Fluorine in PDB 3gwc: Crystal Structure of Mycobacterium Tuberculosis Thymidylate Synthase X Bound to Fdump and Fad
Enzymatic activity of Crystal Structure of Mycobacterium Tuberculosis Thymidylate Synthase X Bound to Fdump and Fad
All present enzymatic activity of Crystal Structure of Mycobacterium Tuberculosis Thymidylate Synthase X Bound to Fdump and Fad:
2.1.1.148;
Protein crystallography data
The structure of Crystal Structure of Mycobacterium Tuberculosis Thymidylate Synthase X Bound to Fdump and Fad, PDB code: 3gwc
was solved by
Seattle Structural Genomics Center For Infectious Disease (Ssgcid),
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
48.70 /
1.90
|
Space group
|
P 1 21 1
|
Cell size a, b, c (Å), α, β, γ (°)
|
81.044,
78.447,
168.959,
90.00,
96.80,
90.00
|
R / Rfree (%)
|
18.7 /
22.9
|
Fluorine Binding Sites:
The binding sites of Fluorine atom in the Crystal Structure of Mycobacterium Tuberculosis Thymidylate Synthase X Bound to Fdump and Fad
(pdb code 3gwc). This binding sites where shown within
5.0 Angstroms radius around Fluorine atom.
In total 8 binding sites of Fluorine where determined in the
Crystal Structure of Mycobacterium Tuberculosis Thymidylate Synthase X Bound to Fdump and Fad, PDB code: 3gwc:
Jump to Fluorine binding site number:
1;
2;
3;
4;
5;
6;
7;
8;
Fluorine binding site 1 out
of 8 in 3gwc
Go back to
Fluorine Binding Sites List in 3gwc
Fluorine binding site 1 out
of 8 in the Crystal Structure of Mycobacterium Tuberculosis Thymidylate Synthase X Bound to Fdump and Fad
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 Mycobacterium Tuberculosis Thymidylate Synthase X Bound to Fdump and Fad within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F260
b:19.8
occ:1.00
|
F5
|
A:UFP260
|
0.0
|
19.8
|
1.0
|
C5
|
A:UFP260
|
1.4
|
20.2
|
1.0
|
C6
|
A:UFP260
|
2.3
|
18.9
|
1.0
|
C4
|
A:UFP260
|
2.4
|
19.4
|
1.0
|
O4
|
A:UFP260
|
2.9
|
18.7
|
1.0
|
O
|
A:HOH566
|
2.9
|
31.0
|
1.0
|
OG
|
A:SER105
|
3.0
|
18.1
|
1.0
|
O1P
|
A:UFP260
|
3.1
|
15.0
|
1.0
|
CD
|
A:ARG107
|
3.2
|
19.6
|
1.0
|
N5
|
D:FAD259
|
3.3
|
23.6
|
1.0
|
N1
|
A:UFP260
|
3.6
|
18.0
|
1.0
|
C5X
|
D:FAD259
|
3.7
|
22.4
|
1.0
|
N3
|
A:UFP260
|
3.7
|
16.2
|
1.0
|
NH1
|
A:ARG107
|
3.8
|
20.5
|
1.0
|
CG
|
A:ARG107
|
3.8
|
18.3
|
1.0
|
C6
|
D:FAD259
|
3.9
|
23.8
|
1.0
|
C4X
|
D:FAD259
|
3.9
|
22.5
|
1.0
|
CB
|
A:SER105
|
4.0
|
16.1
|
1.0
|
O4
|
D:FAD259
|
4.0
|
23.0
|
1.0
|
CB
|
A:ARG107
|
4.0
|
18.1
|
1.0
|
C2
|
A:UFP260
|
4.1
|
17.6
|
1.0
|
P
|
A:UFP260
|
4.2
|
15.2
|
1.0
|
C4
|
D:FAD259
|
4.2
|
22.1
|
1.0
|
NE
|
A:ARG107
|
4.3
|
18.0
|
1.0
|
O5'
|
A:UFP260
|
4.4
|
12.2
|
1.0
|
O2P
|
A:UFP260
|
4.5
|
12.0
|
1.0
|
NZ
|
A:LYS165
|
4.5
|
27.1
|
1.0
|
CZ
|
A:ARG107
|
4.5
|
19.9
|
1.0
|
OE2
|
D:GLU92
|
4.5
|
13.9
|
1.0
|
C9A
|
D:FAD259
|
4.6
|
23.5
|
1.0
|
C1'
|
A:UFP260
|
4.7
|
13.9
|
1.0
|
C10
|
D:FAD259
|
4.7
|
20.2
|
1.0
|
C7
|
D:FAD259
|
4.9
|
23.6
|
1.0
|
O4'
|
A:UFP260
|
5.0
|
13.1
|
1.0
|
CA
|
A:SER105
|
5.0
|
14.9
|
1.0
|
|
Fluorine binding site 2 out
of 8 in 3gwc
Go back to
Fluorine Binding Sites List in 3gwc
Fluorine binding site 2 out
of 8 in the Crystal Structure of Mycobacterium Tuberculosis Thymidylate Synthase X Bound to Fdump and Fad
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 Mycobacterium Tuberculosis Thymidylate Synthase X Bound to Fdump and Fad within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F260
b:18.0
occ:1.00
|
F5
|
B:UFP260
|
0.0
|
18.0
|
1.0
|
C5
|
B:UFP260
|
1.4
|
16.4
|
1.0
|
C6
|
B:UFP260
|
2.4
|
16.0
|
1.0
|
C4
|
B:UFP260
|
2.4
|
17.6
|
1.0
|
O4
|
B:UFP260
|
2.9
|
18.0
|
1.0
|
OG
|
B:SER105
|
3.2
|
13.2
|
1.0
|
N5
|
C:FAD259
|
3.2
|
21.0
|
1.0
|
O1P
|
B:UFP260
|
3.2
|
14.7
|
1.0
|
CE2
|
B:TYR108
|
3.4
|
34.3
|
1.0
|
CD
|
B:ARG107
|
3.4
|
16.6
|
1.0
|
C5X
|
C:FAD259
|
3.6
|
23.1
|
1.0
|
N1
|
B:UFP260
|
3.6
|
17.1
|
1.0
|
N3
|
B:UFP260
|
3.7
|
16.9
|
1.0
|
C6
|
C:FAD259
|
3.7
|
23.6
|
1.0
|
NH1
|
B:ARG107
|
3.8
|
20.1
|
1.0
|
C4X
|
C:FAD259
|
3.8
|
20.2
|
1.0
|
CD2
|
B:TYR108
|
3.9
|
31.1
|
1.0
|
CG
|
B:ARG107
|
4.0
|
16.9
|
1.0
|
CB
|
B:ARG107
|
4.0
|
15.5
|
1.0
|
CB
|
B:SER105
|
4.0
|
12.9
|
1.0
|
O4
|
C:FAD259
|
4.1
|
19.9
|
1.0
|
C2
|
B:UFP260
|
4.2
|
16.6
|
1.0
|
C4
|
C:FAD259
|
4.3
|
19.0
|
1.0
|
P
|
B:UFP260
|
4.3
|
13.9
|
1.0
|
CZ
|
B:TYR108
|
4.4
|
35.3
|
1.0
|
NE
|
B:ARG107
|
4.4
|
17.6
|
1.0
|
O5'
|
B:UFP260
|
4.5
|
14.7
|
1.0
|
C9A
|
C:FAD259
|
4.5
|
21.6
|
1.0
|
O2P
|
B:UFP260
|
4.5
|
14.1
|
1.0
|
CZ
|
B:ARG107
|
4.5
|
19.8
|
1.0
|
OE2
|
C:GLU92
|
4.5
|
14.8
|
1.0
|
OH
|
B:TYR108
|
4.6
|
36.4
|
1.0
|
C7
|
C:FAD259
|
4.7
|
24.6
|
1.0
|
C10
|
C:FAD259
|
4.7
|
18.2
|
1.0
|
C1'
|
B:UFP260
|
4.7
|
16.9
|
1.0
|
C5'
|
B:UFP260
|
5.0
|
13.7
|
1.0
|
N10
|
C:FAD259
|
5.0
|
19.0
|
1.0
|
O4'
|
B:UFP260
|
5.0
|
14.3
|
1.0
|
|
Fluorine binding site 3 out
of 8 in 3gwc
Go back to
Fluorine Binding Sites List in 3gwc
Fluorine binding site 3 out
of 8 in the Crystal Structure of Mycobacterium Tuberculosis Thymidylate Synthase X Bound to Fdump and Fad
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 Mycobacterium Tuberculosis Thymidylate Synthase X Bound to Fdump and Fad within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:F260
b:15.1
occ:1.00
|
F5
|
C:UFP260
|
0.0
|
15.1
|
1.0
|
C5
|
C:UFP260
|
1.3
|
15.6
|
1.0
|
C6
|
C:UFP260
|
2.4
|
14.8
|
1.0
|
C4
|
C:UFP260
|
2.4
|
15.6
|
1.0
|
O4
|
C:UFP260
|
2.7
|
13.0
|
1.0
|
N5
|
B:FAD259
|
3.2
|
18.7
|
1.0
|
O1P
|
C:UFP260
|
3.2
|
13.3
|
1.0
|
CD
|
C:ARG107
|
3.3
|
14.9
|
1.0
|
OG
|
C:SER105
|
3.3
|
13.6
|
1.0
|
CE2
|
C:TYR108
|
3.5
|
27.6
|
1.0
|
C5X
|
B:FAD259
|
3.5
|
18.9
|
1.0
|
N1
|
C:UFP260
|
3.6
|
12.7
|
1.0
|
N3
|
C:UFP260
|
3.6
|
14.3
|
1.0
|
C6
|
B:FAD259
|
3.7
|
19.0
|
1.0
|
C4X
|
B:FAD259
|
3.8
|
16.3
|
1.0
|
CB
|
C:ARG107
|
3.8
|
14.7
|
1.0
|
CG
|
C:ARG107
|
3.8
|
13.3
|
1.0
|
NH1
|
C:ARG107
|
3.9
|
11.9
|
1.0
|
CD2
|
C:TYR108
|
4.0
|
27.1
|
1.0
|
CB
|
C:SER105
|
4.0
|
12.3
|
1.0
|
C2
|
C:UFP260
|
4.1
|
13.9
|
1.0
|
O4
|
B:FAD259
|
4.1
|
20.6
|
1.0
|
C4
|
B:FAD259
|
4.2
|
18.8
|
1.0
|
CZ
|
C:TYR108
|
4.3
|
29.6
|
1.0
|
NE
|
C:ARG107
|
4.3
|
12.7
|
1.0
|
P
|
C:UFP260
|
4.3
|
12.0
|
1.0
|
C9A
|
B:FAD259
|
4.4
|
17.6
|
1.0
|
O5'
|
C:UFP260
|
4.4
|
11.3
|
1.0
|
OE2
|
B:GLU92
|
4.5
|
14.9
|
1.0
|
OH
|
C:TYR108
|
4.5
|
32.0
|
1.0
|
CZ
|
C:ARG107
|
4.5
|
14.2
|
1.0
|
O2P
|
C:UFP260
|
4.6
|
12.7
|
1.0
|
C10
|
B:FAD259
|
4.6
|
17.0
|
1.0
|
C1'
|
C:UFP260
|
4.7
|
13.7
|
1.0
|
C7
|
B:FAD259
|
4.7
|
21.5
|
1.0
|
N10
|
B:FAD259
|
4.9
|
16.9
|
1.0
|
O4'
|
C:UFP260
|
5.0
|
13.0
|
1.0
|
|
Fluorine binding site 4 out
of 8 in 3gwc
Go back to
Fluorine Binding Sites List in 3gwc
Fluorine binding site 4 out
of 8 in the Crystal Structure of Mycobacterium Tuberculosis Thymidylate Synthase X Bound to Fdump and Fad
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 Mycobacterium Tuberculosis Thymidylate Synthase X Bound to Fdump and Fad within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
D:F260
b:16.8
occ:1.00
|
F5
|
D:UFP260
|
0.0
|
16.8
|
1.0
|
C5
|
D:UFP260
|
1.4
|
13.3
|
1.0
|
C6
|
D:UFP260
|
2.3
|
14.1
|
1.0
|
C4
|
D:UFP260
|
2.4
|
13.7
|
1.0
|
O4
|
D:UFP260
|
2.8
|
14.9
|
1.0
|
O1P
|
D:UFP260
|
3.2
|
15.0
|
1.0
|
CD
|
D:ARG107
|
3.3
|
17.5
|
1.0
|
OG
|
D:SER105
|
3.3
|
16.5
|
1.0
|
N5
|
A:FAD259
|
3.3
|
18.9
|
1.0
|
CE2
|
D:TYR108
|
3.4
|
31.0
|
1.0
|
N1
|
D:UFP260
|
3.6
|
13.8
|
1.0
|
N3
|
D:UFP260
|
3.7
|
13.5
|
1.0
|
C5X
|
A:FAD259
|
3.7
|
19.9
|
1.0
|
CB
|
D:ARG107
|
3.8
|
17.8
|
1.0
|
NH1
|
D:ARG107
|
3.8
|
17.9
|
1.0
|
CG
|
D:ARG107
|
3.8
|
16.9
|
1.0
|
C6
|
A:FAD259
|
3.8
|
21.6
|
1.0
|
CD2
|
D:TYR108
|
3.9
|
30.0
|
1.0
|
C4X
|
A:FAD259
|
4.0
|
16.9
|
1.0
|
C2
|
D:UFP260
|
4.2
|
14.5
|
1.0
|
O4
|
A:FAD259
|
4.2
|
16.9
|
1.0
|
CB
|
D:SER105
|
4.2
|
13.8
|
1.0
|
P
|
D:UFP260
|
4.2
|
14.6
|
1.0
|
CZ
|
D:TYR108
|
4.2
|
31.9
|
1.0
|
NE
|
D:ARG107
|
4.3
|
18.4
|
1.0
|
C4
|
A:FAD259
|
4.3
|
18.1
|
1.0
|
OE2
|
A:GLU92
|
4.4
|
14.8
|
1.0
|
O2P
|
D:UFP260
|
4.4
|
14.9
|
1.0
|
O5'
|
D:UFP260
|
4.5
|
13.0
|
1.0
|
CZ
|
D:ARG107
|
4.5
|
17.3
|
1.0
|
OH
|
D:TYR108
|
4.5
|
35.8
|
1.0
|
C9A
|
A:FAD259
|
4.6
|
19.9
|
1.0
|
C1'
|
D:UFP260
|
4.7
|
14.2
|
1.0
|
C7
|
A:FAD259
|
4.8
|
21.1
|
1.0
|
C10
|
A:FAD259
|
4.8
|
17.8
|
1.0
|
O4'
|
D:UFP260
|
4.9
|
12.6
|
1.0
|
CA
|
D:ARG107
|
5.0
|
18.3
|
1.0
|
CG
|
D:TYR108
|
5.0
|
28.0
|
1.0
|
|
Fluorine binding site 5 out
of 8 in 3gwc
Go back to
Fluorine Binding Sites List in 3gwc
Fluorine binding site 5 out
of 8 in the Crystal Structure of Mycobacterium Tuberculosis Thymidylate Synthase X Bound to Fdump and Fad
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 Mycobacterium Tuberculosis Thymidylate Synthase X Bound to Fdump and Fad within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
E:F260
b:18.0
occ:1.00
|
F5
|
E:UFP260
|
0.0
|
18.0
|
1.0
|
C5
|
E:UFP260
|
1.4
|
19.3
|
1.0
|
C6
|
E:UFP260
|
2.4
|
19.4
|
1.0
|
C4
|
E:UFP260
|
2.4
|
20.6
|
1.0
|
O4
|
E:UFP260
|
2.7
|
20.6
|
1.0
|
N5
|
H:FAD259
|
3.2
|
22.2
|
1.0
|
OG
|
E:SER105
|
3.3
|
14.1
|
1.0
|
CE2
|
E:TYR108
|
3.4
|
30.0
|
1.0
|
CD
|
E:ARG107
|
3.4
|
13.7
|
1.0
|
O1P
|
E:UFP260
|
3.5
|
11.8
|
1.0
|
C5X
|
H:FAD259
|
3.5
|
20.4
|
1.0
|
NH1
|
E:ARG107
|
3.6
|
16.4
|
1.0
|
C6
|
H:FAD259
|
3.6
|
20.5
|
1.0
|
N1
|
E:UFP260
|
3.6
|
17.9
|
1.0
|
N3
|
E:UFP260
|
3.6
|
19.2
|
1.0
|
C4X
|
H:FAD259
|
3.9
|
20.9
|
1.0
|
CD2
|
E:TYR108
|
3.9
|
28.4
|
1.0
|
CB
|
E:ARG107
|
3.9
|
14.1
|
1.0
|
CZ
|
E:TYR108
|
4.0
|
32.1
|
1.0
|
CG
|
E:ARG107
|
4.0
|
13.9
|
1.0
|
C2
|
E:UFP260
|
4.2
|
20.1
|
1.0
|
OH
|
E:TYR108
|
4.2
|
33.5
|
1.0
|
CB
|
E:SER105
|
4.2
|
13.5
|
1.0
|
O4
|
H:FAD259
|
4.2
|
20.1
|
1.0
|
NE
|
E:ARG107
|
4.3
|
13.1
|
1.0
|
C4
|
H:FAD259
|
4.3
|
19.2
|
1.0
|
CZ
|
E:ARG107
|
4.4
|
16.5
|
1.0
|
C9A
|
H:FAD259
|
4.4
|
20.7
|
1.0
|
P
|
E:UFP260
|
4.5
|
13.4
|
1.0
|
OE2
|
H:GLU92
|
4.6
|
13.1
|
1.0
|
O5'
|
E:UFP260
|
4.6
|
13.2
|
1.0
|
O2P
|
E:UFP260
|
4.6
|
11.7
|
1.0
|
C7
|
H:FAD259
|
4.6
|
20.1
|
1.0
|
C10
|
H:FAD259
|
4.7
|
18.5
|
1.0
|
C1'
|
E:UFP260
|
4.8
|
18.0
|
1.0
|
CG
|
E:TYR108
|
4.9
|
23.9
|
1.0
|
CE1
|
E:TYR108
|
4.9
|
30.4
|
1.0
|
N10
|
H:FAD259
|
5.0
|
20.4
|
1.0
|
|
Fluorine binding site 6 out
of 8 in 3gwc
Go back to
Fluorine Binding Sites List in 3gwc
Fluorine binding site 6 out
of 8 in the Crystal Structure of Mycobacterium Tuberculosis Thymidylate Synthase X Bound to Fdump and Fad
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 Mycobacterium Tuberculosis Thymidylate Synthase X Bound to Fdump and Fad within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
F:F260
b:26.9
occ:1.00
|
F5
|
F:UFP260
|
0.0
|
26.9
|
1.0
|
C5
|
F:UFP260
|
1.4
|
21.8
|
1.0
|
C6
|
F:UFP260
|
2.4
|
21.8
|
1.0
|
C4
|
F:UFP260
|
2.4
|
22.7
|
1.0
|
O4
|
F:UFP260
|
2.7
|
20.8
|
1.0
|
N5
|
G:FAD259
|
3.2
|
23.9
|
1.0
|
O1P
|
F:UFP260
|
3.3
|
17.4
|
1.0
|
CD
|
F:ARG107
|
3.4
|
29.2
|
1.0
|
CE2
|
F:TYR108
|
3.4
|
41.5
|
1.0
|
OG
|
F:SER105
|
3.4
|
24.6
|
1.0
|
C5X
|
G:FAD259
|
3.6
|
25.0
|
1.0
|
N1
|
F:UFP260
|
3.6
|
22.0
|
1.0
|
N3
|
F:UFP260
|
3.6
|
20.9
|
1.0
|
C6
|
G:FAD259
|
3.7
|
27.0
|
1.0
|
NH1
|
F:ARG107
|
3.7
|
27.7
|
1.0
|
CD2
|
F:TYR108
|
3.9
|
40.0
|
1.0
|
CG
|
F:ARG107
|
3.9
|
29.0
|
1.0
|
CB
|
F:ARG107
|
3.9
|
29.7
|
1.0
|
C4X
|
G:FAD259
|
3.9
|
23.2
|
1.0
|
C2
|
F:UFP260
|
4.1
|
20.4
|
1.0
|
CZ
|
F:TYR108
|
4.2
|
41.9
|
1.0
|
CB
|
F:SER105
|
4.2
|
24.0
|
1.0
|
O4
|
G:FAD259
|
4.2
|
25.8
|
1.0
|
NE
|
F:ARG107
|
4.3
|
27.9
|
1.0
|
P
|
F:UFP260
|
4.3
|
20.5
|
1.0
|
C4
|
G:FAD259
|
4.4
|
24.0
|
1.0
|
CZ
|
F:ARG107
|
4.4
|
28.3
|
1.0
|
OH
|
F:TYR108
|
4.5
|
43.5
|
1.0
|
C9A
|
G:FAD259
|
4.5
|
25.6
|
1.0
|
O2P
|
F:UFP260
|
4.5
|
19.4
|
1.0
|
O5'
|
F:UFP260
|
4.5
|
19.5
|
1.0
|
C7
|
G:FAD259
|
4.6
|
28.4
|
1.0
|
OE2
|
G:GLU92
|
4.6
|
23.1
|
1.0
|
C1'
|
F:UFP260
|
4.8
|
20.1
|
1.0
|
C10
|
G:FAD259
|
4.8
|
22.1
|
1.0
|
CG
|
F:TYR108
|
4.9
|
37.5
|
1.0
|
|
Fluorine binding site 7 out
of 8 in 3gwc
Go back to
Fluorine Binding Sites List in 3gwc
Fluorine binding site 7 out
of 8 in the Crystal Structure of Mycobacterium Tuberculosis Thymidylate Synthase X Bound to Fdump and Fad
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 Mycobacterium Tuberculosis Thymidylate Synthase X Bound to Fdump and Fad within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
G:F260
b:27.5
occ:1.00
|
F5
|
G:UFP260
|
0.0
|
27.5
|
1.0
|
C5
|
G:UFP260
|
1.4
|
25.0
|
1.0
|
C6
|
G:UFP260
|
2.3
|
24.2
|
1.0
|
C4
|
G:UFP260
|
2.4
|
23.9
|
1.0
|
O4
|
G:UFP260
|
2.8
|
21.4
|
1.0
|
O1P
|
G:UFP260
|
3.1
|
17.8
|
1.0
|
OG
|
G:SER105
|
3.2
|
25.6
|
1.0
|
CE2
|
G:TYR108
|
3.3
|
41.0
|
1.0
|
CD
|
G:ARG107
|
3.3
|
28.6
|
1.0
|
N5
|
F:FAD259
|
3.4
|
28.9
|
1.0
|
N1
|
G:UFP260
|
3.6
|
22.8
|
1.0
|
N3
|
G:UFP260
|
3.6
|
22.6
|
1.0
|
C5X
|
F:FAD259
|
3.7
|
29.6
|
1.0
|
NH1
|
G:ARG107
|
3.8
|
27.2
|
1.0
|
CB
|
G:ARG107
|
3.8
|
29.2
|
1.0
|
C6
|
F:FAD259
|
3.8
|
28.6
|
1.0
|
CD2
|
G:TYR108
|
3.8
|
39.9
|
1.0
|
CG
|
G:ARG107
|
3.9
|
28.5
|
1.0
|
C4X
|
F:FAD259
|
4.1
|
28.6
|
1.0
|
CZ
|
G:TYR108
|
4.1
|
41.1
|
1.0
|
P
|
G:UFP260
|
4.1
|
21.6
|
1.0
|
C2
|
G:UFP260
|
4.1
|
22.6
|
1.0
|
CB
|
G:SER105
|
4.2
|
24.1
|
1.0
|
O2P
|
G:UFP260
|
4.3
|
22.6
|
1.0
|
NE
|
G:ARG107
|
4.3
|
28.6
|
1.0
|
O4
|
F:FAD259
|
4.3
|
29.9
|
1.0
|
OE2
|
F:GLU92
|
4.4
|
20.4
|
1.0
|
OH
|
G:TYR108
|
4.4
|
43.2
|
1.0
|
O5'
|
G:UFP260
|
4.5
|
20.9
|
1.0
|
CZ
|
G:ARG107
|
4.5
|
29.1
|
1.0
|
C4
|
F:FAD259
|
4.5
|
29.6
|
1.0
|
C9A
|
F:FAD259
|
4.6
|
28.1
|
1.0
|
C1'
|
G:UFP260
|
4.7
|
21.6
|
1.0
|
C7
|
F:FAD259
|
4.8
|
29.9
|
1.0
|
C10
|
F:FAD259
|
4.9
|
26.9
|
1.0
|
CG
|
G:TYR108
|
4.9
|
36.8
|
1.0
|
C5'
|
G:UFP260
|
5.0
|
22.5
|
1.0
|
CA
|
G:ARG107
|
5.0
|
29.2
|
1.0
|
|
Fluorine binding site 8 out
of 8 in 3gwc
Go back to
Fluorine Binding Sites List in 3gwc
Fluorine binding site 8 out
of 8 in the Crystal Structure of Mycobacterium Tuberculosis Thymidylate Synthase X Bound to Fdump and Fad
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 Mycobacterium Tuberculosis Thymidylate Synthase X Bound to Fdump and Fad within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
H:F260
b:17.6
occ:1.00
|
F5
|
H:UFP260
|
0.0
|
17.6
|
1.0
|
C5
|
H:UFP260
|
1.4
|
19.4
|
1.0
|
C6
|
H:UFP260
|
2.4
|
18.3
|
1.0
|
C4
|
H:UFP260
|
2.4
|
20.8
|
1.0
|
O4
|
H:UFP260
|
2.7
|
24.1
|
1.0
|
O1P
|
H:UFP260
|
3.1
|
13.6
|
1.0
|
N5
|
E:FAD259
|
3.2
|
21.4
|
1.0
|
CE2
|
H:TYR108
|
3.4
|
34.4
|
1.0
|
CD
|
H:ARG107
|
3.4
|
16.6
|
1.0
|
OG
|
H:SER105
|
3.4
|
13.2
|
1.0
|
C5X
|
E:FAD259
|
3.6
|
21.8
|
1.0
|
N1
|
H:UFP260
|
3.6
|
18.5
|
1.0
|
N3
|
H:UFP260
|
3.7
|
17.4
|
1.0
|
NH1
|
H:ARG107
|
3.7
|
18.5
|
1.0
|
C6
|
E:FAD259
|
3.8
|
20.2
|
1.0
|
C4X
|
E:FAD259
|
3.9
|
20.4
|
1.0
|
CD2
|
H:TYR108
|
3.9
|
31.6
|
1.0
|
CG
|
H:ARG107
|
4.0
|
15.2
|
1.0
|
CB
|
H:SER105
|
4.0
|
11.9
|
1.0
|
O4
|
E:FAD259
|
4.1
|
19.5
|
1.0
|
CB
|
H:ARG107
|
4.1
|
14.7
|
1.0
|
C2
|
H:UFP260
|
4.1
|
17.0
|
1.0
|
CZ
|
H:TYR108
|
4.2
|
35.2
|
1.0
|
P
|
H:UFP260
|
4.2
|
12.9
|
1.0
|
C4
|
E:FAD259
|
4.3
|
20.2
|
1.0
|
NE
|
H:ARG107
|
4.3
|
15.3
|
1.0
|
OH
|
H:TYR108
|
4.4
|
38.8
|
1.0
|
O2P
|
H:UFP260
|
4.4
|
14.8
|
1.0
|
OE2
|
E:GLU92
|
4.5
|
17.6
|
1.0
|
CZ
|
H:ARG107
|
4.5
|
17.2
|
1.0
|
C9A
|
E:FAD259
|
4.5
|
20.7
|
1.0
|
O5'
|
H:UFP260
|
4.5
|
13.0
|
1.0
|
C1'
|
H:UFP260
|
4.7
|
16.5
|
1.0
|
C10
|
E:FAD259
|
4.7
|
19.8
|
1.0
|
C7
|
E:FAD259
|
4.8
|
20.2
|
1.0
|
|
Reference:
L.Baugh,
I.Phan,
D.W.Begley,
M.C.Clifton,
B.Armour,
D.M.Dranow,
B.M.Taylor,
M.M.Muruthi,
J.Abendroth,
J.W.Fairman,
D.Fox,
S.H.Dieterich,
B.L.Staker,
A.S.Gardberg,
R.Choi,
S.N.Hewitt,
A.J.Napuli,
J.Myers,
L.K.Barrett,
Y.Zhang,
M.Ferrell,
E.Mundt,
K.Thompkins,
N.Tran,
S.Lyons-Abbott,
A.Abramov,
A.Sekar,
D.Serbzhinskiy,
D.Lorimer,
G.W.Buchko,
R.Stacy,
L.J.Stewart,
T.E.Edwards,
W.C.Van Voorhis,
P.J.Myler.
Increasing the Structural Coverage of Tuberculosis Drug Targets. Tuberculosis (Edinb) V. 95 142 2015.
ISSN: ISSN 1472-9792
PubMed: 25613812
DOI: 10.1016/J.TUBE.2014.12.003
Page generated: Wed Jul 31 18:59:56 2024
|