Fluorine in PDB 6rzj: Galectin-3C in Complex with Trifluoroaryltriazole Monothiogalactoside Derivative:2(Fluorine)
Protein crystallography data
The structure of Galectin-3C in Complex with Trifluoroaryltriazole Monothiogalactoside Derivative:2(Fluorine), PDB code: 6rzj
was solved by
R.Kumar,
M.L.Verteramo,
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)
|
28.91 /
1.10
|
|
Space group
|
P 21 21 21
|
|
Cell size a, b, c (Å), α, β, γ (°)
|
36.926,
57.814,
63.067,
90.00,
90.00,
90.00
|
|
R / Rfree (%)
|
14.7 /
18
|
Fluorine Binding Sites:
The binding sites of Fluorine atom in the Galectin-3C in Complex with Trifluoroaryltriazole Monothiogalactoside Derivative:2(Fluorine)
(pdb code 6rzj). This binding sites where shown within
5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the
Galectin-3C in Complex with Trifluoroaryltriazole Monothiogalactoside Derivative:2(Fluorine), PDB code: 6rzj:
Jump to Fluorine binding site number:
1;
2;
3;
4;
Fluorine binding site 1 out
of 4 in 6rzj
Go back to
Fluorine Binding Sites List in 6rzj
Fluorine binding site 1 out
of 4 in the Galectin-3C in Complex with Trifluoroaryltriazole Monothiogalactoside Derivative:2(Fluorine)
 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 Trifluoroaryltriazole Monothiogalactoside Derivative:2(Fluorine) within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F301
b:19.2
occ:1.00
|
F1
|
A:KPB301
|
0.0
|
19.2
|
1.0
|
|
C16
|
A:KPB301
|
1.3
|
16.1
|
1.0
|
|
C17
|
A:KPB301
|
2.4
|
14.6
|
1.0
|
|
C15
|
A:KPB301
|
2.4
|
15.5
|
1.0
|
|
H151
|
A:KPB301
|
2.6
|
18.7
|
1.0
|
|
F3
|
A:KPB301
|
2.7
|
16.1
|
1.0
|
|
O
|
A:HOH539
|
3.0
|
30.7
|
1.0
|
|
HB3
|
A:SER237
|
3.2
|
17.0
|
0.4
|
|
O
|
A:HOH621
|
3.3
|
29.8
|
1.0
|
|
HH22
|
A:ARG144
|
3.3
|
26.0
|
1.0
|
|
HB2
|
A:SER237
|
3.3
|
16.9
|
0.6
|
|
NH2
|
A:ARG144
|
3.4
|
21.6
|
1.0
|
|
HG
|
A:SER237
|
3.6
|
15.7
|
0.6
|
|
C18
|
A:KPB301
|
3.6
|
13.9
|
1.0
|
|
O
|
A:HOH503
|
3.6
|
28.0
|
1.0
|
|
HH21
|
A:ARG144
|
3.6
|
26.0
|
1.0
|
|
OG
|
A:SER237
|
3.6
|
13.1
|
0.6
|
|
C14
|
A:KPB301
|
3.6
|
13.9
|
1.0
|
|
O
|
A:HOH640
|
3.7
|
40.4
|
1.0
|
|
HB2
|
A:SER237
|
3.7
|
17.0
|
0.4
|
|
CZ
|
A:ARG144
|
3.8
|
19.2
|
1.0
|
|
CB
|
A:SER237
|
3.8
|
14.2
|
0.4
|
|
CB
|
A:SER237
|
3.9
|
14.1
|
0.6
|
|
HH12
|
A:ARG144
|
4.0
|
24.7
|
1.0
|
|
NH1
|
A:ARG144
|
4.1
|
20.5
|
1.0
|
|
C19
|
A:KPB301
|
4.1
|
13.7
|
1.0
|
|
O
|
A:HOH547
|
4.1
|
27.8
|
1.0
|
|
OG
|
A:SER237
|
4.3
|
13.9
|
0.4
|
|
HB3
|
A:SER237
|
4.3
|
16.9
|
0.6
|
|
NE
|
A:ARG144
|
4.5
|
17.6
|
1.0
|
|
O
|
A:HOH552
|
4.6
|
19.4
|
1.0
|
|
HE
|
A:ARG144
|
4.6
|
21.1
|
1.0
|
|
HH11
|
A:ARG144
|
4.6
|
24.7
|
1.0
|
|
F2
|
A:KPB301
|
4.7
|
14.7
|
1.0
|
|
O
|
A:HOH461
|
4.7
|
18.8
|
1.0
|
|
HG
|
A:SER237
|
4.7
|
16.7
|
0.4
|
|
H
|
A:GLY238
|
4.8
|
14.4
|
1.0
|
|
C13
|
A:KPB301
|
4.9
|
14.3
|
1.0
|
|
HA2
|
A:GLY238
|
4.9
|
14.4
|
1.0
|
|
HB3
|
A:ALA146
|
5.0
|
14.2
|
1.0
|
|
N
|
A:GLY238
|
5.0
|
12.0
|
1.0
|
|
Fluorine binding site 2 out
of 4 in 6rzj
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Fluorine Binding Sites List in 6rzj
Fluorine binding site 2 out
of 4 in the Galectin-3C in Complex with Trifluoroaryltriazole Monothiogalactoside Derivative:2(Fluorine)
 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 Trifluoroaryltriazole Monothiogalactoside Derivative:2(Fluorine) within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F301
b:14.7
occ:1.00
|
F2
|
A:KPB301
|
0.0
|
14.7
|
1.0
|
|
C18
|
A:KPB301
|
1.4
|
13.9
|
1.0
|
|
C17
|
A:KPB301
|
2.3
|
14.6
|
1.0
|
|
C19
|
A:KPB301
|
2.4
|
13.7
|
1.0
|
|
H191
|
A:KPB301
|
2.6
|
16.5
|
1.0
|
|
HG3
|
A:ARG144
|
2.6
|
16.7
|
1.0
|
|
F3
|
A:KPB301
|
2.7
|
16.1
|
1.0
|
|
HB2
|
A:ARG144
|
2.8
|
16.3
|
1.0
|
|
HB2
|
A:ALA146
|
2.8
|
14.2
|
1.0
|
|
HD2
|
A:ARG144
|
3.1
|
18.8
|
1.0
|
|
C
|
A:ILE145
|
3.1
|
10.5
|
1.0
|
|
CG
|
A:ARG144
|
3.2
|
13.9
|
1.0
|
|
O
|
A:ILE145
|
3.3
|
10.9
|
1.0
|
|
HD22
|
A:ASN160
|
3.4
|
14.8
|
1.0
|
|
HD21
|
A:ASN160
|
3.4
|
14.8
|
1.0
|
|
N
|
A:ALA146
|
3.4
|
11.2
|
1.0
|
|
N
|
A:ILE145
|
3.4
|
11.4
|
1.0
|
|
CB
|
A:ARG144
|
3.4
|
13.6
|
1.0
|
|
CB
|
A:ALA146
|
3.5
|
11.9
|
1.0
|
|
HB3
|
A:ALA146
|
3.5
|
14.2
|
1.0
|
|
HA
|
A:ILE145
|
3.5
|
14.2
|
1.0
|
|
CD
|
A:ARG144
|
3.6
|
15.6
|
1.0
|
|
CA
|
A:ILE145
|
3.6
|
11.8
|
1.0
|
|
C16
|
A:KPB301
|
3.6
|
16.1
|
1.0
|
|
H
|
A:ILE145
|
3.6
|
13.7
|
1.0
|
|
ND2
|
A:ASN160
|
3.6
|
12.3
|
1.0
|
|
C14
|
A:KPB301
|
3.6
|
13.9
|
1.0
|
|
H
|
A:ALA146
|
3.6
|
13.4
|
1.0
|
|
C
|
A:ARG144
|
3.6
|
11.8
|
1.0
|
|
HG
|
A:SER237
|
3.8
|
15.7
|
0.6
|
|
HA3
|
A:GLY238
|
3.8
|
14.4
|
1.0
|
|
CA
|
A:ALA146
|
4.0
|
11.3
|
1.0
|
|
NE
|
A:ARG144
|
4.0
|
17.6
|
1.0
|
|
C15
|
A:KPB301
|
4.1
|
15.5
|
1.0
|
|
O
|
A:ARG144
|
4.1
|
12.3
|
1.0
|
|
HG2
|
A:ARG144
|
4.1
|
16.7
|
1.0
|
|
CA
|
A:ARG144
|
4.2
|
12.2
|
1.0
|
|
HE
|
A:ARG144
|
4.2
|
21.1
|
1.0
|
|
HB3
|
A:ARG144
|
4.2
|
16.3
|
1.0
|
|
HA
|
A:ALA146
|
4.3
|
13.6
|
1.0
|
|
HA2
|
A:GLY238
|
4.3
|
14.4
|
1.0
|
|
HB1
|
A:ALA146
|
4.4
|
14.2
|
1.0
|
|
HB2
|
A:SER237
|
4.4
|
17.0
|
0.4
|
|
HD3
|
A:ARG144
|
4.4
|
18.8
|
1.0
|
|
CA
|
A:GLY238
|
4.5
|
12.0
|
1.0
|
|
O
|
A:SER237
|
4.5
|
12.3
|
1.0
|
|
OG
|
A:SER237
|
4.6
|
13.1
|
0.6
|
|
HA
|
A:ARG144
|
4.6
|
14.6
|
1.0
|
|
CZ
|
A:ARG144
|
4.6
|
19.2
|
1.0
|
|
HH11
|
A:ARG144
|
4.6
|
24.7
|
1.0
|
|
F1
|
A:KPB301
|
4.7
|
19.2
|
1.0
|
|
S
|
A:SCN302
|
4.8
|
21.5
|
1.0
|
|
CG
|
A:ASN160
|
4.8
|
11.7
|
1.0
|
|
C
|
A:SER237
|
4.8
|
11.6
|
1.0
|
|
C13
|
A:KPB301
|
4.8
|
14.3
|
1.0
|
|
NH1
|
A:ARG144
|
4.9
|
20.5
|
1.0
|
|
N
|
A:GLY238
|
4.9
|
12.0
|
1.0
|
|
C
|
A:SCN302
|
4.9
|
22.3
|
1.0
|
|
H121
|
A:KPB301
|
5.0
|
15.9
|
1.0
|
|
Fluorine binding site 3 out
of 4 in 6rzj
Go back to
Fluorine Binding Sites List in 6rzj
Fluorine binding site 3 out
of 4 in the Galectin-3C in Complex with Trifluoroaryltriazole Monothiogalactoside Derivative:2(Fluorine)
 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 Trifluoroaryltriazole Monothiogalactoside Derivative:2(Fluorine) within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F301
b:16.1
occ:1.00
|
F3
|
A:KPB301
|
0.0
|
16.1
|
1.0
|
|
C17
|
A:KPB301
|
1.4
|
14.6
|
1.0
|
|
C16
|
A:KPB301
|
2.4
|
16.1
|
1.0
|
|
C18
|
A:KPB301
|
2.4
|
13.9
|
1.0
|
|
HG
|
A:SER237
|
2.6
|
15.7
|
0.6
|
|
F1
|
A:KPB301
|
2.7
|
19.2
|
1.0
|
|
F2
|
A:KPB301
|
2.7
|
14.7
|
1.0
|
|
HA2
|
A:GLY238
|
2.7
|
14.4
|
1.0
|
|
HB3
|
A:SER237
|
2.9
|
17.0
|
0.4
|
|
HB2
|
A:SER237
|
3.0
|
17.0
|
0.4
|
|
HA3
|
A:GLY238
|
3.0
|
14.4
|
1.0
|
|
HB2
|
A:SER237
|
3.0
|
16.9
|
0.6
|
|
N
|
A:GLY238
|
3.1
|
12.0
|
1.0
|
|
CA
|
A:GLY238
|
3.1
|
12.0
|
1.0
|
|
OG
|
A:SER237
|
3.2
|
13.1
|
0.6
|
|
HG3
|
A:ARG144
|
3.3
|
16.7
|
1.0
|
|
H
|
A:GLY238
|
3.3
|
14.4
|
1.0
|
|
CB
|
A:SER237
|
3.4
|
14.2
|
0.4
|
|
HE
|
A:ARG144
|
3.4
|
21.1
|
1.0
|
|
C
|
A:SER237
|
3.5
|
11.6
|
1.0
|
|
NE
|
A:ARG144
|
3.5
|
17.6
|
1.0
|
|
CB
|
A:SER237
|
3.5
|
14.1
|
0.6
|
|
C15
|
A:KPB301
|
3.6
|
15.5
|
1.0
|
|
C19
|
A:KPB301
|
3.7
|
13.7
|
1.0
|
|
O
|
A:HOH547
|
3.7
|
27.8
|
1.0
|
|
HH21
|
A:ARG144
|
3.7
|
26.0
|
1.0
|
|
CZ
|
A:ARG144
|
3.8
|
19.2
|
1.0
|
|
O
|
A:SER237
|
3.8
|
12.3
|
1.0
|
|
NH2
|
A:ARG144
|
3.9
|
21.6
|
1.0
|
|
HB3
|
A:ALA146
|
4.0
|
14.2
|
1.0
|
|
HD2
|
A:ARG144
|
4.0
|
18.8
|
1.0
|
|
CA
|
A:SER237
|
4.1
|
12.5
|
0.4
|
|
CG
|
A:ARG144
|
4.1
|
13.9
|
1.0
|
|
CA
|
A:SER237
|
4.1
|
12.6
|
0.6
|
|
CD
|
A:ARG144
|
4.1
|
15.6
|
1.0
|
|
C14
|
A:KPB301
|
4.1
|
13.9
|
1.0
|
|
H
|
A:ALA146
|
4.3
|
13.4
|
1.0
|
|
O
|
A:HOH552
|
4.3
|
19.4
|
1.0
|
|
HB2
|
A:ALA146
|
4.3
|
14.2
|
1.0
|
|
HH22
|
A:ARG144
|
4.4
|
26.0
|
1.0
|
|
H151
|
A:KPB301
|
4.4
|
18.7
|
1.0
|
|
HA
|
A:ILE145
|
4.4
|
14.2
|
1.0
|
|
HB3
|
A:SER237
|
4.4
|
16.9
|
0.6
|
|
H191
|
A:KPB301
|
4.4
|
16.5
|
1.0
|
|
O
|
A:HOH420
|
4.5
|
33.5
|
1.0
|
|
NH1
|
A:ARG144
|
4.5
|
20.5
|
1.0
|
|
N
|
A:ALA146
|
4.5
|
11.2
|
1.0
|
|
OG
|
A:SER237
|
4.6
|
13.9
|
0.4
|
|
O
|
A:HOH539
|
4.6
|
30.7
|
1.0
|
|
C
|
A:GLY238
|
4.6
|
11.7
|
1.0
|
|
HA
|
A:SER237
|
4.6
|
15.0
|
0.4
|
|
CB
|
A:ALA146
|
4.6
|
11.9
|
1.0
|
|
HG2
|
A:ARG144
|
4.7
|
16.7
|
1.0
|
|
HA
|
A:SER237
|
4.7
|
15.1
|
0.6
|
|
HH11
|
A:ARG144
|
4.8
|
24.7
|
1.0
|
|
O
|
A:HOH621
|
4.8
|
29.8
|
1.0
|
|
O
|
A:ARG144
|
4.8
|
12.3
|
1.0
|
|
C
|
A:ILE145
|
4.9
|
10.5
|
1.0
|
|
HB2
|
A:ARG144
|
4.9
|
16.3
|
1.0
|
|
HH12
|
A:ARG144
|
4.9
|
24.7
|
1.0
|
|
CA
|
A:ILE145
|
5.0
|
11.8
|
1.0
|
|
Fluorine binding site 4 out
of 4 in 6rzj
Go back to
Fluorine Binding Sites List in 6rzj
Fluorine binding site 4 out
of 4 in the Galectin-3C in Complex with Trifluoroaryltriazole Monothiogalactoside Derivative:2(Fluorine)
 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 Trifluoroaryltriazole Monothiogalactoside Derivative:2(Fluorine) within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F301
b:17.7
occ:1.00
|
F4
|
A:KPB301
|
0.0
|
17.7
|
1.0
|
|
C4
|
A:KPB301
|
1.4
|
16.8
|
1.0
|
|
C5
|
A:KPB301
|
2.3
|
15.6
|
1.0
|
|
C1
|
A:KPB301
|
2.4
|
17.6
|
1.0
|
|
H51
|
A:KPB301
|
2.5
|
18.7
|
1.0
|
|
H11
|
A:KPB301
|
2.6
|
21.1
|
1.0
|
|
HD21
|
A:ASN174
|
2.8
|
16.2
|
1.0
|
|
HG3
|
A:GLU184
|
2.8
|
16.4
|
1.0
|
|
O
|
A:HOH441
|
3.0
|
30.7
|
1.0
|
|
HB3
|
A:TRP181
|
3.0
|
16.7
|
1.0
|
|
HD22
|
A:ASN174
|
3.1
|
16.2
|
1.0
|
|
O
|
A:GLY182
|
3.1
|
14.3
|
1.0
|
|
ND2
|
A:ASN174
|
3.3
|
13.5
|
1.0
|
|
HB2
|
A:TRP181
|
3.5
|
16.7
|
1.0
|
|
O2
|
A:KPB301
|
3.5
|
13.5
|
1.0
|
|
CG
|
A:GLU184
|
3.6
|
13.7
|
1.0
|
|
C2
|
A:KPB301
|
3.6
|
17.1
|
1.0
|
|
C6
|
A:KPB301
|
3.6
|
16.1
|
1.0
|
|
CB
|
A:TRP181
|
3.7
|
13.9
|
1.0
|
|
H22
|
A:KPB301
|
3.7
|
16.2
|
1.0
|
|
OE2
|
A:GLU184
|
3.7
|
13.7
|
1.0
|
|
HG2
|
A:GLU184
|
3.8
|
16.4
|
1.0
|
|
CD
|
A:GLU184
|
3.9
|
14.1
|
1.0
|
|
C3
|
A:KPB301
|
4.1
|
16.8
|
1.0
|
|
C
|
A:GLY182
|
4.4
|
14.0
|
1.0
|
|
H21
|
A:KPB301
|
4.4
|
20.5
|
1.0
|
|
H
|
A:GLU184
|
4.4
|
16.1
|
1.0
|
|
C
|
A:TRP181
|
4.5
|
14.5
|
1.0
|
|
CG
|
A:ASN174
|
4.6
|
12.8
|
1.0
|
|
O
|
A:HOH520
|
4.6
|
23.7
|
1.0
|
|
CG
|
A:TRP181
|
4.6
|
13.9
|
1.0
|
|
O
|
A:TRP181
|
4.7
|
15.8
|
1.0
|
|
N
|
A:GLU184
|
4.7
|
13.4
|
1.0
|
|
N
|
A:GLY182
|
4.8
|
13.8
|
1.0
|
|
CA
|
A:TRP181
|
4.8
|
13.8
|
1.0
|
|
C9
|
A:KPB301
|
4.8
|
12.7
|
1.0
|
|
H81
|
A:KPB301
|
4.8
|
15.5
|
1.0
|
|
CB
|
A:GLU184
|
4.9
|
12.9
|
1.0
|
|
HA
|
A:ARG183
|
4.9
|
18.7
|
1.0
|
|
OE1
|
A:GLU184
|
4.9
|
15.4
|
1.0
|
|
O1
|
A:KPB301
|
5.0
|
13.5
|
1.0
|
|
H
|
A:GLY182
|
5.0
|
16.6
|
1.0
|
|
Reference:
M.L.Verteramo,
F.Zetterberg,
R.Kumar,
J.Wallerstein,
M.M.Ignjatovic,
H.Leffler,
U.Ryde,
D.T.Logan,
M.Akke,
U.J.Nilsson.
Thermodynamic Studies of Halogen-Bond Interactions in Galectin-3 To Be Published.
Page generated: Fri Aug 2 01:33:39 2024
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