
|
4.3
|
10.9
|
1.0
|
|
HD13
|
A:ILE175
|
4.3
|
13.7
|
1.0
|
|
HAF
|
A:4B0511
|
4.3
|
14.1
|
0.3
|
|
HAHA
|
A:4B0511
|
4.4
|
20.5
|
0.3
|
|
HD12
|
A:ILE96
|
4.4
|
14.5
|
1.0
|
|
HE2
|
A:PHE114
|
4.4
|
15.3
|
1.0
|
|
HG12
|
A:VAL54
|
4.4
|
17.6
|
0.7
|
|
CB
|
A:ILE175
|
4.4
|
9.7
|
1.0
|
|
CB
|
A:VAL67
|
4.5
|
12.4
|
1.0
|
|
HAFA
|
A:4B0511
|
4.5
|
14.1
|
0.3
|
|
HG22
|
A:ILE96
|
4.5
|
13.6
|
1.0
|
|
HG12
|
A:VAL54
|
4.5
|
16.6
|
0.3
|
|
HG22
|
A:VAL67
|
4.6
|
16.4
|
1.0
|
|
CD1
|
A:PHE114
|
4.6
|
11.4
|
1.0
|
|
CAP
|
A:4B0511
|
4.6
|
14.5
|
0.2
|
|
HD13
|
A:ILE96
|
4.6
|
14.5
|
1.0
|
|
HG13
|
A:ILE96
|
4.7
|
13.1
|
1.0
|
|
CAM
|
A:4B0511
|
4.7
|
19.0
|
0.3
|
|
CD1
|
A:ILE96
|
4.7
|
12.1
|
1.0
|
|
CD1
|
A:ILE175
|
4.7
|
11.4
|
1.0
|
|
HG13
|
A:VAL67
|
4.8
|
17.6
|
1.0
|
|
HE1
|
A:MET164
|
4.8
|
23.1
|
0.3
|
|
NAJ
|
A:4B0511
|
4.8
|
17.5
|
0.3
|
|
CZ
|
A:PHE114
|
4.8
|
13.1
|
1.0
|
|
H
|
A:ASP176
|
4.9
|
11.8
|
1.0
|
|
SD
|
A:MET164
|
4.9
|
15.3
|
0.3
|
|
HG13
|
A:VAL54
|
4.9
|
17.6
|
0.7
|
|
CAN
|
A:4B0511
|
4.9
|
16.0
|
0.2
|
|
Bromine binding site 8 out
of 8 in 7at9
Go back to
Bromine Binding Sites List in 7at9
Bromine binding site 8 out
of 8 in the Structure of Protein Kinase CK2 Catalytic Subunit (CSNK2A2 Gene Product) in Complex with the Atp-Competitive Inhibitor MB002 and the Alphad-Pocket Ligand 3,4-Dichlorophenethylamine
 Mono view
 Stereo pair view
|
|
A full contact list of Bromine with other atoms in the Br binding
site number 8 of Structure of Protein Kinase CK2 Catalytic Subunit (CSNK2A2 Gene Product) in Complex with the Atp-Competitive Inhibitor MB002 and the Alphad-Pocket Ligand 3,4-Dichlorophenethylamine within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Br511
b:17.5
occ:0.17
|
BRAE
|
A:4B0511
|
0.0
|
17.5
|
0.2
|
|
BRAD
|
A:4B0511
|
0.5
|
33.9
|
0.3
|
|
CL
|
A:42J512
|
1.9
|
22.6
|
0.5
|
|
CAN
|
A:4B0511
|
1.9
|
16.0
|
0.2
|
|
CAM
|
A:4B0511
|
2.2
|
19.0
|
0.3
|
|
HAHA
|
A:4B0511
|
2.7
|
15.8
|
0.2
|
|
CAP
|
A:4B0511
|
2.9
|
14.5
|
0.2
|
|
CAL
|
A:4B0511
|
2.9
|
20.1
|
0.2
|
|
HD13
|
A:LEU46
|
2.9
|
21.8
|
1.0
|
|
O
|
A:HOH899
|
2.9
|
45.0
|
1.0
|
|
CAK
|
A:4B0511
|
3.0
|
14.3
|
0.3
|
|
BRAB
|
A:4B0511
|
3.1
|
12.9
|
0.3
|
|
C5
|
A:42J512
|
3.2
|
19.9
|
0.5
|
|
CL1
|
A:42J512
|
3.2
|
25.8
|
0.5
|
|
HAGA
|
A:4B0511
|
3.2
|
15.2
|
0.2
|
|
CAO
|
A:4B0511
|
3.3
|
13.8
|
0.3
|
|
BRAC
|
A:4B0511
|
3.3
|
27.6
|
0.2
|
|
CAH
|
A:4B0511
|
3.4
|
13.1
|
0.2
|
|
NAQ
|
A:4B0511
|
3.4
|
14.1
|
0.2
|
|
O
|
A:HOH837
|
3.5
|
32.5
|
1.0
|
|
HB3
|
A:LEU46
|
3.6
|
19.1
|
1.0
|
|
C6
|
A:42J512
|
3.6
|
20.1
|
0.5
|
|
NAI
|
A:4B0511
|
3.7
|
16.1
|
0.3
|
|
HB2
|
A:ASN119
|
3.7
|
22.5
|
1.0
|
|
CAG
|
A:4B0511
|
3.8
|
12.6
|
0.2
|
|
HB3
|
A:ASN119
|
3.8
|
22.5
|
1.0
|
|
CD1
|
A:LEU46
|
3.9
|
18.2
|
1.0
|
|
HD21
|
A:LEU46
|
3.9
|
21.8
|
1.0
|
|
SD
|
A:MET164
|
4.0
|
15.3
|
0.7
|
|
HAH
|
A:4B0511
|
4.2
|
15.8
|
0.2
|
|
CAO
|
A:4B0511
|
4.2
|
13.7
|
0.2
|
|
CB
|
A:ASN119
|
4.2
|
18.7
|
1.0
|
|
HD22
|
A:ASN119
|
4.2
|
26.8
|
1.0
|
|
CAK
|
A:4B0511
|
4.3
|
17.4
|
0.2
|
|
CAL
|
A:4B0511
|
4.3
|
12.9
|
0.3
|
|
HAG
|
A:4B0511
|
4.3
|
15.2
|
0.2
|
|
HD11
|
A:LEU46
|
4.3
|
21.8
|
1.0
|
|
HD12
|
A:LEU46
|
4.4
|
21.8
|
1.0
|
|
C4
|
A:42J512
|
4.4
|
19.7
|
0.5
|
|
CB
|
A:LEU46
|
4.4
|
16.0
|
1.0
|
|
H1
|
A:42J512
|
4.5
|
23.6
|
0.5
|
|
CAP
|
A:4B0511
|
4.5
|
11.7
|
0.3
|
|
CG
|
A:LEU46
|
4.5
|
15.6
|
1.0
|
|
O
|
A:HOH802
|
4.6
|
42.4
|
1.0
|
|
CD2
|
A:LEU46
|
4.6
|
18.1
|
1.0
|
|
ND2
|
A:ASN119
|
4.7
|
22.3
|
1.0
|
|
HB2
|
A:LEU46
|
4.7
|
19.1
|
1.0
|
|
CAM
|
A:4B0511
|
4.7
|
12.2
|
0.2
|
|
NAJ
|
A:4B0511
|
4.8
|
13.6
|
0.2
|
|
H
|
A:ASN119
|
4.8
|
19.3
|
1.0
|
|
SD
|
A:MET164
|
4.8
|
15.3
|
0.3
|
|
O
|
A:HOH961
|
4.8
|
40.2
|
1.0
|
|
CG
|
A:ASN119
|
4.9
|
19.7
|
1.0
|
|
HAF
|
A:4B0511
|
4.9
|
15.2
|
0.2
|
|
CAN
|
A:4B0511
|
5.0
|
11.3
|
0.3
|
|
CAF
|
A:4B0511
|
5.0
|
12.7
|
0.2
|
|
C7
|
A:42J512
|
5.0
|
17.6
|
0.5
|
|
HD22
|
A:LEU46
|
5.0
|
21.8
|
1.0
|
|
Reference:
D.Lindenblatt,
V.Applegate,
A.Nickelsen,
M.Klussmann,
I.Neundorf,
C.Gotz,
J.Jose,
K.Niefind.
Molecular Plasticity of Crystalline CK2 Alpha ' Leads to KN2, A Bivalent Inhibitor of Protein Kinase CK2 with Extraordinary Selectivity J.Med.Chem. 2021.
ISSN: ISSN 0022-2623
DOI: 10.1021/ACS.JMEDCHEM.1C00063
Page generated: Thu Jul 11 03:31:29 2024
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