Fluorine in PDB 6i74: Galectin-3C in Complex with Substituted Polyfluoroaryl Monothiogalactoside Derivative 1
Protein crystallography data
The structure of Galectin-3C in Complex with Substituted Polyfluoroaryl Monothiogalactoside Derivative 1, PDB code: 6i74
was solved by
R.Kumar,
K.Peterson,
U.J.Nilsson,
D.T.Logan,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
|
Resolution Low / High (Å)
|
27.57 /
0.96
|
|
Space group
|
P 21 21 21
|
|
Cell size a, b, c (Å), α, β, γ (°)
|
36.654,
57.781,
62.755,
90.00,
90.00,
90.00
|
|
R / Rfree (%)
|
13.2 /
14.7
|
Fluorine Binding Sites:
The binding sites of Fluorine atom in the Galectin-3C in Complex with Substituted Polyfluoroaryl Monothiogalactoside Derivative 1
(pdb code 6i74). This binding sites where shown within
5.0 Angstroms radius around Fluorine atom.
In total 5 binding sites of Fluorine where determined in the
Galectin-3C in Complex with Substituted Polyfluoroaryl Monothiogalactoside Derivative 1, PDB code: 6i74:
Jump to Fluorine binding site number:
1;
2;
3;
4;
5;
Fluorine binding site 1 out
of 5 in 6i74
Go back to
Fluorine Binding Sites List in 6i74
Fluorine binding site 1 out
of 5 in the Galectin-3C in Complex with Substituted Polyfluoroaryl Monothiogalactoside Derivative 1
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 1 of Galectin-3C in Complex with Substituted Polyfluoroaryl Monothiogalactoside Derivative 1 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F901
b:16.2
occ:1.00
|
F22
|
A:H5Z901
|
0.0
|
16.2
|
1.0
|
|
C21
|
A:H5Z901
|
1.3
|
13.1
|
1.0
|
|
C23
|
A:H5Z901
|
2.3
|
14.1
|
1.0
|
|
C20
|
A:H5Z901
|
2.4
|
10.2
|
1.0
|
|
F24
|
A:H5Z901
|
2.6
|
17.8
|
1.0
|
|
N31
|
A:H5Z901
|
2.8
|
10.3
|
1.0
|
|
C19
|
A:H5Z901
|
2.9
|
9.6
|
1.0
|
|
O
|
A:HOH1076
|
3.3
|
23.2
|
1.0
|
|
O
|
A:HOH1095
|
3.3
|
28.6
|
1.0
|
|
HH22
|
A:ARG144
|
3.3
|
16.2
|
0.4
|
|
NH2
|
A:ARG144
|
3.5
|
13.5
|
0.4
|
|
HH21
|
A:ARG144
|
3.6
|
16.2
|
0.4
|
|
C25
|
A:H5Z901
|
3.6
|
13.1
|
1.0
|
|
C29
|
A:H5Z901
|
3.6
|
9.2
|
1.0
|
|
HH12
|
A:ARG144
|
3.6
|
24.4
|
0.6
|
|
NH1
|
A:ARG144
|
3.9
|
20.3
|
0.6
|
|
N32
|
A:H5Z901
|
4.0
|
9.2
|
1.0
|
|
C27
|
A:H5Z901
|
4.1
|
10.4
|
1.0
|
|
O
|
A:HOH1052
|
4.1
|
12.4
|
1.0
|
|
CZ
|
A:ARG144
|
4.1
|
11.8
|
0.4
|
|
C18
|
A:H5Z901
|
4.2
|
8.8
|
1.0
|
|
HH11
|
A:ARG144
|
4.2
|
24.4
|
0.6
|
|
HH22
|
A:ARG144
|
4.3
|
25.1
|
0.6
|
|
CZ
|
A:ARG144
|
4.4
|
19.4
|
0.6
|
|
HH12
|
A:ARG144
|
4.5
|
12.8
|
0.4
|
|
O
|
A:HOH1102
|
4.5
|
28.9
|
1.0
|
|
NH2
|
A:ARG144
|
4.6
|
20.9
|
0.6
|
|
NH1
|
A:ARG144
|
4.6
|
10.6
|
0.4
|
|
F26
|
A:H5Z901
|
4.6
|
17.1
|
1.0
|
|
F30
|
A:H5Z901
|
4.7
|
9.9
|
1.0
|
|
N17
|
A:H5Z901
|
4.7
|
8.7
|
1.0
|
|
NE
|
A:ARG144
|
4.9
|
12.0
|
0.4
|
|
HE
|
A:ARG144
|
4.9
|
14.4
|
0.4
|
|
O
|
A:HOH1128
|
5.0
|
31.7
|
1.0
|
|
H181
|
A:H5Z901
|
5.0
|
10.5
|
1.0
|
|
Fluorine binding site 2 out
of 5 in 6i74
Go back to
Fluorine Binding Sites List in 6i74
Fluorine binding site 2 out
of 5 in the Galectin-3C in Complex with Substituted Polyfluoroaryl Monothiogalactoside Derivative 1
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 2 of Galectin-3C in Complex with Substituted Polyfluoroaryl Monothiogalactoside Derivative 1 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F901
b:17.8
occ:1.00
|
F24
|
A:H5Z901
|
0.0
|
17.8
|
1.0
|
|
C23
|
A:H5Z901
|
1.3
|
14.1
|
1.0
|
|
C21
|
A:H5Z901
|
2.3
|
13.1
|
1.0
|
|
C25
|
A:H5Z901
|
2.4
|
13.1
|
1.0
|
|
F22
|
A:H5Z901
|
2.6
|
16.2
|
1.0
|
|
F26
|
A:H5Z901
|
2.7
|
17.1
|
1.0
|
|
O
|
A:HOH1095
|
3.2
|
28.6
|
1.0
|
|
HH22
|
A:ARG144
|
3.3
|
25.1
|
0.6
|
|
NH2
|
A:ARG144
|
3.3
|
20.9
|
0.6
|
|
O
|
A:HOH1204
|
3.3
|
34.9
|
1.0
|
|
HH21
|
A:ARG144
|
3.5
|
25.1
|
0.6
|
|
HH21
|
A:ARG144
|
3.5
|
16.2
|
0.4
|
|
CZ
|
A:ARG144
|
3.6
|
19.4
|
0.6
|
|
C27
|
A:H5Z901
|
3.6
|
10.4
|
1.0
|
|
HB3
|
A:SER237
|
3.6
|
10.4
|
0.3
|
|
C20
|
A:H5Z901
|
3.7
|
10.2
|
1.0
|
|
HB2
|
A:SER237
|
3.8
|
10.7
|
0.7
|
|
HH12
|
A:ARG144
|
3.9
|
24.4
|
0.6
|
|
NH1
|
A:ARG144
|
3.9
|
20.3
|
0.6
|
|
O
|
A:HOH1128
|
3.9
|
31.7
|
1.0
|
|
NH2
|
A:ARG144
|
4.0
|
13.5
|
0.4
|
|
C29
|
A:H5Z901
|
4.1
|
9.2
|
1.0
|
|
OG
|
A:SER237
|
4.2
|
7.9
|
0.7
|
|
NE
|
A:ARG144
|
4.2
|
16.4
|
0.6
|
|
HB2
|
A:SER237
|
4.2
|
10.4
|
0.3
|
|
HE
|
A:ARG144
|
4.3
|
14.4
|
0.4
|
|
HH22
|
A:ARG144
|
4.3
|
16.2
|
0.4
|
|
HE
|
A:ARG144
|
4.3
|
19.7
|
0.6
|
|
CB
|
A:SER237
|
4.3
|
8.7
|
0.3
|
|
CB
|
A:SER237
|
4.5
|
8.9
|
0.7
|
|
HH11
|
A:ARG144
|
4.5
|
24.4
|
0.6
|
|
CZ
|
A:ARG144
|
4.6
|
11.8
|
0.4
|
|
O
|
A:HOH1113
|
4.6
|
16.9
|
1.0
|
|
F28
|
A:H5Z901
|
4.7
|
11.2
|
1.0
|
|
NE
|
A:ARG144
|
4.7
|
12.0
|
0.4
|
|
HD2
|
A:ARG144
|
4.8
|
15.5
|
0.6
|
|
OG
|
A:SER237
|
4.9
|
9.4
|
0.3
|
|
HA2
|
A:GLY238
|
4.9
|
8.8
|
1.0
|
|
C19
|
A:H5Z901
|
4.9
|
9.6
|
1.0
|
|
HB3
|
A:SER237
|
4.9
|
10.7
|
0.7
|
|
H
|
A:GLY238
|
4.9
|
9.1
|
1.0
|
|
HG
|
A:SER237
|
5.0
|
9.5
|
0.7
|
|
Fluorine binding site 3 out
of 5 in 6i74
Go back to
Fluorine Binding Sites List in 6i74
Fluorine binding site 3 out
of 5 in the Galectin-3C in Complex with Substituted Polyfluoroaryl Monothiogalactoside Derivative 1
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 3 of Galectin-3C in Complex with Substituted Polyfluoroaryl Monothiogalactoside Derivative 1 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F901
b:17.1
occ:1.00
|
F26
|
A:H5Z901
|
0.0
|
17.1
|
1.0
|
|
C25
|
A:H5Z901
|
1.3
|
13.1
|
1.0
|
|
C27
|
A:H5Z901
|
2.3
|
10.4
|
1.0
|
|
C23
|
A:H5Z901
|
2.3
|
14.1
|
1.0
|
|
HA2
|
A:GLY238
|
2.6
|
8.8
|
1.0
|
|
F28
|
A:H5Z901
|
2.7
|
11.2
|
1.0
|
|
F24
|
A:H5Z901
|
2.7
|
17.8
|
1.0
|
|
HB3
|
A:SER237
|
3.0
|
10.4
|
0.3
|
|
CA
|
A:GLY238
|
3.0
|
7.3
|
1.0
|
|
HA3
|
A:GLY238
|
3.1
|
8.8
|
1.0
|
|
N
|
A:GLY238
|
3.1
|
7.5
|
1.0
|
|
HB2
|
A:SER237
|
3.2
|
10.4
|
0.3
|
|
HB2
|
A:SER237
|
3.2
|
10.7
|
0.7
|
|
H
|
A:GLY238
|
3.2
|
9.1
|
1.0
|
|
HE
|
A:ARG144
|
3.3
|
19.7
|
0.6
|
|
HG3
|
A:ARG144
|
3.3
|
13.1
|
0.6
|
|
OG
|
A:SER237
|
3.4
|
7.9
|
0.7
|
|
NE
|
A:ARG144
|
3.4
|
16.4
|
0.6
|
|
CB
|
A:SER237
|
3.5
|
8.7
|
0.3
|
|
C21
|
A:H5Z901
|
3.5
|
13.1
|
1.0
|
|
C29
|
A:H5Z901
|
3.5
|
9.2
|
1.0
|
|
HG3
|
A:ARG144
|
3.6
|
11.8
|
0.4
|
|
C
|
A:SER237
|
3.6
|
6.9
|
1.0
|
|
HE
|
A:ARG144
|
3.7
|
14.4
|
0.4
|
|
CB
|
A:SER237
|
3.7
|
8.9
|
0.7
|
|
O
|
A:HOH1030
|
3.8
|
30.9
|
1.0
|
|
CZ
|
A:ARG144
|
3.8
|
19.4
|
0.6
|
|
HD2
|
A:ARG144
|
3.8
|
15.5
|
0.6
|
|
HH21
|
A:ARG144
|
3.9
|
25.1
|
0.6
|
|
NH2
|
A:ARG144
|
4.0
|
20.9
|
0.6
|
|
CD
|
A:ARG144
|
4.0
|
12.9
|
0.6
|
|
O
|
A:SER237
|
4.1
|
7.2
|
1.0
|
|
O
|
A:HOH1113
|
4.1
|
16.9
|
1.0
|
|
CG
|
A:ARG144
|
4.1
|
10.9
|
0.6
|
|
C20
|
A:H5Z901
|
4.1
|
10.2
|
1.0
|
|
HG
|
A:SER237
|
4.1
|
9.5
|
0.7
|
|
NE
|
A:ARG144
|
4.1
|
12.0
|
0.4
|
|
CA
|
A:SER237
|
4.2
|
7.2
|
0.3
|
|
HB3
|
A:ALA146
|
4.3
|
8.4
|
1.0
|
|
CA
|
A:SER237
|
4.3
|
7.2
|
0.7
|
|
O
|
A:HOH1095
|
4.3
|
28.6
|
1.0
|
|
CG
|
A:ARG144
|
4.4
|
9.8
|
0.4
|
|
HH21
|
A:ARG144
|
4.5
|
16.2
|
0.4
|
|
C
|
A:GLY238
|
4.5
|
7.1
|
1.0
|
|
NH1
|
A:ARG144
|
4.5
|
20.3
|
0.6
|
|
HH22
|
A:ARG144
|
4.5
|
25.1
|
0.6
|
|
HA
|
A:ILE145
|
4.6
|
7.6
|
1.0
|
|
H
|
A:ALA146
|
4.6
|
7.0
|
1.0
|
|
HB3
|
A:SER237
|
4.6
|
10.7
|
0.7
|
|
F22
|
A:H5Z901
|
4.6
|
16.2
|
1.0
|
|
F30
|
A:H5Z901
|
4.6
|
9.9
|
1.0
|
|
HB2
|
A:ALA146
|
4.6
|
8.4
|
1.0
|
|
HG2
|
A:ARG144
|
4.6
|
13.1
|
0.6
|
|
HD2
|
A:ARG144
|
4.7
|
13.1
|
0.4
|
|
CD
|
A:ARG144
|
4.7
|
10.9
|
0.4
|
|
O
|
A:HOH1204
|
4.7
|
34.9
|
1.0
|
|
OG
|
A:SER237
|
4.7
|
9.4
|
0.3
|
|
HH11
|
A:ARG144
|
4.7
|
24.4
|
0.6
|
|
HA
|
A:SER237
|
4.7
|
8.7
|
0.3
|
|
CZ
|
A:ARG144
|
4.8
|
11.8
|
0.4
|
|
HA
|
A:SER237
|
4.8
|
8.6
|
0.7
|
|
O
|
A:ARG144
|
4.8
|
8.5
|
1.0
|
|
HG2
|
A:ARG144
|
4.8
|
11.8
|
0.4
|
|
N
|
A:ALA146
|
4.9
|
5.8
|
1.0
|
|
NH2
|
A:ARG144
|
4.9
|
13.5
|
0.4
|
|
HB2
|
A:ARG144
|
4.9
|
10.7
|
0.6
|
|
CB
|
A:ALA146
|
4.9
|
7.0
|
1.0
|
|
HD3
|
A:ARG144
|
4.9
|
15.5
|
0.6
|
|
HH12
|
A:ARG144
|
5.0
|
24.4
|
0.6
|
|
Fluorine binding site 4 out
of 5 in 6i74
Go back to
Fluorine Binding Sites List in 6i74
Fluorine binding site 4 out
of 5 in the Galectin-3C in Complex with Substituted Polyfluoroaryl Monothiogalactoside Derivative 1
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 4 of Galectin-3C in Complex with Substituted Polyfluoroaryl Monothiogalactoside Derivative 1 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F901
b:11.2
occ:1.00
|
F28
|
A:H5Z901
|
0.0
|
11.2
|
1.0
|
|
C27
|
A:H5Z901
|
1.3
|
10.4
|
1.0
|
|
C25
|
A:H5Z901
|
2.3
|
13.1
|
1.0
|
|
C29
|
A:H5Z901
|
2.3
|
9.2
|
1.0
|
|
HG3
|
A:ARG144
|
2.6
|
11.8
|
0.4
|
|
F26
|
A:H5Z901
|
2.7
|
17.1
|
1.0
|
|
F30
|
A:H5Z901
|
2.7
|
9.9
|
1.0
|
|
HB2
|
A:ALA146
|
2.7
|
8.4
|
1.0
|
|
HG3
|
A:ARG144
|
2.8
|
13.1
|
0.6
|
|
HB2
|
A:ARG144
|
3.0
|
10.7
|
0.6
|
|
HD2
|
A:ARG144
|
3.1
|
13.1
|
0.4
|
|
HD2
|
A:ARG144
|
3.1
|
15.5
|
0.6
|
|
C
|
A:ILE145
|
3.1
|
6.1
|
1.0
|
|
HB3
|
A:ALA146
|
3.3
|
8.4
|
1.0
|
|
N
|
A:ALA146
|
3.3
|
5.8
|
1.0
|
|
CG
|
A:ARG144
|
3.3
|
9.8
|
0.4
|
|
HB2
|
A:ARG144
|
3.4
|
10.0
|
0.4
|
|
CB
|
A:ALA146
|
3.4
|
7.0
|
1.0
|
|
CG
|
A:ARG144
|
3.4
|
10.9
|
0.6
|
|
O
|
A:ILE145
|
3.4
|
6.2
|
1.0
|
|
HA
|
A:ILE145
|
3.4
|
7.6
|
1.0
|
|
H
|
A:ALA146
|
3.5
|
7.0
|
1.0
|
|
CD
|
A:ARG144
|
3.5
|
10.9
|
0.4
|
|
N
|
A:ILE145
|
3.5
|
6.5
|
1.0
|
|
HA3
|
A:GLY238
|
3.6
|
8.8
|
1.0
|
|
C23
|
A:H5Z901
|
3.6
|
14.1
|
1.0
|
|
CA
|
A:ILE145
|
3.6
|
6.3
|
1.0
|
|
CB
|
A:ARG144
|
3.6
|
8.9
|
0.6
|
|
CD
|
A:ARG144
|
3.6
|
12.9
|
0.6
|
|
C20
|
A:H5Z901
|
3.6
|
10.2
|
1.0
|
|
HD22
|
A:ASN160
|
3.7
|
9.3
|
1.0
|
|
HD21
|
A:ASN160
|
3.7
|
9.3
|
1.0
|
|
C
|
A:ARG144
|
3.8
|
7.3
|
1.0
|
|
NE
|
A:ARG144
|
3.8
|
12.0
|
0.4
|
|
H
|
A:ILE145
|
3.8
|
7.8
|
1.0
|
|
HE
|
A:ARG144
|
3.8
|
14.4
|
0.4
|
|
CB
|
A:ARG144
|
3.8
|
8.3
|
0.4
|
|
CA
|
A:ALA146
|
3.9
|
6.2
|
1.0
|
|
ND2
|
A:ASN160
|
3.9
|
7.7
|
1.0
|
|
C21
|
A:H5Z901
|
4.0
|
13.1
|
1.0
|
|
HB2
|
A:SER237
|
4.1
|
10.4
|
0.3
|
|
HA2
|
A:GLY238
|
4.1
|
8.8
|
1.0
|
|
O
|
A:ARG144
|
4.1
|
8.5
|
1.0
|
|
NE
|
A:ARG144
|
4.1
|
16.4
|
0.6
|
|
HG2
|
A:ARG144
|
4.2
|
11.8
|
0.4
|
|
CA
|
A:GLY238
|
4.2
|
7.3
|
1.0
|
|
HB1
|
A:ALA146
|
4.2
|
8.4
|
1.0
|
|
O
|
A:SER237
|
4.2
|
7.2
|
1.0
|
|
OG
|
A:SER237
|
4.2
|
7.9
|
0.7
|
|
HE
|
A:ARG144
|
4.3
|
19.7
|
0.6
|
|
HG2
|
A:ARG144
|
4.3
|
13.1
|
0.6
|
|
HA
|
A:ALA146
|
4.3
|
7.4
|
1.0
|
|
CA
|
A:ARG144
|
4.3
|
7.2
|
0.6
|
|
HB3
|
A:ARG144
|
4.4
|
10.7
|
0.6
|
|
CA
|
A:ARG144
|
4.5
|
7.3
|
0.4
|
|
HD3
|
A:ARG144
|
4.5
|
13.1
|
0.4
|
|
HD3
|
A:ARG144
|
4.5
|
15.5
|
0.6
|
|
C
|
A:SER237
|
4.5
|
6.9
|
1.0
|
|
CZ
|
A:ARG144
|
4.6
|
11.8
|
0.4
|
|
N
|
A:GLY238
|
4.6
|
7.5
|
1.0
|
|
HG
|
A:SER237
|
4.6
|
9.5
|
0.7
|
|
HB3
|
A:ARG144
|
4.7
|
10.0
|
0.4
|
|
F24
|
A:H5Z901
|
4.7
|
17.8
|
1.0
|
|
CZ
|
A:ARG144
|
4.8
|
19.4
|
0.6
|
|
HH11
|
A:ARG144
|
4.8
|
24.4
|
0.6
|
|
HA
|
A:ARG144
|
4.8
|
8.7
|
0.6
|
|
C19
|
A:H5Z901
|
4.8
|
9.6
|
1.0
|
|
HB3
|
A:SER237
|
4.9
|
10.4
|
0.3
|
|
CB
|
A:SER237
|
4.9
|
8.7
|
0.3
|
|
HH11
|
A:ARG144
|
4.9
|
12.8
|
0.4
|
|
O
|
A:HOH1023
|
4.9
|
15.5
|
1.0
|
|
CG
|
A:ASN160
|
5.0
|
7.0
|
1.0
|
|
Fluorine binding site 5 out
of 5 in 6i74
Go back to
Fluorine Binding Sites List in 6i74
Fluorine binding site 5 out
of 5 in the Galectin-3C in Complex with Substituted Polyfluoroaryl Monothiogalactoside Derivative 1
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 5 of Galectin-3C in Complex with Substituted Polyfluoroaryl Monothiogalactoside Derivative 1 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F901
b:9.9
occ:1.00
|
F30
|
A:H5Z901
|
0.0
|
9.9
|
1.0
|
|
C29
|
A:H5Z901
|
1.3
|
9.2
|
1.0
|
|
C27
|
A:H5Z901
|
2.3
|
10.4
|
1.0
|
|
C20
|
A:H5Z901
|
2.3
|
10.2
|
1.0
|
|
H181
|
A:H5Z901
|
2.6
|
10.5
|
1.0
|
|
HB2
|
A:ALA146
|
2.6
|
8.4
|
1.0
|
|
F28
|
A:H5Z901
|
2.7
|
11.2
|
1.0
|
|
C19
|
A:H5Z901
|
2.8
|
9.6
|
1.0
|
|
C18
|
A:H5Z901
|
2.9
|
8.8
|
1.0
|
|
HD21
|
A:ASN160
|
2.9
|
9.3
|
1.0
|
|
HD2
|
A:ARG144
|
2.9
|
13.1
|
0.4
|
|
ND2
|
A:ASN160
|
3.0
|
7.7
|
1.0
|
|
HE1
|
A:HIS158
|
3.1
|
7.6
|
1.0
|
|
HD22
|
A:ASN160
|
3.3
|
9.3
|
1.0
|
|
O
|
A:HOH1023
|
3.3
|
15.5
|
1.0
|
|
CG
|
A:ASN160
|
3.5
|
7.0
|
1.0
|
|
CB
|
A:ALA146
|
3.5
|
7.0
|
1.0
|
|
C21
|
A:H5Z901
|
3.6
|
13.1
|
1.0
|
|
C25
|
A:H5Z901
|
3.6
|
13.1
|
1.0
|
|
HD2
|
A:ARG144
|
3.6
|
15.5
|
0.6
|
|
HE2
|
A:HIS158
|
3.6
|
8.3
|
1.0
|
|
HH11
|
A:ARG144
|
3.7
|
12.8
|
0.4
|
|
OD1
|
A:ASN160
|
3.7
|
9.0
|
1.0
|
|
CE1
|
A:HIS158
|
3.8
|
6.3
|
1.0
|
|
CD
|
A:ARG144
|
3.8
|
10.9
|
0.4
|
|
HB3
|
A:ALA146
|
3.8
|
8.4
|
1.0
|
|
HB1
|
A:ALA146
|
3.9
|
8.4
|
1.0
|
|
HB2
|
A:ARG144
|
3.9
|
10.7
|
0.6
|
|
NH1
|
A:ARG144
|
3.9
|
10.6
|
0.4
|
|
HB2
|
A:ASN160
|
4.0
|
7.4
|
1.0
|
|
NE2
|
A:HIS158
|
4.0
|
6.9
|
1.0
|
|
O
|
A:HOH1052
|
4.0
|
12.4
|
1.0
|
|
NE
|
A:ARG144
|
4.1
|
12.0
|
0.4
|
|
C23
|
A:H5Z901
|
4.1
|
14.1
|
1.0
|
|
HB2
|
A:ARG144
|
4.1
|
10.0
|
0.4
|
|
N31
|
A:H5Z901
|
4.1
|
10.3
|
1.0
|
|
CZ
|
A:ARG144
|
4.1
|
11.8
|
0.4
|
|
N17
|
A:H5Z901
|
4.1
|
8.7
|
1.0
|
|
O
|
A:ILE145
|
4.3
|
6.2
|
1.0
|
|
HG3
|
A:ARG144
|
4.3
|
11.8
|
0.4
|
|
HH12
|
A:ARG144
|
4.3
|
12.8
|
0.4
|
|
O15
|
A:H5Z901
|
4.3
|
7.0
|
1.0
|
|
CB
|
A:ASN160
|
4.3
|
6.2
|
1.0
|
|
HD3
|
A:ARG144
|
4.5
|
13.1
|
0.4
|
|
CG
|
A:ARG144
|
4.5
|
9.8
|
0.4
|
|
HE
|
A:ARG144
|
4.6
|
14.4
|
0.4
|
|
CD
|
A:ARG144
|
4.6
|
12.9
|
0.6
|
|
HH11
|
A:ARG144
|
4.6
|
24.4
|
0.6
|
|
CA
|
A:ALA146
|
4.6
|
6.2
|
1.0
|
|
F26
|
A:H5Z901
|
4.6
|
17.1
|
1.0
|
|
C
|
A:ILE145
|
4.7
|
6.1
|
1.0
|
|
F22
|
A:H5Z901
|
4.7
|
16.2
|
1.0
|
|
HA
|
A:ALA146
|
4.7
|
7.4
|
1.0
|
|
N32
|
A:H5Z901
|
4.7
|
9.2
|
1.0
|
|
H151
|
A:H5Z901
|
4.7
|
8.4
|
1.0
|
|
HG3
|
A:ARG144
|
4.8
|
13.1
|
0.6
|
|
CB
|
A:ARG144
|
4.8
|
8.9
|
0.6
|
|
N
|
A:ALA146
|
4.8
|
5.8
|
1.0
|
|
CB
|
A:ARG144
|
4.8
|
8.3
|
0.4
|
|
HA
|
A:ASN160
|
4.9
|
6.9
|
1.0
|
|
NH2
|
A:ARG144
|
5.0
|
13.5
|
0.4
|
|
CG
|
A:ARG144
|
5.0
|
10.9
|
0.6
|
|
ND1
|
A:HIS158
|
5.0
|
6.0
|
1.0
|
|
Reference:
R.Kumar,
K.Peterson,
M.Misini Ignjatovic,
H.Leffler,
U.Ryde,
U.J.Nilsson,
D.T.Logan.
Substituted Polyfluoroaryl Interactions with An Arginine Side Chain in Galectin-3 Are Governed By Steric-, Desolvation and Electronic Conjugation Effects. Org. Biomol. Chem. V. 17 1081 2019.
ISSN: ESSN 1477-0539
PubMed: 30632578
DOI: 10.1039/C8OB02888E
Page generated: Thu Aug 1 21:22:08 2024
|
