Fluorine in PDB 5xih: Crystal Structure of Toxoplasma Gondii Prolyl-Trna Synthetase (Tgprs) in Complex with Inhibitor 5
Enzymatic activity of Crystal Structure of Toxoplasma Gondii Prolyl-Trna Synthetase (Tgprs) in Complex with Inhibitor 5
All present enzymatic activity of Crystal Structure of Toxoplasma Gondii Prolyl-Trna Synthetase (Tgprs) in Complex with Inhibitor 5:
6.1.1.15;
Protein crystallography data
The structure of Crystal Structure of Toxoplasma Gondii Prolyl-Trna Synthetase (Tgprs) in Complex with Inhibitor 5, PDB code: 5xih
was solved by
V.Jain,
Y.Manickam,
A.Sharma,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
|
Resolution Low / High (Å)
|
47.06 /
2.20
|
|
Space group
|
P 1
|
|
Cell size a, b, c (Å), α, β, γ (°)
|
76.710,
90.763,
93.034,
89.71,
80.58,
75.77
|
|
R / Rfree (%)
|
17.6 /
22.6
|
Other elements in 5xih:
The structure of Crystal Structure of Toxoplasma Gondii Prolyl-Trna Synthetase (Tgprs) in Complex with Inhibitor 5 also contains other interesting chemical elements:
Fluorine Binding Sites:
Pages:
>>> Page 1 <<<
Page 2, Binding sites: 11 -
16;
Binding sites:
The binding sites of Fluorine atom in the Crystal Structure of Toxoplasma Gondii Prolyl-Trna Synthetase (Tgprs) in Complex with Inhibitor 5
(pdb code 5xih). This binding sites where shown within
5.0 Angstroms radius around Fluorine atom.
In total 16 binding sites of Fluorine where determined in the
Crystal Structure of Toxoplasma Gondii Prolyl-Trna Synthetase (Tgprs) in Complex with Inhibitor 5, PDB code: 5xih:
Jump to Fluorine binding site number:
1;
2;
3;
4;
5;
6;
7;
8;
9;
10;
Fluorine binding site 1 out
of 16 in 5xih
Go back to
Fluorine Binding Sites List in 5xih
Fluorine binding site 1 out
of 16 in the Crystal Structure of Toxoplasma Gondii Prolyl-Trna Synthetase (Tgprs) in Complex with Inhibitor 5
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 1 of Crystal Structure of Toxoplasma Gondii Prolyl-Trna Synthetase (Tgprs) in Complex with Inhibitor 5 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F1004
b:14.4
occ:0.50
|
F40
|
A:86U1004
|
0.0
|
14.4
|
0.5
|
|
F40
|
A:86U1004
|
0.4
|
27.0
|
0.5
|
|
C03
|
A:86U1004
|
1.2
|
26.8
|
0.5
|
|
C03
|
A:86U1004
|
1.3
|
14.3
|
0.5
|
|
C02
|
A:86U1004
|
2.1
|
27.0
|
0.5
|
|
C05
|
A:86U1004
|
2.4
|
26.7
|
0.5
|
|
C05
|
A:86U1004
|
2.4
|
13.9
|
0.5
|
|
C02
|
A:86U1004
|
2.4
|
14.3
|
0.5
|
|
F41
|
A:86U1004
|
2.5
|
24.9
|
0.5
|
|
F41
|
A:86U1004
|
2.7
|
13.6
|
0.5
|
|
CG
|
A:PRO438
|
3.1
|
16.3
|
1.0
|
|
C24
|
A:86U1004
|
3.4
|
26.5
|
0.5
|
|
C06
|
A:86U1004
|
3.6
|
27.2
|
0.5
|
|
CG2
|
A:VAL419
|
3.6
|
20.2
|
1.0
|
|
C06
|
A:86U1004
|
3.6
|
13.4
|
0.5
|
|
C24
|
A:86U1004
|
3.6
|
13.6
|
0.5
|
|
O
|
A:HOH1302
|
3.8
|
36.3
|
1.0
|
|
CB
|
A:PRO438
|
3.9
|
16.9
|
1.0
|
|
CB
|
A:PHE415
|
3.9
|
36.7
|
1.0
|
|
O
|
A:HOH1275
|
3.9
|
33.7
|
1.0
|
|
C07
|
A:86U1004
|
4.0
|
27.3
|
0.5
|
|
C07
|
A:86U1004
|
4.1
|
13.8
|
0.5
|
|
O
|
A:HOH1304
|
4.3
|
27.5
|
1.0
|
|
CD1
|
A:LEU405
|
4.3
|
23.2
|
1.0
|
|
CD
|
A:PRO438
|
4.4
|
16.5
|
1.0
|
|
O
|
A:PHE415
|
4.7
|
28.2
|
1.0
|
|
CG
|
A:PHE415
|
4.7
|
34.4
|
1.0
|
|
C
|
A:PHE415
|
4.8
|
33.4
|
1.0
|
|
C22
|
A:86U1004
|
4.8
|
27.6
|
0.5
|
|
C22
|
A:86U1004
|
4.8
|
13.0
|
0.5
|
|
CD2
|
A:LEU405
|
4.9
|
23.6
|
1.0
|
|
CG
|
A:LEU405
|
5.0
|
26.7
|
1.0
|
|
CB
|
A:VAL419
|
5.0
|
17.7
|
1.0
|
|
Fluorine binding site 2 out
of 16 in 5xih
Go back to
Fluorine Binding Sites List in 5xih
Fluorine binding site 2 out
of 16 in the Crystal Structure of Toxoplasma Gondii Prolyl-Trna Synthetase (Tgprs) in Complex with Inhibitor 5
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 2 of Crystal Structure of Toxoplasma Gondii Prolyl-Trna Synthetase (Tgprs) in Complex with Inhibitor 5 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F1004
b:27.0
occ:0.50
|
F40
|
A:86U1004
|
0.0
|
27.0
|
0.5
|
|
F40
|
A:86U1004
|
0.4
|
14.4
|
0.5
|
|
C03
|
A:86U1004
|
1.4
|
26.8
|
0.5
|
|
C03
|
A:86U1004
|
1.5
|
14.3
|
0.5
|
|
C02
|
A:86U1004
|
2.4
|
27.0
|
0.5
|
|
C05
|
A:86U1004
|
2.4
|
26.7
|
0.5
|
|
C05
|
A:86U1004
|
2.4
|
13.9
|
0.5
|
|
C02
|
A:86U1004
|
2.6
|
14.3
|
0.5
|
|
F41
|
A:86U1004
|
2.7
|
24.9
|
0.5
|
|
F41
|
A:86U1004
|
3.0
|
13.6
|
0.5
|
|
O
|
A:HOH1302
|
3.4
|
36.3
|
1.0
|
|
CG
|
A:PRO438
|
3.5
|
16.3
|
1.0
|
|
C06
|
A:86U1004
|
3.6
|
27.2
|
0.5
|
|
O
|
A:HOH1275
|
3.6
|
33.7
|
1.0
|
|
C24
|
A:86U1004
|
3.6
|
26.5
|
0.5
|
|
CG2
|
A:VAL419
|
3.7
|
20.2
|
1.0
|
|
CB
|
A:PHE415
|
3.7
|
36.7
|
1.0
|
|
C06
|
A:86U1004
|
3.7
|
13.4
|
0.5
|
|
C24
|
A:86U1004
|
3.8
|
13.6
|
0.5
|
|
C07
|
A:86U1004
|
4.1
|
27.3
|
0.5
|
|
O
|
A:HOH1304
|
4.2
|
27.5
|
1.0
|
|
CD1
|
A:LEU405
|
4.2
|
23.2
|
1.0
|
|
CB
|
A:PRO438
|
4.3
|
16.9
|
1.0
|
|
C07
|
A:86U1004
|
4.3
|
13.8
|
0.5
|
|
CG
|
A:PHE415
|
4.5
|
34.4
|
1.0
|
|
O
|
A:PHE415
|
4.6
|
28.2
|
1.0
|
|
C
|
A:PHE415
|
4.6
|
33.4
|
1.0
|
|
CD
|
A:PRO438
|
4.8
|
16.5
|
1.0
|
|
CD2
|
A:PHE415
|
4.8
|
36.3
|
1.0
|
|
CA
|
A:PHE415
|
4.8
|
38.9
|
1.0
|
|
C22
|
A:86U1004
|
4.8
|
27.6
|
0.5
|
|
CD2
|
A:LEU405
|
4.9
|
23.6
|
1.0
|
|
C22
|
A:86U1004
|
4.9
|
13.0
|
0.5
|
|
CG
|
A:LEU405
|
4.9
|
26.7
|
1.0
|
|
Fluorine binding site 3 out
of 16 in 5xih
Go back to
Fluorine Binding Sites List in 5xih
Fluorine binding site 3 out
of 16 in the Crystal Structure of Toxoplasma Gondii Prolyl-Trna Synthetase (Tgprs) in Complex with Inhibitor 5
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 3 of Crystal Structure of Toxoplasma Gondii Prolyl-Trna Synthetase (Tgprs) in Complex with Inhibitor 5 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F1004
b:13.6
occ:0.50
|
F41
|
A:86U1004
|
0.0
|
13.6
|
0.5
|
|
F41
|
A:86U1004
|
0.3
|
24.9
|
0.5
|
|
C02
|
A:86U1004
|
1.4
|
14.3
|
0.5
|
|
C02
|
A:86U1004
|
1.4
|
27.0
|
0.5
|
|
C24
|
A:86U1004
|
2.2
|
26.5
|
0.5
|
|
C03
|
A:86U1004
|
2.4
|
14.3
|
0.5
|
|
C24
|
A:86U1004
|
2.4
|
13.6
|
0.5
|
|
C03
|
A:86U1004
|
2.5
|
26.8
|
0.5
|
|
F40
|
A:86U1004
|
2.7
|
14.4
|
0.5
|
|
F40
|
A:86U1004
|
3.0
|
27.0
|
0.5
|
|
CB
|
A:PRO438
|
3.3
|
16.9
|
1.0
|
|
CG2
|
A:VAL419
|
3.5
|
20.2
|
1.0
|
|
CB
|
A:GLU418
|
3.5
|
23.0
|
1.0
|
|
O
|
A:PHE415
|
3.5
|
28.2
|
1.0
|
|
C07
|
A:86U1004
|
3.5
|
27.3
|
0.5
|
|
C05
|
A:86U1004
|
3.6
|
13.9
|
0.5
|
|
C07
|
A:86U1004
|
3.6
|
13.8
|
0.5
|
|
CG
|
A:PRO438
|
3.7
|
16.3
|
1.0
|
|
C05
|
A:86U1004
|
3.7
|
26.7
|
0.5
|
|
OE1
|
A:GLU418
|
3.9
|
23.6
|
1.0
|
|
C
|
A:GLU418
|
4.0
|
20.0
|
1.0
|
|
N
|
A:VAL419
|
4.0
|
19.3
|
1.0
|
|
CB
|
A:PHE415
|
4.1
|
36.7
|
1.0
|
|
C06
|
A:86U1004
|
4.1
|
27.2
|
0.5
|
|
C06
|
A:86U1004
|
4.1
|
13.4
|
0.5
|
|
CA
|
A:GLU418
|
4.3
|
21.5
|
1.0
|
|
C
|
A:PHE415
|
4.3
|
33.4
|
1.0
|
|
O
|
A:GLU418
|
4.3
|
19.8
|
1.0
|
|
CA
|
A:VAL419
|
4.3
|
18.7
|
1.0
|
|
CG
|
A:ARG470
|
4.5
|
18.9
|
1.0
|
|
CB
|
A:VAL419
|
4.5
|
17.7
|
1.0
|
|
N08
|
A:86U1004
|
4.6
|
28.4
|
0.5
|
|
CG
|
A:GLU418
|
4.6
|
23.6
|
1.0
|
|
CD
|
A:GLU418
|
4.7
|
25.1
|
1.0
|
|
CA
|
A:PHE415
|
4.7
|
38.9
|
1.0
|
|
CA
|
A:PRO438
|
4.8
|
16.7
|
1.0
|
|
N08
|
A:86U1004
|
4.8
|
13.8
|
0.5
|
|
N
|
A:GLU418
|
4.8
|
21.7
|
1.0
|
|
CG
|
A:PHE415
|
4.8
|
34.4
|
1.0
|
|
CD
|
A:ARG470
|
5.0
|
19.1
|
1.0
|
|
Fluorine binding site 4 out
of 16 in 5xih
Go back to
Fluorine Binding Sites List in 5xih
Fluorine binding site 4 out
of 16 in the Crystal Structure of Toxoplasma Gondii Prolyl-Trna Synthetase (Tgprs) in Complex with Inhibitor 5
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 4 of Crystal Structure of Toxoplasma Gondii Prolyl-Trna Synthetase (Tgprs) in Complex with Inhibitor 5 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F1004
b:24.9
occ:0.50
|
F41
|
A:86U1004
|
0.0
|
24.9
|
0.5
|
|
F41
|
A:86U1004
|
0.3
|
13.6
|
0.5
|
|
C02
|
A:86U1004
|
1.4
|
27.0
|
0.5
|
|
C02
|
A:86U1004
|
1.4
|
14.3
|
0.5
|
|
C03
|
A:86U1004
|
2.3
|
14.3
|
0.5
|
|
C03
|
A:86U1004
|
2.4
|
26.8
|
0.5
|
|
C24
|
A:86U1004
|
2.4
|
26.5
|
0.5
|
|
F40
|
A:86U1004
|
2.5
|
14.4
|
0.5
|
|
C24
|
A:86U1004
|
2.5
|
13.6
|
0.5
|
|
F40
|
A:86U1004
|
2.7
|
27.0
|
0.5
|
|
CG2
|
A:VAL419
|
3.2
|
20.2
|
1.0
|
|
O
|
A:PHE415
|
3.3
|
28.2
|
1.0
|
|
CB
|
A:PRO438
|
3.4
|
16.9
|
1.0
|
|
C05
|
A:86U1004
|
3.6
|
13.9
|
0.5
|
|
C05
|
A:86U1004
|
3.6
|
26.7
|
0.5
|
|
C07
|
A:86U1004
|
3.6
|
27.3
|
0.5
|
|
CB
|
A:GLU418
|
3.6
|
23.0
|
1.0
|
|
CG
|
A:PRO438
|
3.7
|
16.3
|
1.0
|
|
C07
|
A:86U1004
|
3.8
|
13.8
|
0.5
|
|
CB
|
A:PHE415
|
3.9
|
36.7
|
1.0
|
|
N
|
A:VAL419
|
4.0
|
19.3
|
1.0
|
|
C
|
A:GLU418
|
4.0
|
20.0
|
1.0
|
|
C
|
A:PHE415
|
4.1
|
33.4
|
1.0
|
|
OE1
|
A:GLU418
|
4.1
|
23.6
|
1.0
|
|
C06
|
A:86U1004
|
4.1
|
27.2
|
0.5
|
|
C06
|
A:86U1004
|
4.1
|
13.4
|
0.5
|
|
CA
|
A:VAL419
|
4.3
|
18.7
|
1.0
|
|
CA
|
A:GLU418
|
4.3
|
21.5
|
1.0
|
|
CB
|
A:VAL419
|
4.4
|
17.7
|
1.0
|
|
O
|
A:GLU418
|
4.4
|
19.8
|
1.0
|
|
CA
|
A:PHE415
|
4.5
|
38.9
|
1.0
|
|
CG
|
A:PHE415
|
4.7
|
34.4
|
1.0
|
|
N
|
A:GLU418
|
4.8
|
21.7
|
1.0
|
|
CG
|
A:GLU418
|
4.8
|
23.6
|
1.0
|
|
N08
|
A:86U1004
|
4.8
|
28.4
|
0.5
|
|
CG
|
A:ARG470
|
4.9
|
18.9
|
1.0
|
|
CD
|
A:GLU418
|
4.9
|
25.1
|
1.0
|
|
CA
|
A:PRO438
|
4.9
|
16.7
|
1.0
|
|
N08
|
A:86U1004
|
5.0
|
13.8
|
0.5
|
|
Fluorine binding site 5 out
of 16 in 5xih
Go back to
Fluorine Binding Sites List in 5xih
Fluorine binding site 5 out
of 16 in the Crystal Structure of Toxoplasma Gondii Prolyl-Trna Synthetase (Tgprs) in Complex with Inhibitor 5
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 5 of Crystal Structure of Toxoplasma Gondii Prolyl-Trna Synthetase (Tgprs) in Complex with Inhibitor 5 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F1004
b:21.7
occ:0.50
|
F40
|
B:86U1004
|
0.0
|
21.7
|
0.5
|
|
F40
|
B:86U1004
|
0.9
|
22.2
|
0.5
|
|
C03
|
B:86U1004
|
1.2
|
21.9
|
0.5
|
|
C03
|
B:86U1004
|
1.4
|
19.3
|
0.5
|
|
C05
|
B:86U1004
|
1.7
|
21.6
|
0.5
|
|
C05
|
B:86U1004
|
2.4
|
18.7
|
0.5
|
|
C02
|
B:86U1004
|
2.4
|
19.0
|
0.5
|
|
C02
|
B:86U1004
|
2.5
|
21.5
|
0.5
|
|
F41
|
B:86U1004
|
2.7
|
18.0
|
0.5
|
|
C06
|
B:86U1004
|
3.1
|
22.9
|
0.5
|
|
O
|
B:HOH1224
|
3.2
|
42.5
|
1.0
|
|
F41
|
B:86U1004
|
3.3
|
20.2
|
0.5
|
|
CG
|
B:PRO438
|
3.5
|
21.4
|
1.0
|
|
C24
|
B:86U1004
|
3.6
|
21.7
|
0.5
|
|
C06
|
B:86U1004
|
3.6
|
18.9
|
0.5
|
|
C24
|
B:86U1004
|
3.6
|
18.6
|
0.5
|
|
CB
|
B:PHE415
|
3.7
|
42.5
|
1.0
|
|
C07
|
B:86U1004
|
3.8
|
23.1
|
0.5
|
|
O
|
B:HOH1217
|
4.0
|
29.6
|
1.0
|
|
C07
|
B:86U1004
|
4.1
|
19.3
|
0.5
|
|
C22
|
B:86U1004
|
4.1
|
23.3
|
0.5
|
|
CB
|
B:PRO438
|
4.2
|
20.8
|
1.0
|
|
CG2
|
B:VAL419
|
4.3
|
20.8
|
1.0
|
|
O23
|
B:86U1004
|
4.3
|
24.5
|
0.5
|
|
CD1
|
B:LEU405
|
4.3
|
29.3
|
1.0
|
|
CG
|
B:PHE415
|
4.3
|
38.4
|
1.0
|
|
CD2
|
B:PHE415
|
4.6
|
37.1
|
1.0
|
|
C
|
B:PHE415
|
4.8
|
40.0
|
1.0
|
|
O
|
B:PHE415
|
4.8
|
34.1
|
1.0
|
|
CD
|
B:PRO438
|
4.8
|
20.9
|
1.0
|
|
CA
|
B:PHE415
|
4.8
|
43.5
|
1.0
|
|
CG2
|
B:THR439
|
4.8
|
19.2
|
1.0
|
|
C22
|
B:86U1004
|
4.8
|
18.2
|
0.5
|
|
O
|
B:HOH1213
|
4.9
|
38.9
|
1.0
|
|
Fluorine binding site 6 out
of 16 in 5xih
Go back to
Fluorine Binding Sites List in 5xih
Fluorine binding site 6 out
of 16 in the Crystal Structure of Toxoplasma Gondii Prolyl-Trna Synthetase (Tgprs) in Complex with Inhibitor 5
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 6 of Crystal Structure of Toxoplasma Gondii Prolyl-Trna Synthetase (Tgprs) in Complex with Inhibitor 5 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F1004
b:22.2
occ:0.50
|
F40
|
B:86U1004
|
0.0
|
22.2
|
0.5
|
|
F40
|
B:86U1004
|
0.9
|
21.7
|
0.5
|
|
C03
|
B:86U1004
|
1.4
|
21.9
|
0.5
|
|
C03
|
B:86U1004
|
1.8
|
19.3
|
0.5
|
|
F41
|
B:86U1004
|
2.3
|
18.0
|
0.5
|
|
C02
|
B:86U1004
|
2.3
|
19.0
|
0.5
|
|
C05
|
B:86U1004
|
2.4
|
21.6
|
0.5
|
|
C02
|
B:86U1004
|
2.4
|
21.5
|
0.5
|
|
F41
|
B:86U1004
|
2.7
|
20.2
|
0.5
|
|
C05
|
B:86U1004
|
3.0
|
18.7
|
0.5
|
|
CG
|
B:PRO438
|
3.2
|
21.4
|
1.0
|
|
O
|
B:HOH1224
|
3.4
|
42.5
|
1.0
|
|
CG2
|
B:VAL419
|
3.4
|
20.8
|
1.0
|
|
C06
|
B:86U1004
|
3.6
|
22.9
|
0.5
|
|
C24
|
B:86U1004
|
3.6
|
21.7
|
0.5
|
|
C24
|
B:86U1004
|
3.7
|
18.6
|
0.5
|
|
CB
|
B:PRO438
|
3.8
|
20.8
|
1.0
|
|
CB
|
B:PHE415
|
3.9
|
42.5
|
1.0
|
|
C07
|
B:86U1004
|
4.1
|
23.1
|
0.5
|
|
C06
|
B:86U1004
|
4.2
|
18.9
|
0.5
|
|
CD1
|
B:LEU405
|
4.2
|
29.3
|
1.0
|
|
O
|
B:PHE415
|
4.4
|
34.1
|
1.0
|
|
C07
|
B:86U1004
|
4.4
|
19.3
|
0.5
|
|
CD
|
B:PRO438
|
4.5
|
20.9
|
1.0
|
|
C
|
B:PHE415
|
4.5
|
40.0
|
1.0
|
|
O
|
B:HOH1217
|
4.6
|
29.6
|
1.0
|
|
CG
|
B:PHE415
|
4.7
|
38.4
|
1.0
|
|
CA
|
B:PHE415
|
4.8
|
43.5
|
1.0
|
|
O
|
B:HOH1213
|
4.8
|
38.9
|
1.0
|
|
C22
|
B:86U1004
|
4.8
|
23.3
|
0.5
|
|
CB
|
B:VAL419
|
4.9
|
23.1
|
1.0
|
|
CD2
|
B:LEU405
|
4.9
|
33.5
|
1.0
|
|
Fluorine binding site 7 out
of 16 in 5xih
Go back to
Fluorine Binding Sites List in 5xih
Fluorine binding site 7 out
of 16 in the Crystal Structure of Toxoplasma Gondii Prolyl-Trna Synthetase (Tgprs) in Complex with Inhibitor 5
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 7 of Crystal Structure of Toxoplasma Gondii Prolyl-Trna Synthetase (Tgprs) in Complex with Inhibitor 5 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F1004
b:18.0
occ:0.50
|
F41
|
B:86U1004
|
0.0
|
18.0
|
0.5
|
|
F41
|
B:86U1004
|
0.5
|
20.2
|
0.5
|
|
C02
|
B:86U1004
|
1.0
|
21.5
|
0.5
|
|
C02
|
B:86U1004
|
1.4
|
19.0
|
0.5
|
|
C03
|
B:86U1004
|
1.9
|
21.9
|
0.5
|
|
F40
|
B:86U1004
|
2.3
|
22.2
|
0.5
|
|
C24
|
B:86U1004
|
2.3
|
21.7
|
0.5
|
|
C03
|
B:86U1004
|
2.4
|
19.3
|
0.5
|
|
C24
|
B:86U1004
|
2.4
|
18.6
|
0.5
|
|
F40
|
B:86U1004
|
2.7
|
21.7
|
0.5
|
|
C05
|
B:86U1004
|
3.2
|
21.6
|
0.5
|
|
O
|
B:PHE415
|
3.3
|
34.1
|
1.0
|
|
CB
|
B:PRO438
|
3.4
|
20.8
|
1.0
|
|
C07
|
B:86U1004
|
3.4
|
23.1
|
0.5
|
|
CG2
|
B:VAL419
|
3.6
|
20.8
|
1.0
|
|
C05
|
B:86U1004
|
3.6
|
18.7
|
0.5
|
|
C07
|
B:86U1004
|
3.6
|
19.3
|
0.5
|
|
CG
|
B:PRO438
|
3.6
|
21.4
|
1.0
|
|
C06
|
B:86U1004
|
3.8
|
22.9
|
0.5
|
|
CB
|
B:PHE415
|
3.8
|
42.5
|
1.0
|
|
CB
|
B:GLU418
|
3.9
|
23.9
|
1.0
|
|
C
|
B:PHE415
|
3.9
|
40.0
|
1.0
|
|
C06
|
B:86U1004
|
4.1
|
18.9
|
0.5
|
|
OE1
|
B:GLU418
|
4.2
|
24.5
|
1.0
|
|
CA
|
B:PHE415
|
4.2
|
43.5
|
1.0
|
|
N
|
B:VAL419
|
4.3
|
22.5
|
1.0
|
|
C
|
B:GLU418
|
4.4
|
24.1
|
1.0
|
|
CG
|
B:PHE415
|
4.5
|
38.4
|
1.0
|
|
CA
|
B:GLU418
|
4.6
|
25.0
|
1.0
|
|
N08
|
B:86U1004
|
4.7
|
23.4
|
0.5
|
|
CA
|
B:VAL419
|
4.7
|
21.5
|
1.0
|
|
CB
|
B:VAL419
|
4.8
|
23.1
|
1.0
|
|
CD1
|
B:PHE415
|
4.8
|
39.1
|
1.0
|
|
N08
|
B:86U1004
|
4.8
|
19.1
|
0.5
|
|
O
|
B:GLU418
|
4.9
|
25.1
|
1.0
|
|
CA
|
B:PRO438
|
4.9
|
19.8
|
1.0
|
|
CG
|
B:ARG470
|
4.9
|
21.2
|
1.0
|
|
N
|
B:SER416
|
4.9
|
33.4
|
1.0
|
|
CG
|
B:GLU418
|
5.0
|
26.7
|
1.0
|
|
N
|
B:GLU418
|
5.0
|
24.3
|
1.0
|
|
CD
|
B:GLU418
|
5.0
|
27.5
|
1.0
|
|
Fluorine binding site 8 out
of 16 in 5xih
Go back to
Fluorine Binding Sites List in 5xih
Fluorine binding site 8 out
of 16 in the Crystal Structure of Toxoplasma Gondii Prolyl-Trna Synthetase (Tgprs) in Complex with Inhibitor 5
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 8 of Crystal Structure of Toxoplasma Gondii Prolyl-Trna Synthetase (Tgprs) in Complex with Inhibitor 5 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F1004
b:20.2
occ:0.50
|
F41
|
B:86U1004
|
0.0
|
20.2
|
0.5
|
|
F41
|
B:86U1004
|
0.5
|
18.0
|
0.5
|
|
C02
|
B:86U1004
|
1.4
|
21.5
|
0.5
|
|
C02
|
B:86U1004
|
1.7
|
19.0
|
0.5
|
|
C03
|
B:86U1004
|
2.4
|
21.9
|
0.5
|
|
C24
|
B:86U1004
|
2.4
|
21.7
|
0.5
|
|
C24
|
B:86U1004
|
2.5
|
18.6
|
0.5
|
|
F40
|
B:86U1004
|
2.7
|
22.2
|
0.5
|
|
C03
|
B:86U1004
|
2.8
|
19.3
|
0.5
|
|
O
|
B:PHE415
|
3.2
|
34.1
|
1.0
|
|
F40
|
B:86U1004
|
3.3
|
21.7
|
0.5
|
|
CB
|
B:PRO438
|
3.4
|
20.8
|
1.0
|
|
CB
|
B:GLU418
|
3.4
|
23.9
|
1.0
|
|
CG2
|
B:VAL419
|
3.6
|
20.8
|
1.0
|
|
C05
|
B:86U1004
|
3.6
|
21.6
|
0.5
|
|
C07
|
B:86U1004
|
3.6
|
23.1
|
0.5
|
|
C07
|
B:86U1004
|
3.8
|
19.3
|
0.5
|
|
CG
|
B:PRO438
|
3.8
|
21.4
|
1.0
|
|
OE1
|
B:GLU418
|
3.8
|
24.5
|
1.0
|
|
C
|
B:PHE415
|
4.0
|
40.0
|
1.0
|
|
C
|
B:GLU418
|
4.0
|
24.1
|
1.0
|
|
N
|
B:VAL419
|
4.0
|
22.5
|
1.0
|
|
CB
|
B:PHE415
|
4.1
|
42.5
|
1.0
|
|
C05
|
B:86U1004
|
4.1
|
18.7
|
0.5
|
|
C06
|
B:86U1004
|
4.1
|
22.9
|
0.5
|
|
CA
|
B:GLU418
|
4.2
|
25.0
|
1.0
|
|
CA
|
B:PHE415
|
4.4
|
43.5
|
1.0
|
|
O
|
B:GLU418
|
4.4
|
25.1
|
1.0
|
|
C06
|
B:86U1004
|
4.4
|
18.9
|
0.5
|
|
CA
|
B:VAL419
|
4.5
|
21.5
|
1.0
|
|
CG
|
B:GLU418
|
4.5
|
26.7
|
1.0
|
|
CG
|
B:ARG470
|
4.6
|
21.2
|
1.0
|
|
CD
|
B:GLU418
|
4.6
|
27.5
|
1.0
|
|
N
|
B:GLU418
|
4.7
|
24.3
|
1.0
|
|
CB
|
B:VAL419
|
4.7
|
23.1
|
1.0
|
|
CG
|
B:PHE415
|
4.8
|
38.4
|
1.0
|
|
N08
|
B:86U1004
|
4.8
|
23.4
|
0.5
|
|
N08
|
B:86U1004
|
4.9
|
19.1
|
0.5
|
|
CA
|
B:PRO438
|
4.9
|
19.8
|
1.0
|
|
CD1
|
B:PHE415
|
4.9
|
39.1
|
1.0
|
|
Fluorine binding site 9 out
of 16 in 5xih
Go back to
Fluorine Binding Sites List in 5xih
Fluorine binding site 9 out
of 16 in the Crystal Structure of Toxoplasma Gondii Prolyl-Trna Synthetase (Tgprs) in Complex with Inhibitor 5
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 9 of Crystal Structure of Toxoplasma Gondii Prolyl-Trna Synthetase (Tgprs) in Complex with Inhibitor 5 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:F1004
b:19.0
occ:0.50
|
F40
|
C:86U1004
|
0.0
|
19.0
|
0.5
|
|
F40
|
C:86U1004
|
0.9
|
21.9
|
0.5
|
|
C03
|
C:86U1004
|
1.3
|
17.5
|
0.5
|
|
C03
|
C:86U1004
|
1.6
|
22.4
|
0.5
|
|
C05
|
C:86U1004
|
2.0
|
22.2
|
0.5
|
|
C05
|
C:86U1004
|
2.4
|
17.1
|
0.5
|
|
C02
|
C:86U1004
|
2.4
|
17.4
|
0.5
|
|
F41
|
C:86U1004
|
2.7
|
16.8
|
0.5
|
|
C02
|
C:86U1004
|
2.9
|
21.7
|
0.5
|
|
C06
|
C:86U1004
|
3.4
|
22.8
|
0.5
|
|
CG
|
C:PRO438
|
3.5
|
17.7
|
1.0
|
|
O
|
C:HOH1270
|
3.5
|
31.4
|
1.0
|
|
F41
|
C:86U1004
|
3.6
|
21.1
|
0.5
|
|
C06
|
C:86U1004
|
3.6
|
16.4
|
0.5
|
|
C24
|
C:86U1004
|
3.6
|
16.2
|
0.5
|
|
CB
|
C:PHE415
|
3.8
|
36.8
|
1.0
|
|
C24
|
C:86U1004
|
4.0
|
21.3
|
0.5
|
|
CG2
|
C:VAL419
|
4.1
|
18.5
|
1.0
|
|
C07
|
C:86U1004
|
4.1
|
16.6
|
0.5
|
|
CD1
|
C:LEU405
|
4.1
|
21.7
|
1.0
|
|
C07
|
C:86U1004
|
4.2
|
23.2
|
0.5
|
|
CB
|
C:PRO438
|
4.4
|
18.2
|
1.0
|
|
C22
|
C:86U1004
|
4.4
|
24.6
|
0.5
|
|
O23
|
C:86U1004
|
4.4
|
23.4
|
0.5
|
|
CG
|
C:PHE415
|
4.5
|
33.8
|
1.0
|
|
CD
|
C:PRO438
|
4.7
|
17.8
|
1.0
|
|
CD2
|
C:PHE415
|
4.8
|
34.0
|
1.0
|
|
CG2
|
C:THR439
|
4.8
|
18.6
|
1.0
|
|
C22
|
C:86U1004
|
4.8
|
16.4
|
0.5
|
|
CG
|
C:LEU405
|
4.9
|
21.4
|
1.0
|
|
Fluorine binding site 10 out
of 16 in 5xih
Go back to
Fluorine Binding Sites List in 5xih
Fluorine binding site 10 out
of 16 in the Crystal Structure of Toxoplasma Gondii Prolyl-Trna Synthetase (Tgprs) in Complex with Inhibitor 5
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 10 of Crystal Structure of Toxoplasma Gondii Prolyl-Trna Synthetase (Tgprs) in Complex with Inhibitor 5 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:F1004
b:21.9
occ:0.50
|
F40
|
C:86U1004
|
0.0
|
21.9
|
0.5
|
|
F40
|
C:86U1004
|
0.9
|
19.0
|
0.5
|
|
C03
|
C:86U1004
|
1.3
|
22.4
|
0.5
|
|
C03
|
C:86U1004
|
1.5
|
17.5
|
0.5
|
|
F41
|
C:86U1004
|
1.9
|
16.8
|
0.5
|
|
C02
|
C:86U1004
|
1.9
|
17.4
|
0.5
|
|
C05
|
C:86U1004
|
2.4
|
22.2
|
0.5
|
|
C02
|
C:86U1004
|
2.4
|
21.7
|
0.5
|
|
F41
|
C:86U1004
|
2.7
|
21.1
|
0.5
|
|
C05
|
C:86U1004
|
2.9
|
17.1
|
0.5
|
|
CG
|
C:PRO438
|
3.1
|
17.7
|
1.0
|
|
C24
|
C:86U1004
|
3.3
|
16.2
|
0.5
|
|
CG2
|
C:VAL419
|
3.3
|
18.5
|
1.0
|
|
C06
|
C:86U1004
|
3.6
|
22.8
|
0.5
|
|
C24
|
C:86U1004
|
3.6
|
21.3
|
0.5
|
|
CB
|
C:PHE415
|
3.8
|
36.8
|
1.0
|
|
CB
|
C:PRO438
|
3.9
|
18.2
|
1.0
|
|
C06
|
C:86U1004
|
3.9
|
16.4
|
0.5
|
|
C07
|
C:86U1004
|
4.1
|
16.6
|
0.5
|
|
C07
|
C:86U1004
|
4.1
|
23.2
|
0.5
|
|
O
|
C:HOH1270
|
4.4
|
31.4
|
1.0
|
|
O
|
C:PHE415
|
4.4
|
30.1
|
1.0
|
|
CD
|
C:PRO438
|
4.4
|
17.8
|
1.0
|
|
CD1
|
C:LEU405
|
4.5
|
21.7
|
1.0
|
|
CG
|
C:PHE415
|
4.6
|
33.8
|
1.0
|
|
C
|
C:PHE415
|
4.6
|
34.1
|
1.0
|
|
CB
|
C:VAL419
|
4.8
|
18.1
|
1.0
|
|
CA
|
C:PHE415
|
4.8
|
38.3
|
1.0
|
|
C22
|
C:86U1004
|
4.8
|
24.6
|
0.5
|
|
CD2
|
C:LEU405
|
4.9
|
18.5
|
1.0
|
|
Reference:
V.Jain,
M.Yogavel,
H.Kikuchi,
Y.Oshima,
N.Hariguchi,
M.Matsumoto,
P.Goel,
B.Touquet,
R.S.Jumani,
F.Tacchini-Cottier,
K.Harlos,
C.D.Huston,
M.A.Hakimi,
A.Sharma.
Targeting Prolyl-Trna Synthetase to Accelerate Drug Discovery Against Malaria, Leishmaniasis, Toxoplasmosis, Cryptosporidiosis, and Coccidiosis Structure V. 25 1495 2017.
ISSN: ISSN 1878-4186
PubMed: 28867614
DOI: 10.1016/J.STR.2017.07.015
Page generated: Thu Aug 1 16:53:26 2024
|
