Fluorine in PDB 7cxd: Xray Structure of Rat Galectin-3 Crd in Complex with Td-139 Belonging to P121 Space Group
Protein crystallography data
The structure of Xray Structure of Rat Galectin-3 Crd in Complex with Td-139 Belonging to P121 Space Group, PDB code: 7cxd
was solved by
A.Kumar,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
41.17 /
1.71
|
Space group
|
P 1 21 1
|
Cell size a, b, c (Å), α, β, γ (°)
|
67.241,
58.712,
70.773,
90,
113.85,
90
|
R / Rfree (%)
|
22.6 /
24.8
|
Other elements in 7cxd:
The structure of Xray Structure of Rat Galectin-3 Crd in Complex with Td-139 Belonging to P121 Space Group also contains other interesting chemical elements:
Fluorine Binding Sites:
The binding sites of Fluorine atom in the Xray Structure of Rat Galectin-3 Crd in Complex with Td-139 Belonging to P121 Space Group
(pdb code 7cxd). This binding sites where shown within
5.0 Angstroms radius around Fluorine atom.
In total 8 binding sites of Fluorine where determined in the
Xray Structure of Rat Galectin-3 Crd in Complex with Td-139 Belonging to P121 Space Group, PDB code: 7cxd:
Jump to Fluorine binding site number:
1;
2;
3;
4;
5;
6;
7;
8;
Fluorine binding site 1 out
of 8 in 7cxd
Go back to
Fluorine Binding Sites List in 7cxd
Fluorine binding site 1 out
of 8 in the Xray Structure of Rat Galectin-3 Crd in Complex with Td-139 Belonging to P121 Space Group
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 1 of Xray Structure of Rat Galectin-3 Crd in Complex with Td-139 Belonging to P121 Space Group within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F302
b:44.7
occ:1.00
|
F18
|
A:TD2302
|
0.0
|
44.7
|
1.0
|
C14
|
A:TD2302
|
1.3
|
34.7
|
1.0
|
C15
|
A:TD2302
|
2.4
|
29.6
|
1.0
|
C13
|
A:TD2302
|
2.4
|
29.5
|
1.0
|
H24
|
A:TD2302
|
2.6
|
29.4
|
1.0
|
H8
|
A:TD2302
|
2.6
|
29.4
|
1.0
|
O
|
A:HOH404
|
2.7
|
40.8
|
1.0
|
ND2
|
A:ASN178
|
2.9
|
56.5
|
1.0
|
OE1
|
A:GLU177
|
3.2
|
29.9
|
1.0
|
C12
|
A:TD2302
|
3.6
|
28.4
|
1.0
|
C16
|
A:TD2302
|
3.6
|
29.5
|
1.0
|
CD
|
A:GLU177
|
3.7
|
36.0
|
1.0
|
CG
|
A:ASN178
|
3.9
|
69.2
|
1.0
|
C17
|
A:TD2302
|
4.1
|
29.5
|
1.0
|
CB
|
A:ASN178
|
4.2
|
40.3
|
1.0
|
CG
|
A:GLU177
|
4.2
|
26.5
|
1.0
|
OE2
|
A:GLU177
|
4.3
|
30.2
|
1.0
|
NH1
|
A:ARG198
|
4.5
|
24.1
|
1.0
|
H25
|
A:TD2302
|
4.5
|
29.4
|
1.0
|
O
|
A:GLU177
|
4.6
|
39.9
|
1.0
|
C9
|
A:TD2302
|
4.8
|
26.2
|
1.0
|
C
|
A:GLU177
|
4.9
|
39.7
|
1.0
|
OD1
|
A:ASN178
|
5.0
|
70.7
|
1.0
|
H22
|
A:TD2302
|
5.0
|
29.4
|
1.0
|
|
Fluorine binding site 2 out
of 8 in 7cxd
Go back to
Fluorine Binding Sites List in 7cxd
Fluorine binding site 2 out
of 8 in the Xray Structure of Rat Galectin-3 Crd in Complex with Td-139 Belonging to P121 Space Group
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 2 of Xray Structure of Rat Galectin-3 Crd in Complex with Td-139 Belonging to P121 Space Group within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F302
b:41.0
occ:1.00
|
F28
|
A:TD2302
|
0.0
|
41.0
|
1.0
|
C26
|
A:TD2302
|
1.3
|
34.3
|
1.0
|
C27
|
A:TD2302
|
2.3
|
29.6
|
1.0
|
C25
|
A:TD2302
|
2.3
|
29.6
|
1.0
|
H30
|
A:TD2302
|
2.5
|
29.4
|
1.0
|
H29
|
A:TD2302
|
2.6
|
29.4
|
1.0
|
C22
|
A:TD2302
|
3.6
|
33.1
|
1.0
|
C24
|
A:TD2302
|
3.6
|
29.6
|
1.0
|
C23
|
A:TD2302
|
4.1
|
29.6
|
1.0
|
O
|
D:HOH477
|
4.2
|
42.6
|
1.0
|
H28
|
A:TD2302
|
4.5
|
29.4
|
1.0
|
C10
|
A:TD2302
|
4.8
|
33.3
|
1.0
|
CG2
|
A:ILE249
|
4.8
|
31.7
|
1.0
|
|
Fluorine binding site 3 out
of 8 in 7cxd
Go back to
Fluorine Binding Sites List in 7cxd
Fluorine binding site 3 out
of 8 in the Xray Structure of Rat Galectin-3 Crd in Complex with Td-139 Belonging to P121 Space Group
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 3 of Xray Structure of Rat Galectin-3 Crd in Complex with Td-139 Belonging to P121 Space Group within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F302
b:39.7
occ:1.00
|
F18
|
B:TD2302
|
0.0
|
39.7
|
1.0
|
C14
|
B:TD2302
|
1.3
|
33.2
|
1.0
|
C13
|
B:TD2302
|
2.3
|
29.4
|
1.0
|
C15
|
B:TD2302
|
2.4
|
29.5
|
1.0
|
H8
|
B:TD2302
|
2.5
|
29.4
|
1.0
|
H24
|
B:TD2302
|
2.6
|
29.4
|
1.0
|
O
|
B:HOH406
|
2.7
|
43.5
|
1.0
|
ND2
|
B:ASN178
|
3.0
|
51.5
|
1.0
|
OE1
|
B:GLU177
|
3.2
|
36.9
|
1.0
|
C12
|
B:TD2302
|
3.6
|
29.4
|
1.0
|
C16
|
B:TD2302
|
3.6
|
29.5
|
1.0
|
CD
|
B:GLU177
|
3.7
|
41.0
|
1.0
|
NH2
|
B:ARG180
|
3.8
|
44.7
|
1.0
|
C17
|
B:TD2302
|
4.1
|
29.5
|
1.0
|
CG
|
B:ASN178
|
4.1
|
57.8
|
1.0
|
OE2
|
B:GLU177
|
4.2
|
37.4
|
1.0
|
CG
|
B:GLU177
|
4.2
|
30.9
|
1.0
|
NH1
|
B:ARG198
|
4.5
|
31.6
|
1.0
|
H25
|
B:TD2302
|
4.5
|
29.4
|
1.0
|
CB
|
B:ASN178
|
4.5
|
35.3
|
1.0
|
C9
|
B:TD2302
|
4.8
|
28.6
|
1.0
|
H22
|
B:TD2302
|
4.8
|
29.4
|
1.0
|
CZ
|
B:ARG180
|
4.9
|
58.5
|
1.0
|
O
|
B:GLU177
|
4.9
|
32.9
|
1.0
|
|
Fluorine binding site 4 out
of 8 in 7cxd
Go back to
Fluorine Binding Sites List in 7cxd
Fluorine binding site 4 out
of 8 in the Xray Structure of Rat Galectin-3 Crd in Complex with Td-139 Belonging to P121 Space Group
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 4 of Xray Structure of Rat Galectin-3 Crd in Complex with Td-139 Belonging to P121 Space Group within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F302
b:46.5
occ:1.00
|
F28
|
B:TD2302
|
0.0
|
46.5
|
1.0
|
C26
|
B:TD2302
|
1.3
|
36.8
|
1.0
|
C27
|
B:TD2302
|
2.4
|
29.6
|
1.0
|
C25
|
B:TD2302
|
2.4
|
29.6
|
1.0
|
H30
|
B:TD2302
|
2.6
|
29.4
|
1.0
|
H29
|
B:TD2302
|
2.6
|
29.4
|
1.0
|
C22
|
B:TD2302
|
3.6
|
32.6
|
1.0
|
C24
|
B:TD2302
|
3.7
|
29.5
|
1.0
|
O
|
B:HOH462
|
3.8
|
37.2
|
1.0
|
CD1
|
B:ILE249
|
3.8
|
44.4
|
1.0
|
C23
|
B:TD2302
|
4.2
|
29.6
|
1.0
|
H28
|
B:TD2302
|
4.5
|
29.4
|
1.0
|
C10
|
B:TD2302
|
4.8
|
32.3
|
1.0
|
|
Fluorine binding site 5 out
of 8 in 7cxd
Go back to
Fluorine Binding Sites List in 7cxd
Fluorine binding site 5 out
of 8 in the Xray Structure of Rat Galectin-3 Crd in Complex with Td-139 Belonging to P121 Space Group
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 5 of Xray Structure of Rat Galectin-3 Crd in Complex with Td-139 Belonging to P121 Space Group within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
D:F303
b:33.4
occ:1.00
|
F18
|
D:TD2303
|
0.0
|
33.4
|
1.0
|
C14
|
D:TD2303
|
1.3
|
30.5
|
1.0
|
C13
|
D:TD2303
|
2.4
|
29.4
|
1.0
|
C15
|
D:TD2303
|
2.4
|
29.4
|
1.0
|
H8
|
D:TD2303
|
2.6
|
29.4
|
1.0
|
H24
|
D:TD2303
|
2.6
|
29.4
|
1.0
|
ND2
|
D:ASN178
|
2.8
|
29.8
|
1.0
|
O
|
D:HOH411
|
2.9
|
28.0
|
1.0
|
OE1
|
D:GLU177
|
3.0
|
26.0
|
1.0
|
CD
|
D:GLU177
|
3.4
|
28.8
|
1.0
|
C12
|
D:TD2303
|
3.6
|
26.2
|
1.0
|
C16
|
D:TD2303
|
3.6
|
29.5
|
1.0
|
CG
|
D:ASN178
|
3.8
|
40.1
|
1.0
|
CG
|
D:GLU177
|
3.8
|
25.1
|
1.0
|
OE2
|
D:GLU177
|
4.1
|
24.2
|
1.0
|
C17
|
D:TD2303
|
4.1
|
29.5
|
1.0
|
CB
|
D:ASN178
|
4.2
|
23.5
|
1.0
|
O
|
D:GLU177
|
4.5
|
25.1
|
1.0
|
H25
|
D:TD2303
|
4.5
|
29.4
|
1.0
|
NH1
|
D:ARG198
|
4.6
|
19.3
|
1.0
|
CB
|
D:GLU177
|
4.8
|
20.9
|
1.0
|
C
|
D:GLU177
|
4.8
|
26.6
|
1.0
|
OD1
|
D:ASN178
|
4.8
|
40.7
|
1.0
|
C9
|
D:TD2303
|
4.8
|
26.5
|
1.0
|
H22
|
D:TD2303
|
4.9
|
29.4
|
1.0
|
O
|
D:HOH475
|
4.9
|
26.2
|
1.0
|
|
Fluorine binding site 6 out
of 8 in 7cxd
Go back to
Fluorine Binding Sites List in 7cxd
Fluorine binding site 6 out
of 8 in the Xray Structure of Rat Galectin-3 Crd in Complex with Td-139 Belonging to P121 Space Group
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 6 of Xray Structure of Rat Galectin-3 Crd in Complex with Td-139 Belonging to P121 Space Group within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
D:F303
b:47.5
occ:1.00
|
F28
|
D:TD2303
|
0.0
|
47.5
|
1.0
|
C26
|
D:TD2303
|
1.3
|
37.0
|
1.0
|
C27
|
D:TD2303
|
2.3
|
29.7
|
1.0
|
C25
|
D:TD2303
|
2.4
|
29.6
|
1.0
|
H30
|
D:TD2303
|
2.5
|
29.4
|
1.0
|
H29
|
D:TD2303
|
2.7
|
29.4
|
1.0
|
C22
|
D:TD2303
|
3.6
|
32.0
|
1.0
|
C24
|
D:TD2303
|
3.6
|
29.6
|
1.0
|
C23
|
D:TD2303
|
4.1
|
29.6
|
1.0
|
CD1
|
D:ILE249
|
4.5
|
42.2
|
1.0
|
H28
|
D:TD2303
|
4.5
|
29.4
|
1.0
|
C10
|
D:TD2303
|
4.8
|
33.5
|
1.0
|
O
|
D:HOH425
|
4.8
|
40.9
|
1.0
|
N9
|
D:TD2303
|
5.0
|
37.5
|
1.0
|
|
Fluorine binding site 7 out
of 8 in 7cxd
Go back to
Fluorine Binding Sites List in 7cxd
Fluorine binding site 7 out
of 8 in the Xray Structure of Rat Galectin-3 Crd in Complex with Td-139 Belonging to P121 Space Group
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 7 of Xray Structure of Rat Galectin-3 Crd in Complex with Td-139 Belonging to P121 Space Group within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
E:F302
b:39.0
occ:1.00
|
F18
|
E:TD2302
|
0.0
|
39.0
|
1.0
|
C14
|
E:TD2302
|
1.3
|
32.5
|
1.0
|
C13
|
E:TD2302
|
2.3
|
29.5
|
1.0
|
C15
|
E:TD2302
|
2.4
|
29.6
|
1.0
|
H8
|
E:TD2302
|
2.5
|
29.4
|
1.0
|
ND2
|
E:ASN178
|
2.6
|
50.6
|
1.0
|
H24
|
E:TD2302
|
2.6
|
29.4
|
1.0
|
OE1
|
E:GLU177
|
3.2
|
30.7
|
1.0
|
CG
|
E:ASN178
|
3.3
|
59.9
|
1.0
|
O
|
E:HOH413
|
3.4
|
36.1
|
1.0
|
CD
|
E:GLU177
|
3.4
|
32.6
|
1.0
|
NH2
|
E:ARG180
|
3.4
|
44.0
|
1.0
|
CB
|
E:ASN178
|
3.5
|
27.7
|
1.0
|
C12
|
E:TD2302
|
3.6
|
28.4
|
1.0
|
CG
|
E:GLU177
|
3.6
|
21.9
|
1.0
|
C16
|
E:TD2302
|
3.6
|
29.5
|
1.0
|
OE2
|
E:GLU177
|
4.1
|
22.6
|
1.0
|
C17
|
E:TD2302
|
4.1
|
29.5
|
1.0
|
OD1
|
E:ASN178
|
4.2
|
60.0
|
1.0
|
O
|
E:GLU177
|
4.3
|
28.6
|
1.0
|
C
|
E:GLU177
|
4.4
|
28.8
|
1.0
|
H25
|
E:TD2302
|
4.5
|
29.4
|
1.0
|
N
|
E:ASN178
|
4.6
|
28.5
|
1.0
|
CZ
|
E:ARG180
|
4.6
|
70.4
|
1.0
|
CB
|
E:GLU177
|
4.6
|
23.5
|
1.0
|
CA
|
E:ASN178
|
4.7
|
28.1
|
1.0
|
C9
|
E:TD2302
|
4.8
|
28.9
|
1.0
|
NH1
|
E:ARG198
|
4.8
|
27.7
|
1.0
|
H22
|
E:TD2302
|
4.8
|
29.4
|
1.0
|
|
Fluorine binding site 8 out
of 8 in 7cxd
Go back to
Fluorine Binding Sites List in 7cxd
Fluorine binding site 8 out
of 8 in the Xray Structure of Rat Galectin-3 Crd in Complex with Td-139 Belonging to P121 Space Group
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 8 of Xray Structure of Rat Galectin-3 Crd in Complex with Td-139 Belonging to P121 Space Group within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
E:F302
b:47.0
occ:1.00
|
F28
|
E:TD2302
|
0.0
|
47.0
|
1.0
|
C26
|
E:TD2302
|
1.3
|
36.2
|
1.0
|
C27
|
E:TD2302
|
2.3
|
29.6
|
1.0
|
C25
|
E:TD2302
|
2.4
|
29.6
|
1.0
|
H30
|
E:TD2302
|
2.6
|
29.4
|
1.0
|
H29
|
E:TD2302
|
2.6
|
29.4
|
1.0
|
C22
|
E:TD2302
|
3.6
|
31.9
|
1.0
|
C24
|
E:TD2302
|
3.6
|
29.5
|
1.0
|
C23
|
E:TD2302
|
4.1
|
29.5
|
1.0
|
H28
|
E:TD2302
|
4.5
|
29.4
|
1.0
|
C10
|
E:TD2302
|
4.8
|
33.8
|
1.0
|
H23
|
E:TD2302
|
4.9
|
29.4
|
1.0
|
|
Reference:
A.Kumar,
M.Paul,
M.Panda,
S.Jayaram,
N.Kalidindi,
H.Sale,
M.Vetrichelvan,
A.Gupta,
A.Mathur,
B.Beno,
A.Regueiro-Ren,
D.Cheng,
M.Ramarao,
K.Ghosh.
Molecular Mechanism of Interspecies Differences in the Binding Affinity of TD139 to Galectin-3. Glycobiology 2021.
ISSN: ESSN 1460-2423
PubMed: 34228782
DOI: 10.1093/GLYCOB/CWAB072
Page generated: Fri Aug 2 06:18:29 2024
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