Fluorine in PDB 7df6: Mouse Galectin-3 Crd in Complex with Novel Tetrahydropyran-Based Thiodisaccharide Mimic Inhibitor
Protein crystallography data
The structure of Mouse Galectin-3 Crd in Complex with Novel Tetrahydropyran-Based Thiodisaccharide Mimic Inhibitor, PDB code: 7df6
was solved by
K.Ghosh,
A.Kumar,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
|
Resolution Low / High (Å)
|
22.65 /
1.80
|
|
Space group
|
P 21 21 21
|
|
Cell size a, b, c (Å), α, β, γ (°)
|
36.14,
58.14,
130.06,
90,
90,
90
|
|
R / Rfree (%)
|
19 /
25.5
|
Fluorine Binding Sites:
The binding sites of Fluorine atom in the Mouse Galectin-3 Crd in Complex with Novel Tetrahydropyran-Based Thiodisaccharide Mimic Inhibitor
(pdb code 7df6). This binding sites where shown within
5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the
Mouse Galectin-3 Crd in Complex with Novel Tetrahydropyran-Based Thiodisaccharide Mimic Inhibitor, PDB code: 7df6:
Jump to Fluorine binding site number:
1;
2;
3;
4;
5;
6;
Fluorine binding site 1 out
of 6 in 7df6
Go back to
Fluorine Binding Sites List in 7df6
Fluorine binding site 1 out
of 6 in the Mouse Galectin-3 Crd in Complex with Novel Tetrahydropyran-Based Thiodisaccharide Mimic Inhibitor
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 1 of Mouse Galectin-3 Crd in Complex with Novel Tetrahydropyran-Based Thiodisaccharide Mimic Inhibitor within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F301
b:24.8
occ:1.00
|
F2
|
A:H5O301
|
0.0
|
24.8
|
1.0
|
|
C13
|
A:H5O301
|
1.3
|
21.3
|
1.0
|
|
C12
|
A:H5O301
|
2.3
|
23.9
|
1.0
|
|
C14
|
A:H5O301
|
2.4
|
15.4
|
1.0
|
|
F1
|
A:H5O301
|
2.5
|
43.4
|
1.0
|
|
H17
|
A:H5O301
|
2.7
|
14.7
|
1.0
|
|
HD3
|
A:ARG158
|
2.8
|
19.7
|
1.0
|
|
HG3
|
A:ARG158
|
2.8
|
15.3
|
1.0
|
|
NE
|
A:ARG158
|
3.1
|
21.9
|
1.0
|
|
HE
|
A:ARG158
|
3.2
|
22.4
|
1.0
|
|
H10
|
B:H5O301
|
3.2
|
15.9
|
1.0
|
|
CD
|
A:ARG158
|
3.2
|
19.7
|
1.0
|
|
H8
|
B:H5O301
|
3.3
|
16.2
|
1.0
|
|
CG
|
A:ARG158
|
3.4
|
14.9
|
1.0
|
|
C11
|
A:H5O301
|
3.5
|
24.2
|
1.0
|
|
H17
|
B:H5O301
|
3.5
|
17.1
|
1.0
|
|
C9
|
A:H5O301
|
3.5
|
11.6
|
1.0
|
|
CZ
|
A:ARG158
|
3.6
|
26.5
|
1.0
|
|
HG2
|
A:ARG158
|
3.7
|
15.5
|
1.0
|
|
C
|
B:H5O301
|
3.8
|
16.2
|
1.0
|
|
C10
|
A:H5O301
|
3.9
|
15.0
|
1.0
|
|
C14
|
B:H5O301
|
4.0
|
18.4
|
1.0
|
|
HG22
|
A:VAL160
|
4.0
|
13.7
|
1.0
|
|
HG23
|
A:VAL160
|
4.0
|
13.2
|
1.0
|
|
NH2
|
A:ARG158
|
4.1
|
28.4
|
1.0
|
|
HH21
|
A:ARG158
|
4.1
|
26.9
|
1.0
|
|
NH1
|
A:ARG158
|
4.2
|
29.9
|
1.0
|
|
HD2
|
A:ARG158
|
4.2
|
18.5
|
1.0
|
|
HH11
|
A:ARG158
|
4.2
|
28.1
|
1.0
|
|
H9
|
B:H5O301
|
4.3
|
16.1
|
1.0
|
|
C9
|
B:H5O301
|
4.4
|
13.0
|
1.0
|
|
HA2
|
A:GLY252
|
4.5
|
10.4
|
1.0
|
|
C8
|
B:H5O301
|
4.5
|
13.2
|
1.0
|
|
H15
|
B:H5O301
|
4.5
|
11.1
|
1.0
|
|
CG2
|
A:VAL160
|
4.5
|
14.2
|
1.0
|
|
C7
|
B:H5O301
|
4.5
|
11.2
|
1.0
|
|
F
|
A:H5O301
|
4.6
|
31.9
|
1.0
|
|
O
|
A:HOH473
|
4.6
|
13.7
|
1.0
|
|
C13
|
B:H5O301
|
4.7
|
22.7
|
1.0
|
|
HH22
|
A:ARG158
|
4.7
|
27.6
|
1.0
|
|
HH12
|
A:ARG158
|
4.8
|
29.6
|
1.0
|
|
CB
|
A:ARG158
|
4.8
|
13.2
|
1.0
|
|
C8
|
A:H5O301
|
4.8
|
15.6
|
1.0
|
|
O
|
B:H5O301
|
4.8
|
15.3
|
1.0
|
|
HB3
|
A:ARG158
|
4.9
|
13.0
|
1.0
|
|
F2
|
B:H5O301
|
4.9
|
25.8
|
1.0
|
|
Fluorine binding site 2 out
of 6 in 7df6
Go back to
Fluorine Binding Sites List in 7df6
Fluorine binding site 2 out
of 6 in the Mouse Galectin-3 Crd in Complex with Novel Tetrahydropyran-Based Thiodisaccharide Mimic Inhibitor
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 2 of Mouse Galectin-3 Crd in Complex with Novel Tetrahydropyran-Based Thiodisaccharide Mimic Inhibitor within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F301
b:43.4
occ:1.00
|
F1
|
A:H5O301
|
0.0
|
43.4
|
1.0
|
|
C12
|
A:H5O301
|
1.2
|
23.9
|
1.0
|
|
C11
|
A:H5O301
|
2.2
|
24.2
|
1.0
|
|
C13
|
A:H5O301
|
2.2
|
21.3
|
1.0
|
|
F2
|
A:H5O301
|
2.5
|
24.8
|
1.0
|
|
F
|
A:H5O301
|
2.6
|
31.9
|
1.0
|
|
H8
|
B:H5O301
|
2.8
|
16.2
|
1.0
|
|
H10
|
B:H5O301
|
3.1
|
15.9
|
1.0
|
|
C
|
B:H5O301
|
3.3
|
16.2
|
1.0
|
|
C10
|
A:H5O301
|
3.4
|
15.0
|
1.0
|
|
HB3
|
A:SER251
|
3.5
|
15.4
|
1.0
|
|
C14
|
A:H5O301
|
3.5
|
15.4
|
1.0
|
|
O
|
B:H5O301
|
3.7
|
15.3
|
1.0
|
|
HB2
|
A:SER251
|
3.7
|
15.7
|
1.0
|
|
C8
|
B:H5O301
|
3.7
|
13.2
|
1.0
|
|
N1
|
B:H5O301
|
3.8
|
15.2
|
1.0
|
|
N2
|
B:H5O301
|
3.9
|
15.2
|
1.0
|
|
C7
|
B:H5O301
|
3.9
|
11.2
|
1.0
|
|
HA2
|
A:GLY252
|
3.9
|
10.4
|
1.0
|
|
C9
|
A:H5O301
|
3.9
|
11.6
|
1.0
|
|
N
|
B:H5O301
|
3.9
|
11.3
|
1.0
|
|
CB
|
A:SER251
|
4.0
|
15.6
|
1.0
|
|
HD3
|
A:ARG158
|
4.1
|
19.7
|
1.0
|
|
HG22
|
A:VAL160
|
4.1
|
13.7
|
1.0
|
|
H
|
A:GLY252
|
4.2
|
10.2
|
1.0
|
|
O
|
B:HOH453
|
4.3
|
17.4
|
1.0
|
|
C9
|
B:H5O301
|
4.3
|
13.0
|
1.0
|
|
O
|
A:HOH458
|
4.3
|
22.5
|
1.0
|
|
H16
|
A:H5O301
|
4.3
|
14.9
|
1.0
|
|
HG23
|
A:VAL160
|
4.3
|
13.2
|
1.0
|
|
H9
|
B:H5O301
|
4.3
|
16.1
|
1.0
|
|
N
|
A:GLY252
|
4.4
|
9.9
|
1.0
|
|
H17
|
A:H5O301
|
4.4
|
14.7
|
1.0
|
|
H17
|
B:H5O301
|
4.4
|
17.1
|
1.0
|
|
H15
|
B:H5O301
|
4.4
|
11.1
|
1.0
|
|
HG
|
A:SER251
|
4.4
|
11.8
|
0.0
|
|
CA
|
A:GLY252
|
4.6
|
10.6
|
1.0
|
|
C14
|
B:H5O301
|
4.6
|
18.4
|
1.0
|
|
C6
|
B:H5O301
|
4.6
|
10.2
|
1.0
|
|
H4
|
B:H5O301
|
4.6
|
10.5
|
1.0
|
|
C1
|
B:H5O301
|
4.6
|
11.6
|
1.0
|
|
CG2
|
A:VAL160
|
4.7
|
14.2
|
1.0
|
|
HB
|
A:VAL160
|
4.7
|
11.8
|
1.0
|
|
HG3
|
A:ARG158
|
4.7
|
15.3
|
1.0
|
|
HA3
|
A:GLY252
|
4.8
|
10.8
|
1.0
|
|
OG
|
A:SER251
|
4.8
|
20.4
|
1.0
|
|
CD
|
A:ARG158
|
4.9
|
19.7
|
1.0
|
|
HG2
|
A:ARG158
|
4.9
|
15.5
|
1.0
|
|
H
|
B:H5O301
|
4.9
|
11.6
|
1.0
|
|
C
|
A:SER251
|
4.9
|
11.8
|
1.0
|
|
Fluorine binding site 3 out
of 6 in 7df6
Go back to
Fluorine Binding Sites List in 7df6
Fluorine binding site 3 out
of 6 in the Mouse Galectin-3 Crd in Complex with Novel Tetrahydropyran-Based Thiodisaccharide Mimic Inhibitor
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 3 of Mouse Galectin-3 Crd in Complex with Novel Tetrahydropyran-Based Thiodisaccharide Mimic Inhibitor within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F301
b:31.9
occ:1.00
|
F
|
A:H5O301
|
0.0
|
31.9
|
1.0
|
|
C11
|
A:H5O301
|
1.4
|
24.2
|
1.0
|
|
C12
|
A:H5O301
|
2.3
|
23.9
|
1.0
|
|
C10
|
A:H5O301
|
2.4
|
15.0
|
1.0
|
|
F1
|
A:H5O301
|
2.6
|
43.4
|
1.0
|
|
H16
|
A:H5O301
|
2.6
|
14.9
|
1.0
|
|
HG
|
A:SER251
|
2.9
|
11.8
|
0.0
|
|
HB2
|
A:SER251
|
3.4
|
15.7
|
1.0
|
|
O
|
A:HOH442
|
3.4
|
27.3
|
1.0
|
|
N1
|
B:H5O301
|
3.5
|
15.2
|
1.0
|
|
HB3
|
A:SER251
|
3.5
|
15.4
|
1.0
|
|
O
|
B:HOH409
|
3.5
|
45.5
|
1.0
|
|
C13
|
A:H5O301
|
3.6
|
21.3
|
1.0
|
|
OG
|
A:SER251
|
3.7
|
20.4
|
1.0
|
|
C9
|
A:H5O301
|
3.7
|
11.6
|
1.0
|
|
CB
|
A:SER251
|
3.7
|
15.6
|
1.0
|
|
N2
|
B:H5O301
|
4.0
|
15.2
|
1.0
|
|
C8
|
B:H5O301
|
4.1
|
13.2
|
1.0
|
|
O
|
B:HOH453
|
4.1
|
17.4
|
1.0
|
|
C14
|
A:H5O301
|
4.1
|
15.4
|
1.0
|
|
H16
|
B:H5O301
|
4.1
|
16.6
|
1.0
|
|
HG22
|
A:VAL160
|
4.2
|
13.7
|
1.0
|
|
HB
|
A:VAL160
|
4.4
|
11.8
|
1.0
|
|
C9
|
B:H5O301
|
4.4
|
13.0
|
1.0
|
|
C10
|
B:H5O301
|
4.4
|
16.5
|
1.0
|
|
HG12
|
A:VAL160
|
4.5
|
12.8
|
1.0
|
|
F2
|
A:H5O301
|
4.6
|
24.8
|
1.0
|
|
O
|
A:HOH422
|
4.7
|
20.9
|
1.0
|
|
N
|
B:H5O301
|
4.8
|
11.3
|
1.0
|
|
CG2
|
A:VAL160
|
4.9
|
14.2
|
1.0
|
|
C8
|
A:H5O301
|
4.9
|
15.6
|
1.0
|
|
C7
|
B:H5O301
|
4.9
|
11.2
|
1.0
|
|
CB
|
A:VAL160
|
5.0
|
11.4
|
1.0
|
|
Fluorine binding site 4 out
of 6 in 7df6
Go back to
Fluorine Binding Sites List in 7df6
Fluorine binding site 4 out
of 6 in the Mouse Galectin-3 Crd in Complex with Novel Tetrahydropyran-Based Thiodisaccharide Mimic Inhibitor
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 4 of Mouse Galectin-3 Crd in Complex with Novel Tetrahydropyran-Based Thiodisaccharide Mimic Inhibitor within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F301
b:25.8
occ:1.00
|
F2
|
B:H5O301
|
0.0
|
25.8
|
1.0
|
|
C13
|
B:H5O301
|
1.3
|
22.7
|
1.0
|
|
C12
|
B:H5O301
|
2.3
|
24.9
|
1.0
|
|
C14
|
B:H5O301
|
2.3
|
18.4
|
1.0
|
|
F1
|
B:H5O301
|
2.6
|
44.2
|
1.0
|
|
H17
|
B:H5O301
|
2.6
|
17.1
|
1.0
|
|
HD3
|
B:ARG158
|
2.8
|
21.5
|
1.0
|
|
HG3
|
B:ARG158
|
2.8
|
17.2
|
1.0
|
|
H8
|
A:H5O301
|
3.0
|
16.0
|
1.0
|
|
NE
|
B:ARG158
|
3.1
|
23.6
|
1.0
|
|
CD
|
B:ARG158
|
3.2
|
20.6
|
1.0
|
|
HE
|
B:ARG158
|
3.2
|
23.5
|
1.0
|
|
CG
|
B:ARG158
|
3.4
|
17.2
|
1.0
|
|
H9
|
A:H5O301
|
3.5
|
17.3
|
1.0
|
|
C11
|
B:H5O301
|
3.5
|
25.2
|
1.0
|
|
C9
|
B:H5O301
|
3.5
|
13.0
|
1.0
|
|
CZ
|
B:ARG158
|
3.6
|
27.8
|
1.0
|
|
HG2
|
B:ARG158
|
3.6
|
17.9
|
1.0
|
|
C
|
A:H5O301
|
3.7
|
17.1
|
1.0
|
|
H17
|
A:H5O301
|
3.7
|
14.7
|
1.0
|
|
C10
|
B:H5O301
|
4.0
|
16.5
|
1.0
|
|
HG23
|
B:VAL160
|
4.0
|
12.4
|
1.0
|
|
HG22
|
B:VAL160
|
4.0
|
11.9
|
1.0
|
|
HH21
|
B:ARG158
|
4.1
|
31.4
|
1.0
|
|
NH2
|
B:ARG158
|
4.1
|
34.0
|
1.0
|
|
C14
|
A:H5O301
|
4.1
|
15.4
|
1.0
|
|
HD2
|
B:ARG158
|
4.1
|
19.2
|
1.0
|
|
NH1
|
B:ARG158
|
4.2
|
31.5
|
1.0
|
|
H10
|
A:H5O301
|
4.2
|
17.0
|
1.0
|
|
HH11
|
B:ARG158
|
4.3
|
30.4
|
1.0
|
|
CG2
|
B:VAL160
|
4.5
|
12.5
|
1.0
|
|
C8
|
A:H5O301
|
4.5
|
15.6
|
1.0
|
|
C9
|
A:H5O301
|
4.5
|
11.6
|
1.0
|
|
F
|
B:H5O301
|
4.5
|
35.7
|
1.0
|
|
HA2
|
B:GLY252
|
4.5
|
12.1
|
1.0
|
|
C7
|
A:H5O301
|
4.6
|
10.6
|
1.0
|
|
O
|
B:HOH465
|
4.6
|
20.3
|
1.0
|
|
H15
|
A:H5O301
|
4.6
|
11.4
|
1.0
|
|
C13
|
A:H5O301
|
4.7
|
21.3
|
1.0
|
|
HH22
|
B:ARG158
|
4.7
|
31.9
|
1.0
|
|
C8
|
B:H5O301
|
4.7
|
13.2
|
1.0
|
|
CB
|
B:ARG158
|
4.8
|
14.5
|
1.0
|
|
HH12
|
B:ARG158
|
4.8
|
29.7
|
1.0
|
|
O
|
A:H5O301
|
4.9
|
16.6
|
1.0
|
|
F2
|
A:H5O301
|
4.9
|
24.8
|
1.0
|
|
HB3
|
B:ARG158
|
4.9
|
14.0
|
1.0
|
|
HG21
|
B:VAL160
|
4.9
|
12.3
|
1.0
|
|
Fluorine binding site 5 out
of 6 in 7df6
Go back to
Fluorine Binding Sites List in 7df6
Fluorine binding site 5 out
of 6 in the Mouse Galectin-3 Crd in Complex with Novel Tetrahydropyran-Based Thiodisaccharide Mimic Inhibitor
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 5 of Mouse Galectin-3 Crd in Complex with Novel Tetrahydropyran-Based Thiodisaccharide Mimic Inhibitor within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F301
b:44.2
occ:1.00
|
F1
|
B:H5O301
|
0.0
|
44.2
|
1.0
|
|
C12
|
B:H5O301
|
1.3
|
24.9
|
1.0
|
|
C11
|
B:H5O301
|
2.3
|
25.2
|
1.0
|
|
C13
|
B:H5O301
|
2.3
|
22.7
|
1.0
|
|
F2
|
B:H5O301
|
2.6
|
25.8
|
1.0
|
|
F
|
B:H5O301
|
2.6
|
35.7
|
1.0
|
|
H8
|
A:H5O301
|
2.9
|
16.0
|
1.0
|
|
H9
|
A:H5O301
|
3.0
|
17.3
|
1.0
|
|
HB3
|
B:SER251
|
3.2
|
15.1
|
1.0
|
|
C
|
A:H5O301
|
3.4
|
17.1
|
1.0
|
|
HB2
|
B:SER251
|
3.5
|
15.0
|
1.0
|
|
C10
|
B:H5O301
|
3.5
|
16.5
|
1.0
|
|
C14
|
B:H5O301
|
3.6
|
18.4
|
1.0
|
|
HA2
|
B:GLY252
|
3.8
|
12.1
|
1.0
|
|
N1
|
A:H5O301
|
3.8
|
19.7
|
1.0
|
|
CB
|
B:SER251
|
3.8
|
14.9
|
1.0
|
|
O
|
A:H5O301
|
3.9
|
16.6
|
1.0
|
|
N2
|
A:H5O301
|
3.9
|
19.1
|
1.0
|
|
HD3
|
B:ARG158
|
3.9
|
21.5
|
1.0
|
|
H
|
B:GLY252
|
4.0
|
11.1
|
1.0
|
|
HG22
|
B:VAL160
|
4.0
|
11.9
|
1.0
|
|
C8
|
A:H5O301
|
4.0
|
15.6
|
1.0
|
|
HG23
|
B:VAL160
|
4.0
|
12.4
|
1.0
|
|
C9
|
B:H5O301
|
4.0
|
13.0
|
1.0
|
|
N
|
A:H5O301
|
4.1
|
13.3
|
1.0
|
|
N
|
B:GLY252
|
4.2
|
11.5
|
1.0
|
|
C7
|
A:H5O301
|
4.2
|
10.6
|
1.0
|
|
O
|
B:HOH442
|
4.3
|
25.0
|
1.0
|
|
O
|
A:HOH443
|
4.3
|
16.4
|
1.0
|
|
HG
|
B:SER251
|
4.3
|
11.8
|
0.0
|
|
H10
|
A:H5O301
|
4.4
|
17.0
|
1.0
|
|
CA
|
B:GLY252
|
4.4
|
11.9
|
1.0
|
|
H16
|
B:H5O301
|
4.4
|
16.6
|
1.0
|
|
HB
|
B:VAL160
|
4.4
|
11.4
|
1.0
|
|
CG2
|
B:VAL160
|
4.4
|
12.5
|
1.0
|
|
H17
|
B:H5O301
|
4.5
|
17.1
|
1.0
|
|
C9
|
A:H5O301
|
4.6
|
11.6
|
1.0
|
|
HA3
|
B:GLY252
|
4.7
|
12.0
|
1.0
|
|
OG
|
B:SER251
|
4.7
|
20.1
|
1.0
|
|
HG3
|
B:ARG158
|
4.7
|
17.2
|
1.0
|
|
HG2
|
B:ARG158
|
4.7
|
17.9
|
1.0
|
|
C
|
B:SER251
|
4.7
|
10.5
|
1.0
|
|
CD
|
B:ARG158
|
4.8
|
20.6
|
1.0
|
|
H15
|
A:H5O301
|
4.8
|
11.4
|
1.0
|
|
H17
|
A:H5O301
|
4.8
|
14.7
|
1.0
|
|
H4
|
A:H5O301
|
4.8
|
11.0
|
1.0
|
|
C6
|
A:H5O301
|
4.9
|
10.8
|
1.0
|
|
C1
|
A:H5O301
|
4.9
|
12.7
|
1.0
|
|
O
|
B:HOH405
|
4.9
|
22.4
|
1.0
|
|
C14
|
A:H5O301
|
4.9
|
15.4
|
1.0
|
|
CA
|
B:SER251
|
5.0
|
11.8
|
1.0
|
|
CG
|
B:ARG158
|
5.0
|
17.2
|
1.0
|
|
Fluorine binding site 6 out
of 6 in 7df6
Go back to
Fluorine Binding Sites List in 7df6
Fluorine binding site 6 out
of 6 in the Mouse Galectin-3 Crd in Complex with Novel Tetrahydropyran-Based Thiodisaccharide Mimic Inhibitor
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 6 of Mouse Galectin-3 Crd in Complex with Novel Tetrahydropyran-Based Thiodisaccharide Mimic Inhibitor within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F301
b:35.7
occ:1.00
|
F
|
B:H5O301
|
0.0
|
35.7
|
1.0
|
|
C11
|
B:H5O301
|
1.3
|
25.2
|
1.0
|
|
C12
|
B:H5O301
|
2.3
|
24.9
|
1.0
|
|
C10
|
B:H5O301
|
2.4
|
16.5
|
1.0
|
|
F1
|
B:H5O301
|
2.6
|
44.2
|
1.0
|
|
H16
|
B:H5O301
|
2.6
|
16.6
|
1.0
|
|
HG
|
B:SER251
|
2.8
|
11.8
|
0.0
|
|
HB2
|
B:SER251
|
3.3
|
15.0
|
1.0
|
|
O
|
B:HOH405
|
3.4
|
22.4
|
1.0
|
|
HB3
|
B:SER251
|
3.4
|
15.1
|
1.0
|
|
N1
|
A:H5O301
|
3.5
|
19.7
|
1.0
|
|
O
|
A:HOH450
|
3.5
|
51.0
|
1.0
|
|
C13
|
B:H5O301
|
3.5
|
22.7
|
1.0
|
|
C9
|
B:H5O301
|
3.6
|
13.0
|
1.0
|
|
OG
|
B:SER251
|
3.6
|
20.1
|
1.0
|
|
CB
|
B:SER251
|
3.6
|
14.9
|
1.0
|
|
N2
|
A:H5O301
|
4.0
|
19.1
|
1.0
|
|
HG22
|
B:VAL160
|
4.0
|
11.9
|
1.0
|
|
C14
|
B:H5O301
|
4.1
|
18.4
|
1.0
|
|
HB
|
B:VAL160
|
4.2
|
11.4
|
1.0
|
|
HG12
|
B:VAL160
|
4.3
|
12.9
|
1.0
|
|
C8
|
A:H5O301
|
4.3
|
15.6
|
1.0
|
|
O
|
A:HOH443
|
4.3
|
16.4
|
1.0
|
|
H16
|
A:H5O301
|
4.3
|
14.9
|
1.0
|
|
F2
|
B:H5O301
|
4.5
|
25.8
|
1.0
|
|
O
|
B:HOH419
|
4.6
|
24.7
|
1.0
|
|
C10
|
A:H5O301
|
4.6
|
15.0
|
1.0
|
|
C9
|
A:H5O301
|
4.6
|
11.6
|
1.0
|
|
CG2
|
B:VAL160
|
4.7
|
12.5
|
1.0
|
|
CB
|
B:VAL160
|
4.8
|
11.4
|
1.0
|
|
HG23
|
B:VAL160
|
4.8
|
12.4
|
1.0
|
|
C8
|
B:H5O301
|
4.8
|
13.2
|
1.0
|
|
CG1
|
B:VAL160
|
4.9
|
12.8
|
1.0
|
|
OD2
|
B:ASP162
|
4.9
|
30.6
|
1.0
|
|
N
|
A:H5O301
|
4.9
|
13.3
|
1.0
|
|
HG11
|
B:VAL160
|
5.0
|
12.5
|
1.0
|
|
Reference:
L.Xu,
R.A.Hartz,
B.R.Beno,
K.Ghosh,
J.K.Shukla,
A.Kumar,
D.Patel,
N.Kalidindi,
N.Lemos,
S.S.Gautam,
A.Kumar,
B.A.Ellsworth,
D.Shah,
H.Sale,
D.Cheng,
A.Regueiro-Ren.
Synthesis, Structure-Activity Relationships, and in Vivo Evaluation of Novel Tetrahydropyran-Based Thiodisaccharide Mimics As Galectin-3 Inhibitors. J.Med.Chem. V. 64 6634 2021.
ISSN: ISSN 0022-2623
PubMed: 33988358
DOI: 10.1021/ACS.JMEDCHEM.0C02001
Page generated: Fri Aug 2 06:27:00 2024
|
