Fluorine in PDB 6ehu: The Crystal Structure of CK2ALPHA in Complex with Compound 32
Enzymatic activity of The Crystal Structure of CK2ALPHA in Complex with Compound 32
All present enzymatic activity of The Crystal Structure of CK2ALPHA in Complex with Compound 32:
2.7.11.1;
Protein crystallography data
The structure of The Crystal Structure of CK2ALPHA in Complex with Compound 32, PDB code: 6ehu
was solved by
P.Brear,
C.De Fusco,
J.Iegre,
M.Yoshida,
S.Mitchell,
M.Rossmann,
L.Carro,
H.Sore,
M.Hyvonen,
D.Spring,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
56.38 /
1.95
|
Space group
|
P 1 21 1
|
Cell size a, b, c (Å), α, β, γ (°)
|
71.810,
46.480,
101.350,
90.00,
94.47,
90.00
|
R / Rfree (%)
|
18.9 /
21.8
|
Fluorine Binding Sites:
Pages:
>>> Page 1 <<<
Page 2, Binding sites: 11 -
18;
Binding sites:
The binding sites of Fluorine atom in the The Crystal Structure of CK2ALPHA in Complex with Compound 32
(pdb code 6ehu). This binding sites where shown within
5.0 Angstroms radius around Fluorine atom.
In total 18 binding sites of Fluorine where determined in the
The Crystal Structure of CK2ALPHA in Complex with Compound 32, PDB code: 6ehu:
Jump to Fluorine binding site number:
1;
2;
3;
4;
5;
6;
7;
8;
9;
10;
Fluorine binding site 1 out
of 18 in 6ehu
Go back to
Fluorine Binding Sites List in 6ehu
Fluorine binding site 1 out
of 18 in the The Crystal Structure of CK2ALPHA in Complex with Compound 32
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 1 of The Crystal Structure of CK2ALPHA in Complex with Compound 32 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F401
b:47.8
occ:1.00
|
F2
|
A:B5E401
|
0.0
|
47.8
|
1.0
|
C24
|
A:B5E401
|
1.3
|
45.7
|
1.0
|
F1
|
A:B5E401
|
2.1
|
46.2
|
1.0
|
F
|
A:B5E401
|
2.2
|
48.9
|
1.0
|
C23
|
A:B5E401
|
2.4
|
37.6
|
1.0
|
C8
|
A:B5E401
|
3.0
|
35.6
|
1.0
|
C7
|
A:B5E401
|
3.1
|
37.3
|
1.0
|
C2
|
A:B5E401
|
3.4
|
40.2
|
1.0
|
C22
|
A:B5E401
|
3.4
|
38.1
|
1.0
|
C1
|
A:B5E401
|
3.4
|
41.7
|
1.0
|
C6
|
A:B5E401
|
3.9
|
38.0
|
1.0
|
C9
|
A:B5E401
|
4.3
|
39.6
|
1.0
|
C3
|
A:B5E401
|
4.3
|
40.8
|
1.0
|
C11
|
A:B5E401
|
4.6
|
41.2
|
1.0
|
C5
|
A:B5E401
|
4.7
|
40.3
|
1.0
|
C4
|
A:B5E401
|
4.9
|
40.5
|
1.0
|
C
|
A:B5E401
|
4.9
|
45.4
|
1.0
|
C10
|
A:B5E401
|
4.9
|
41.2
|
1.0
|
|
Fluorine binding site 2 out
of 18 in 6ehu
Go back to
Fluorine Binding Sites List in 6ehu
Fluorine binding site 2 out
of 18 in the The Crystal Structure of CK2ALPHA in Complex with Compound 32
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 2 of The Crystal Structure of CK2ALPHA in Complex with Compound 32 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F401
b:48.9
occ:1.00
|
F
|
A:B5E401
|
0.0
|
48.9
|
1.0
|
C24
|
A:B5E401
|
1.3
|
45.7
|
1.0
|
F1
|
A:B5E401
|
2.1
|
46.2
|
1.0
|
F2
|
A:B5E401
|
2.2
|
47.8
|
1.0
|
C23
|
A:B5E401
|
2.4
|
37.6
|
1.0
|
C22
|
A:B5E401
|
2.7
|
38.1
|
1.0
|
C8
|
A:B5E401
|
3.7
|
35.6
|
1.0
|
C11
|
A:B5E401
|
4.1
|
41.2
|
1.0
|
CD
|
A:PRO267
|
4.1
|
48.6
|
1.0
|
C7
|
A:B5E401
|
4.4
|
37.3
|
1.0
|
OD2
|
A:ASP266
|
4.5
|
48.5
|
1.0
|
C9
|
A:B5E401
|
4.8
|
39.6
|
1.0
|
C6
|
A:B5E401
|
4.8
|
38.0
|
1.0
|
CG
|
A:PRO267
|
4.9
|
53.9
|
1.0
|
CA
|
A:ASP266
|
4.9
|
36.5
|
1.0
|
C10
|
A:B5E401
|
4.9
|
41.2
|
1.0
|
|
Fluorine binding site 3 out
of 18 in 6ehu
Go back to
Fluorine Binding Sites List in 6ehu
Fluorine binding site 3 out
of 18 in the The Crystal Structure of CK2ALPHA in Complex with Compound 32
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 3 of The Crystal Structure of CK2ALPHA in Complex with Compound 32 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F401
b:46.2
occ:1.00
|
F1
|
A:B5E401
|
0.0
|
46.2
|
1.0
|
C24
|
A:B5E401
|
1.3
|
45.7
|
1.0
|
F2
|
A:B5E401
|
2.1
|
47.8
|
1.0
|
F
|
A:B5E401
|
2.1
|
48.9
|
1.0
|
C23
|
A:B5E401
|
2.4
|
37.6
|
1.0
|
CD
|
A:PRO267
|
2.9
|
48.6
|
1.0
|
C8
|
A:B5E401
|
3.0
|
35.6
|
1.0
|
C7
|
A:B5E401
|
3.0
|
37.3
|
1.0
|
C6
|
A:B5E401
|
3.0
|
38.0
|
1.0
|
CG
|
A:PRO267
|
3.2
|
53.9
|
1.0
|
C22
|
A:B5E401
|
3.5
|
38.1
|
1.0
|
C5
|
A:B5E401
|
3.9
|
40.3
|
1.0
|
C2
|
A:B5E401
|
3.9
|
40.2
|
1.0
|
N
|
A:PRO267
|
4.1
|
46.4
|
1.0
|
C9
|
A:B5E401
|
4.3
|
39.6
|
1.0
|
CA
|
A:ASP266
|
4.4
|
36.5
|
1.0
|
O
|
A:LEU265
|
4.6
|
36.1
|
1.0
|
C4
|
A:B5E401
|
4.6
|
40.5
|
1.0
|
C3
|
A:B5E401
|
4.6
|
40.8
|
1.0
|
C1
|
A:B5E401
|
4.7
|
41.7
|
1.0
|
CB
|
A:PRO267
|
4.7
|
48.6
|
1.0
|
C11
|
A:B5E401
|
4.7
|
41.2
|
1.0
|
C
|
A:ASP266
|
4.8
|
47.1
|
1.0
|
|
Fluorine binding site 4 out
of 18 in 6ehu
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Fluorine Binding Sites List in 6ehu
Fluorine binding site 4 out
of 18 in the The Crystal Structure of CK2ALPHA in Complex with Compound 32
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 4 of The Crystal Structure of CK2ALPHA in Complex with Compound 32 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F402
b:41.1
occ:1.00
|
F2
|
A:B5E402
|
0.0
|
41.1
|
1.0
|
C24
|
A:B5E402
|
1.3
|
38.4
|
1.0
|
F
|
A:B5E402
|
2.1
|
40.7
|
1.0
|
F1
|
A:B5E402
|
2.2
|
36.3
|
1.0
|
C23
|
A:B5E402
|
2.4
|
35.8
|
1.0
|
C8
|
A:B5E402
|
3.1
|
37.2
|
1.0
|
SD
|
A:MET225
|
3.1
|
46.1
|
0.5
|
C7
|
A:B5E402
|
3.3
|
37.0
|
1.0
|
C6
|
A:B5E402
|
3.3
|
37.8
|
1.0
|
C22
|
A:B5E402
|
3.4
|
33.9
|
1.0
|
CE
|
A:MET225
|
3.5
|
19.5
|
0.5
|
CD1
|
A:ILE164
|
3.5
|
29.0
|
1.0
|
CE
|
A:MET225
|
3.8
|
42.4
|
0.5
|
CD1
|
A:LEU128
|
4.0
|
33.3
|
1.0
|
SD
|
A:MET225
|
4.2
|
22.9
|
0.5
|
C2
|
A:B5E402
|
4.2
|
38.2
|
1.0
|
C5
|
A:B5E402
|
4.3
|
36.7
|
1.0
|
C9
|
A:B5E402
|
4.4
|
37.8
|
1.0
|
CG
|
A:MET225
|
4.4
|
40.4
|
0.5
|
CE
|
A:MET221
|
4.5
|
32.7
|
1.0
|
C11
|
A:B5E402
|
4.6
|
34.4
|
1.0
|
CG
|
A:MET225
|
4.6
|
21.3
|
0.5
|
C1
|
A:B5E402
|
4.9
|
36.9
|
1.0
|
CG1
|
A:ILE164
|
5.0
|
29.6
|
1.0
|
C3
|
A:B5E402
|
5.0
|
39.1
|
1.0
|
C10
|
A:B5E402
|
5.0
|
37.1
|
1.0
|
C4
|
A:B5E402
|
5.0
|
37.4
|
1.0
|
|
Fluorine binding site 5 out
of 18 in 6ehu
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Fluorine Binding Sites List in 6ehu
Fluorine binding site 5 out
of 18 in the The Crystal Structure of CK2ALPHA in Complex with Compound 32
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 5 of The Crystal Structure of CK2ALPHA in Complex with Compound 32 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F402
b:40.7
occ:1.00
|
F
|
A:B5E402
|
0.0
|
40.7
|
1.0
|
C24
|
A:B5E402
|
1.3
|
38.4
|
1.0
|
F2
|
A:B5E402
|
2.1
|
41.1
|
1.0
|
F1
|
A:B5E402
|
2.1
|
36.3
|
1.0
|
C23
|
A:B5E402
|
2.4
|
35.8
|
1.0
|
C22
|
A:B5E402
|
2.7
|
33.9
|
1.0
|
CE
|
A:MET221
|
3.3
|
32.7
|
1.0
|
C8
|
A:B5E402
|
3.7
|
37.2
|
1.0
|
CD1
|
A:ILE164
|
3.7
|
29.0
|
1.0
|
CG1
|
A:VAL162
|
3.9
|
27.8
|
1.0
|
C11
|
A:B5E402
|
4.1
|
34.4
|
1.0
|
CB
|
A:VAL162
|
4.1
|
27.9
|
1.0
|
CA
|
A:PRO159
|
4.3
|
22.9
|
1.0
|
C7
|
A:B5E402
|
4.4
|
37.0
|
1.0
|
CB
|
A:PRO159
|
4.5
|
24.4
|
1.0
|
SD
|
A:MET225
|
4.5
|
46.1
|
0.5
|
O
|
A:PRO159
|
4.6
|
25.2
|
1.0
|
CE
|
A:MET225
|
4.6
|
42.4
|
0.5
|
CE
|
A:MET225
|
4.7
|
19.5
|
0.5
|
CG1
|
A:ILE164
|
4.7
|
29.6
|
1.0
|
C9
|
A:B5E402
|
4.8
|
37.8
|
1.0
|
O
|
A:VAL162
|
4.8
|
30.4
|
1.0
|
SD
|
A:MET221
|
4.8
|
35.9
|
1.0
|
SD
|
A:MET225
|
4.8
|
22.9
|
0.5
|
CG2
|
A:VAL162
|
4.9
|
27.1
|
1.0
|
C10
|
A:B5E402
|
4.9
|
37.1
|
1.0
|
CD1
|
A:ILE140
|
5.0
|
30.7
|
1.0
|
C12
|
A:B5E402
|
5.0
|
32.9
|
1.0
|
C
|
A:PRO159
|
5.0
|
23.5
|
1.0
|
C6
|
A:B5E402
|
5.0
|
37.8
|
1.0
|
|
Fluorine binding site 6 out
of 18 in 6ehu
Go back to
Fluorine Binding Sites List in 6ehu
Fluorine binding site 6 out
of 18 in the The Crystal Structure of CK2ALPHA in Complex with Compound 32
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 6 of The Crystal Structure of CK2ALPHA in Complex with Compound 32 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F402
b:36.3
occ:1.00
|
F1
|
A:B5E402
|
0.0
|
36.3
|
1.0
|
C24
|
A:B5E402
|
1.3
|
38.4
|
1.0
|
F
|
A:B5E402
|
2.1
|
40.7
|
1.0
|
F2
|
A:B5E402
|
2.2
|
41.1
|
1.0
|
C23
|
A:B5E402
|
2.4
|
35.8
|
1.0
|
C8
|
A:B5E402
|
3.0
|
37.2
|
1.0
|
C7
|
A:B5E402
|
3.1
|
37.0
|
1.0
|
SD
|
A:MET225
|
3.2
|
46.1
|
0.5
|
C2
|
A:B5E402
|
3.3
|
38.2
|
1.0
|
CE
|
A:MET221
|
3.3
|
32.7
|
1.0
|
C1
|
A:B5E402
|
3.4
|
36.9
|
1.0
|
SD
|
A:MET225
|
3.5
|
22.9
|
0.5
|
C22
|
A:B5E402
|
3.5
|
33.9
|
1.0
|
CG
|
A:MET225
|
3.6
|
40.4
|
0.5
|
CE
|
A:MET225
|
3.7
|
42.4
|
0.5
|
CG
|
A:MET225
|
3.7
|
21.3
|
0.5
|
CE
|
A:MET225
|
3.8
|
19.5
|
0.5
|
C6
|
A:B5E402
|
3.8
|
37.8
|
1.0
|
CB
|
A:PRO159
|
3.9
|
24.4
|
1.0
|
CG
|
A:PRO159
|
4.1
|
29.3
|
1.0
|
C3
|
A:B5E402
|
4.2
|
39.1
|
1.0
|
C9
|
A:B5E402
|
4.3
|
37.8
|
1.0
|
CA
|
A:PRO159
|
4.4
|
22.9
|
1.0
|
C
|
A:B5E402
|
4.5
|
38.1
|
1.0
|
C5
|
A:B5E402
|
4.6
|
36.7
|
1.0
|
C11
|
A:B5E402
|
4.7
|
34.4
|
1.0
|
C4
|
A:B5E402
|
4.8
|
37.4
|
1.0
|
SD
|
A:MET221
|
4.8
|
35.9
|
1.0
|
CG
|
A:MET221
|
4.9
|
33.0
|
1.0
|
C10
|
A:B5E402
|
4.9
|
37.1
|
1.0
|
|
Fluorine binding site 7 out
of 18 in 6ehu
Go back to
Fluorine Binding Sites List in 6ehu
Fluorine binding site 7 out
of 18 in the The Crystal Structure of CK2ALPHA in Complex with Compound 32
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 7 of The Crystal Structure of CK2ALPHA in Complex with Compound 32 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F403
b:36.5
occ:1.00
|
F2
|
A:B5E403
|
0.0
|
36.5
|
1.0
|
C24
|
A:B5E403
|
1.3
|
35.4
|
1.0
|
F1
|
A:B5E403
|
2.1
|
37.9
|
1.0
|
F
|
A:B5E403
|
2.1
|
37.7
|
1.0
|
C23
|
A:B5E403
|
2.4
|
34.7
|
1.0
|
C8
|
A:B5E403
|
3.0
|
34.7
|
1.0
|
C7
|
A:B5E403
|
3.0
|
34.8
|
1.0
|
C2
|
A:B5E403
|
3.2
|
34.3
|
1.0
|
C1
|
A:B5E403
|
3.4
|
35.6
|
1.0
|
C22
|
A:B5E403
|
3.5
|
34.0
|
1.0
|
CD2
|
A:LEU41
|
3.6
|
35.6
|
1.0
|
C6
|
A:B5E403
|
3.7
|
35.0
|
1.0
|
CG
|
A:LEU41
|
3.8
|
38.2
|
1.0
|
CG1
|
A:VAL67
|
3.8
|
28.7
|
1.0
|
CD1
|
A:LEU41
|
3.9
|
38.9
|
1.0
|
C3
|
A:B5E403
|
4.1
|
36.1
|
1.0
|
CD1
|
A:ILE69
|
4.3
|
35.1
|
1.0
|
C9
|
A:B5E403
|
4.3
|
34.3
|
1.0
|
C5
|
A:B5E403
|
4.5
|
34.0
|
1.0
|
CG1
|
A:ILE69
|
4.6
|
32.0
|
1.0
|
C4
|
A:B5E403
|
4.6
|
35.7
|
1.0
|
C11
|
A:B5E403
|
4.7
|
40.0
|
1.0
|
C
|
A:B5E403
|
4.8
|
40.1
|
1.0
|
CB
|
A:VAL67
|
4.8
|
29.2
|
1.0
|
CG2
|
A:VAL67
|
4.9
|
29.1
|
1.0
|
C10
|
A:B5E403
|
5.0
|
37.0
|
1.0
|
|
Fluorine binding site 8 out
of 18 in 6ehu
Go back to
Fluorine Binding Sites List in 6ehu
Fluorine binding site 8 out
of 18 in the The Crystal Structure of CK2ALPHA in Complex with Compound 32
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 8 of The Crystal Structure of CK2ALPHA in Complex with Compound 32 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F403
b:37.7
occ:1.00
|
F
|
A:B5E403
|
0.0
|
37.7
|
1.0
|
C24
|
A:B5E403
|
1.3
|
35.4
|
1.0
|
F1
|
A:B5E403
|
2.1
|
37.9
|
1.0
|
F2
|
A:B5E403
|
2.1
|
36.5
|
1.0
|
C23
|
A:B5E403
|
2.4
|
34.7
|
1.0
|
C22
|
A:B5E403
|
2.7
|
34.0
|
1.0
|
CB
|
A:TYR39
|
3.4
|
31.6
|
1.0
|
CD2
|
A:LEU41
|
3.6
|
35.6
|
1.0
|
O
|
A:TYR39
|
3.6
|
40.0
|
1.0
|
C8
|
A:B5E403
|
3.7
|
34.7
|
1.0
|
CG
|
A:LEU41
|
3.9
|
38.2
|
1.0
|
C
|
A:TYR39
|
4.0
|
38.3
|
1.0
|
C11
|
A:B5E403
|
4.1
|
40.0
|
1.0
|
CA
|
A:TYR39
|
4.3
|
32.0
|
1.0
|
O
|
A:GLN36
|
4.3
|
36.6
|
1.0
|
CG2
|
A:VAL67
|
4.4
|
29.1
|
1.0
|
C7
|
A:B5E403
|
4.4
|
34.8
|
1.0
|
CG
|
A:TYR39
|
4.4
|
32.0
|
1.0
|
CG1
|
A:VAL67
|
4.4
|
28.7
|
1.0
|
CD1
|
A:LEU41
|
4.7
|
38.9
|
1.0
|
N
|
A:GLN40
|
4.7
|
35.1
|
1.0
|
N
|
A:LEU41
|
4.7
|
36.9
|
1.0
|
CD2
|
A:TYR39
|
4.8
|
31.9
|
1.0
|
C9
|
A:B5E403
|
4.8
|
34.3
|
1.0
|
CB
|
A:VAL67
|
4.9
|
29.2
|
1.0
|
O
|
A:HOH572
|
4.9
|
48.1
|
1.0
|
C6
|
A:B5E403
|
4.9
|
35.0
|
1.0
|
C10
|
A:B5E403
|
5.0
|
37.0
|
1.0
|
|
Fluorine binding site 9 out
of 18 in 6ehu
Go back to
Fluorine Binding Sites List in 6ehu
Fluorine binding site 9 out
of 18 in the The Crystal Structure of CK2ALPHA in Complex with Compound 32
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 9 of The Crystal Structure of CK2ALPHA in Complex with Compound 32 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F403
b:37.9
occ:1.00
|
F1
|
A:B5E403
|
0.0
|
37.9
|
1.0
|
C24
|
A:B5E403
|
1.3
|
35.4
|
1.0
|
F2
|
A:B5E403
|
2.1
|
36.5
|
1.0
|
F
|
A:B5E403
|
2.1
|
37.7
|
1.0
|
C23
|
A:B5E403
|
2.3
|
34.7
|
1.0
|
C8
|
A:B5E403
|
3.0
|
34.7
|
1.0
|
C6
|
A:B5E403
|
3.2
|
35.0
|
1.0
|
C7
|
A:B5E403
|
3.2
|
34.8
|
1.0
|
C22
|
A:B5E403
|
3.4
|
34.0
|
1.0
|
CG2
|
A:VAL101
|
3.5
|
33.5
|
1.0
|
CG1
|
A:VAL67
|
4.0
|
28.7
|
1.0
|
C5
|
A:B5E403
|
4.1
|
34.0
|
1.0
|
C2
|
A:B5E403
|
4.1
|
34.3
|
1.0
|
C9
|
A:B5E403
|
4.3
|
34.3
|
1.0
|
CB
|
A:TYR39
|
4.4
|
31.6
|
1.0
|
O
|
A:GLN36
|
4.4
|
36.6
|
1.0
|
C11
|
A:B5E403
|
4.6
|
40.0
|
1.0
|
CB
|
A:GLN36
|
4.6
|
31.0
|
1.0
|
CG2
|
A:VAL67
|
4.6
|
29.1
|
1.0
|
CD2
|
A:TYR39
|
4.7
|
31.9
|
1.0
|
CB
|
A:ALA110
|
4.7
|
27.1
|
1.0
|
CB
|
A:VAL101
|
4.7
|
34.1
|
1.0
|
CA
|
A:GLN36
|
4.8
|
30.6
|
1.0
|
C4
|
A:B5E403
|
4.8
|
35.7
|
1.0
|
C3
|
A:B5E403
|
4.8
|
36.1
|
1.0
|
C1
|
A:B5E403
|
4.8
|
35.6
|
1.0
|
CG
|
A:TYR39
|
4.9
|
32.0
|
1.0
|
CB
|
A:VAL67
|
4.9
|
29.2
|
1.0
|
C10
|
A:B5E403
|
4.9
|
37.0
|
1.0
|
CD2
|
A:LEU41
|
5.0
|
35.6
|
1.0
|
|
Fluorine binding site 10 out
of 18 in 6ehu
Go back to
Fluorine Binding Sites List in 6ehu
Fluorine binding site 10 out
of 18 in the The Crystal Structure of CK2ALPHA in Complex with Compound 32
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 10 of The Crystal Structure of CK2ALPHA in Complex with Compound 32 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F401
b:49.3
occ:1.00
|
F2
|
B:B5E401
|
0.0
|
49.3
|
1.0
|
C24
|
B:B5E401
|
1.3
|
48.2
|
1.0
|
F
|
B:B5E401
|
2.1
|
51.0
|
1.0
|
F1
|
B:B5E401
|
2.1
|
50.6
|
1.0
|
C23
|
B:B5E401
|
2.4
|
43.3
|
1.0
|
C8
|
B:B5E401
|
3.0
|
43.9
|
1.0
|
C7
|
B:B5E401
|
3.2
|
47.2
|
1.0
|
C1
|
B:B5E401
|
3.2
|
50.0
|
1.0
|
C2
|
B:B5E401
|
3.2
|
49.2
|
1.0
|
C22
|
B:B5E401
|
3.4
|
38.6
|
1.0
|
C6
|
B:B5E401
|
4.1
|
48.1
|
1.0
|
C3
|
B:B5E401
|
4.1
|
48.8
|
1.0
|
C9
|
B:B5E401
|
4.3
|
42.9
|
1.0
|
C
|
B:B5E401
|
4.5
|
51.8
|
1.0
|
C11
|
B:B5E401
|
4.6
|
38.5
|
1.0
|
C5
|
B:B5E401
|
4.8
|
46.9
|
1.0
|
C4
|
B:B5E401
|
4.9
|
47.0
|
1.0
|
C10
|
B:B5E401
|
4.9
|
41.2
|
1.0
|
|
Reference:
J.Iegre,
P.Brear,
C.De Fusco,
M.Yoshida,
S.L.Mitchell,
M.Rossmann,
L.Carro,
H.F.Sore,
M.Hyvonen,
D.R.Spring.
Second-Generation CK2 Alpha Inhibitors Targeting the Alpha D Pocket. Chem Sci V. 9 3041 2018.
ISSN: ISSN 2041-6520
PubMed: 29732088
DOI: 10.1039/C7SC05122K
Page generated: Thu Aug 1 19:34:12 2024
|