Fluorine in PDB 8qmc: High Resolution Structure of the Streptococcus Pneumoniae Topoisomerase IV-Complex with the V-Site 18MER Dsdna and Novel Fluoroquinolone Delafloxacin
Enzymatic activity of High Resolution Structure of the Streptococcus Pneumoniae Topoisomerase IV-Complex with the V-Site 18MER Dsdna and Novel Fluoroquinolone Delafloxacin
All present enzymatic activity of High Resolution Structure of the Streptococcus Pneumoniae Topoisomerase IV-Complex with the V-Site 18MER Dsdna and Novel Fluoroquinolone Delafloxacin:
5.6.2.2;
Protein crystallography data
The structure of High Resolution Structure of the Streptococcus Pneumoniae Topoisomerase IV-Complex with the V-Site 18MER Dsdna and Novel Fluoroquinolone Delafloxacin, PDB code: 8qmc
was solved by
S.Najmudin,
X.S.Pan,
B.Wang,
N.E.Chayen,
L.M.Fisher,
M.R.Sanderson,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
64.86 /
2.40
|
Space group
|
P 31 2 1
|
Cell size a, b, c (Å), α, β, γ (°)
|
157.14,
157.14,
211.636,
90,
90,
120
|
R / Rfree (%)
|
24.1 /
29.9
|
Other elements in 8qmc:
The structure of High Resolution Structure of the Streptococcus Pneumoniae Topoisomerase IV-Complex with the V-Site 18MER Dsdna and Novel Fluoroquinolone Delafloxacin also contains other interesting chemical elements:
Fluorine Binding Sites:
The binding sites of Fluorine atom in the High Resolution Structure of the Streptococcus Pneumoniae Topoisomerase IV-Complex with the V-Site 18MER Dsdna and Novel Fluoroquinolone Delafloxacin
(pdb code 8qmc). This binding sites where shown within
5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the
High Resolution Structure of the Streptococcus Pneumoniae Topoisomerase IV-Complex with the V-Site 18MER Dsdna and Novel Fluoroquinolone Delafloxacin, PDB code: 8qmc:
Jump to Fluorine binding site number:
1;
2;
3;
4;
5;
6;
Fluorine binding site 1 out
of 6 in 8qmc
Go back to
Fluorine Binding Sites List in 8qmc
Fluorine binding site 1 out
of 6 in the High Resolution Structure of the Streptococcus Pneumoniae Topoisomerase IV-Complex with the V-Site 18MER Dsdna and Novel Fluoroquinolone Delafloxacin
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 1 of High Resolution Structure of the Streptococcus Pneumoniae Topoisomerase IV-Complex with the V-Site 18MER Dsdna and Novel Fluoroquinolone Delafloxacin within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
F:F101
b:29.0
occ:1.00
|
F1
|
F:TE9101
|
0.0
|
29.0
|
1.0
|
C9
|
F:TE9101
|
1.4
|
27.5
|
1.0
|
C8
|
F:TE9101
|
2.3
|
27.0
|
1.0
|
C10
|
F:TE9101
|
2.4
|
26.8
|
1.0
|
H4
|
F:TE9101
|
2.5
|
27.9
|
1.0
|
H5
|
F:TE9101
|
2.7
|
29.8
|
1.0
|
H6
|
F:TE9101
|
2.7
|
29.8
|
1.0
|
C2
|
F:DT4
|
2.8
|
39.3
|
1.0
|
N4
|
F:TE9101
|
2.8
|
27.5
|
1.0
|
C11
|
F:TE9101
|
2.8
|
29.2
|
1.0
|
N3
|
F:DT4
|
2.8
|
39.1
|
1.0
|
N7
|
F:DA5
|
2.8
|
24.7
|
1.0
|
C8
|
F:DA5
|
2.9
|
25.9
|
1.0
|
H8
|
F:DA5
|
2.9
|
27.0
|
1.0
|
N1
|
F:DT4
|
3.1
|
40.5
|
1.0
|
H2'
|
F:DT4
|
3.1
|
40.1
|
1.0
|
H3
|
F:DT4
|
3.2
|
38.3
|
1.0
|
C4
|
F:DT4
|
3.2
|
39.5
|
1.0
|
O2
|
F:DT4
|
3.3
|
38.3
|
1.0
|
C6
|
F:DT4
|
3.3
|
41.4
|
1.0
|
C5
|
F:DT4
|
3.5
|
40.9
|
1.0
|
C5
|
F:DA5
|
3.5
|
23.5
|
1.0
|
N9
|
F:DA5
|
3.6
|
25.5
|
1.0
|
C14
|
F:TE9101
|
3.6
|
25.5
|
1.0
|
C7
|
F:TE9101
|
3.6
|
25.6
|
1.0
|
C1'
|
F:DT4
|
3.9
|
41.6
|
1.0
|
C2'
|
F:DT4
|
3.9
|
41.3
|
1.0
|
O4
|
F:DT4
|
3.9
|
38.8
|
1.0
|
C4
|
F:DA5
|
4.0
|
23.8
|
1.0
|
H6
|
F:DT4
|
4.0
|
42.2
|
1.0
|
H1'
|
F:DT4
|
4.0
|
40.8
|
1.0
|
C15
|
F:TE9101
|
4.1
|
24.7
|
1.0
|
C13
|
F:TE9101
|
4.2
|
27.5
|
1.0
|
H62
|
F:DA5
|
4.3
|
23.3
|
1.0
|
N1
|
H:DA1
|
4.3
|
53.8
|
1.0
|
C12
|
F:TE9101
|
4.3
|
29.0
|
1.0
|
H2''
|
F:DT4
|
4.4
|
41.0
|
1.0
|
C6
|
F:DA5
|
4.4
|
22.4
|
1.0
|
H73
|
F:DT4
|
4.4
|
41.0
|
1.0
|
H2
|
H:DA1
|
4.5
|
55.5
|
1.0
|
C1'
|
F:DA5
|
4.6
|
26.6
|
1.0
|
C7
|
F:DT4
|
4.6
|
41.9
|
1.0
|
H9
|
F:TE9101
|
4.6
|
27.2
|
1.0
|
O4'
|
F:DA5
|
4.6
|
28.9
|
1.0
|
H1'
|
F:DA5
|
4.6
|
26.3
|
1.0
|
C2
|
H:DA1
|
4.7
|
55.0
|
1.0
|
N6
|
F:DA5
|
4.7
|
22.8
|
1.0
|
H3'
|
F:DT4
|
4.8
|
43.0
|
1.0
|
C6
|
F:TE9101
|
4.8
|
26.0
|
1.0
|
H7
|
F:TE9101
|
4.8
|
29.5
|
1.0
|
H10
|
F:TE9101
|
4.8
|
26.9
|
1.0
|
O3
|
F:TE9101
|
4.9
|
27.0
|
1.0
|
C3'
|
F:DT4
|
5.0
|
43.0
|
1.0
|
|
Fluorine binding site 2 out
of 6 in 8qmc
Go back to
Fluorine Binding Sites List in 8qmc
Fluorine binding site 2 out
of 6 in the High Resolution Structure of the Streptococcus Pneumoniae Topoisomerase IV-Complex with the V-Site 18MER Dsdna and Novel Fluoroquinolone Delafloxacin
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 2 of High Resolution Structure of the Streptococcus Pneumoniae Topoisomerase IV-Complex with the V-Site 18MER Dsdna and Novel Fluoroquinolone Delafloxacin within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
F:F101
b:23.2
occ:1.00
|
F2
|
F:TE9101
|
0.0
|
23.2
|
1.0
|
C16
|
F:TE9101
|
1.3
|
22.9
|
1.0
|
H2'
|
E:DT15
|
2.2
|
22.3
|
1.0
|
C17
|
F:TE9101
|
2.3
|
22.8
|
1.0
|
C2
|
F:TE9101
|
2.4
|
23.2
|
1.0
|
H11
|
F:TE9101
|
2.5
|
22.6
|
1.0
|
H3
|
F:TE9101
|
2.8
|
23.7
|
1.0
|
N1
|
E:DT15
|
2.8
|
19.7
|
1.0
|
C2
|
E:DT15
|
2.9
|
21.1
|
1.0
|
C2'
|
E:DT15
|
2.9
|
21.2
|
1.0
|
N3
|
F:TE9101
|
3.0
|
23.7
|
1.0
|
H2''
|
E:DT15
|
3.0
|
22.4
|
1.0
|
C6
|
E:DT15
|
3.2
|
19.5
|
1.0
|
C3
|
F:TE9101
|
3.2
|
24.0
|
1.0
|
N3
|
E:DT15
|
3.2
|
21.7
|
1.0
|
O2
|
E:DT15
|
3.4
|
22.0
|
1.0
|
C1'
|
E:DT15
|
3.4
|
19.3
|
1.0
|
C5
|
E:DT15
|
3.5
|
20.1
|
1.0
|
C4
|
E:DT15
|
3.6
|
21.1
|
1.0
|
N2
|
F:TE9101
|
3.6
|
23.7
|
1.0
|
C18
|
F:TE9101
|
3.6
|
23.2
|
1.0
|
H6
|
E:DT15
|
3.6
|
18.9
|
1.0
|
HA3
|
A:GLY457
|
3.6
|
26.6
|
1.0
|
H3
|
E:DT15
|
3.7
|
22.7
|
1.0
|
OP1
|
H:DA1
|
3.7
|
61.3
|
1.0
|
H1'
|
E:DT15
|
3.9
|
19.4
|
1.0
|
C1
|
F:TE9101
|
4.1
|
23.6
|
1.0
|
C15
|
F:TE9101
|
4.2
|
24.7
|
1.0
|
C3'
|
E:DT15
|
4.3
|
20.2
|
1.0
|
CL1
|
F:TE9101
|
4.3
|
25.2
|
1.0
|
H3'
|
E:DT15
|
4.3
|
20.9
|
1.0
|
C4
|
F:TE9101
|
4.4
|
25.1
|
1.0
|
O4
|
E:DT15
|
4.4
|
21.7
|
1.0
|
CA
|
A:GLY457
|
4.5
|
27.3
|
1.0
|
O4'
|
E:DT15
|
4.6
|
17.6
|
1.0
|
HA2
|
A:GLY457
|
4.6
|
27.3
|
1.0
|
C7
|
E:DT15
|
4.6
|
20.0
|
1.0
|
H73
|
E:DT15
|
4.7
|
21.7
|
1.0
|
F3
|
F:TE9101
|
4.7
|
23.9
|
1.0
|
C14
|
F:TE9101
|
4.7
|
25.5
|
1.0
|
H71
|
E:DT15
|
4.7
|
19.9
|
1.0
|
O2
|
F:TE9101
|
4.7
|
24.6
|
1.0
|
N1
|
F:DA5
|
4.8
|
21.2
|
1.0
|
N
|
A:GLY457
|
4.8
|
28.0
|
1.0
|
O5'
|
H:DA1
|
4.9
|
60.4
|
1.0
|
O
|
A:ARG456
|
4.9
|
27.4
|
1.0
|
HO3'
|
E:DT15
|
4.9
|
30.0
|
0.0
|
P
|
H:DA1
|
4.9
|
61.5
|
1.0
|
|
Fluorine binding site 3 out
of 6 in 8qmc
Go back to
Fluorine Binding Sites List in 8qmc
Fluorine binding site 3 out
of 6 in the High Resolution Structure of the Streptococcus Pneumoniae Topoisomerase IV-Complex with the V-Site 18MER Dsdna and Novel Fluoroquinolone Delafloxacin
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 3 of High Resolution Structure of the Streptococcus Pneumoniae Topoisomerase IV-Complex with the V-Site 18MER Dsdna and Novel Fluoroquinolone Delafloxacin within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
F:F101
b:23.9
occ:1.00
|
F3
|
F:TE9101
|
0.0
|
23.9
|
1.0
|
C18
|
F:TE9101
|
1.4
|
23.2
|
1.0
|
HA2
|
A:GLY434
|
2.4
|
31.3
|
1.0
|
C17
|
F:TE9101
|
2.4
|
22.8
|
1.0
|
C1
|
F:TE9101
|
2.4
|
23.6
|
1.0
|
H1
|
F:TE9101
|
2.5
|
24.1
|
1.0
|
HA
|
A:ARG456
|
2.5
|
29.2
|
1.0
|
H11
|
F:TE9101
|
2.6
|
22.6
|
1.0
|
N1
|
F:TE9101
|
2.8
|
24.0
|
1.0
|
H
|
A:ASP435
|
2.9
|
29.9
|
1.0
|
CA
|
A:GLY434
|
3.2
|
31.8
|
1.0
|
H4'
|
H:DA1
|
3.2
|
62.2
|
1.0
|
OP2
|
H:DA1
|
3.3
|
63.1
|
1.0
|
HA3
|
A:GLY434
|
3.3
|
31.0
|
1.0
|
O5'
|
H:DA1
|
3.4
|
60.4
|
1.0
|
CA
|
A:ARG456
|
3.5
|
29.2
|
1.0
|
H
|
A:GLY457
|
3.5
|
28.5
|
1.0
|
H5'
|
H:DA1
|
3.6
|
62.6
|
1.0
|
OD2
|
A:ASP435
|
3.6
|
30.4
|
1.0
|
N2
|
F:TE9101
|
3.6
|
23.7
|
1.0
|
N
|
A:ASP435
|
3.6
|
30.5
|
1.0
|
C16
|
F:TE9101
|
3.6
|
22.9
|
1.0
|
H2
|
F:TE9101
|
3.6
|
24.5
|
1.0
|
O
|
A:LEU455
|
3.7
|
30.0
|
1.0
|
P
|
H:DA1
|
3.7
|
61.5
|
1.0
|
C5'
|
H:DA1
|
3.8
|
61.4
|
1.0
|
N
|
A:GLY457
|
3.8
|
28.0
|
1.0
|
C
|
A:ARG456
|
3.8
|
28.1
|
1.0
|
C4'
|
H:DA1
|
3.8
|
61.2
|
1.0
|
OP1
|
H:DA1
|
3.9
|
61.3
|
1.0
|
C
|
A:GLY434
|
4.0
|
31.6
|
1.0
|
O4'
|
H:DA1
|
4.1
|
60.1
|
1.0
|
C2
|
F:TE9101
|
4.1
|
23.2
|
1.0
|
HB3
|
A:ARG456
|
4.1
|
28.8
|
1.0
|
HG2
|
A:ARG456
|
4.1
|
31.3
|
1.0
|
CB
|
A:ARG456
|
4.3
|
29.4
|
1.0
|
HD3
|
A:ARG456
|
4.3
|
30.4
|
1.0
|
N
|
A:GLY434
|
4.3
|
32.9
|
1.0
|
N
|
A:ARG456
|
4.4
|
30.4
|
1.0
|
C
|
A:LEU455
|
4.4
|
31.1
|
1.0
|
CG
|
A:ASP435
|
4.4
|
31.3
|
1.0
|
H
|
A:GLY434
|
4.4
|
33.2
|
1.0
|
CG
|
A:ARG456
|
4.6
|
31.0
|
1.0
|
O
|
A:ARG456
|
4.6
|
27.4
|
1.0
|
CL1
|
F:TE9101
|
4.7
|
25.2
|
1.0
|
HB2
|
A:ASP435
|
4.7
|
30.3
|
1.0
|
F2
|
F:TE9101
|
4.7
|
23.2
|
1.0
|
H5''
|
H:DA1
|
4.8
|
60.6
|
1.0
|
H
|
A:SER436
|
4.8
|
27.8
|
1.0
|
CA
|
A:GLY457
|
4.8
|
27.3
|
1.0
|
HA3
|
A:GLY457
|
4.8
|
26.6
|
1.0
|
HE
|
A:ARG456
|
4.8
|
32.5
|
1.0
|
CA
|
A:ASP435
|
4.8
|
31.0
|
1.0
|
CD
|
A:ARG456
|
4.9
|
31.2
|
1.0
|
HA2
|
A:GLY457
|
4.9
|
27.3
|
1.0
|
CB
|
A:ASP435
|
4.9
|
31.0
|
1.0
|
|
Fluorine binding site 4 out
of 6 in 8qmc
Go back to
Fluorine Binding Sites List in 8qmc
Fluorine binding site 4 out
of 6 in the High Resolution Structure of the Streptococcus Pneumoniae Topoisomerase IV-Complex with the V-Site 18MER Dsdna and Novel Fluoroquinolone Delafloxacin
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 4 of High Resolution Structure of the Streptococcus Pneumoniae Topoisomerase IV-Complex with the V-Site 18MER Dsdna and Novel Fluoroquinolone Delafloxacin within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
H:F101
b:45.4
occ:1.00
|
F1
|
H:TE9101
|
0.0
|
45.4
|
1.0
|
C9
|
H:TE9101
|
1.4
|
44.5
|
1.0
|
C8
|
H:TE9101
|
2.3
|
44.4
|
1.0
|
C10
|
H:TE9101
|
2.4
|
43.8
|
1.0
|
H4
|
H:TE9101
|
2.5
|
45.2
|
1.0
|
H5
|
H:TE9101
|
2.7
|
45.8
|
1.0
|
N7
|
H:DG5
|
2.8
|
46.0
|
1.0
|
N4
|
H:TE9101
|
2.9
|
44.2
|
1.0
|
C2
|
H:DC4
|
2.9
|
54.6
|
1.0
|
C11
|
H:TE9101
|
2.9
|
45.2
|
1.0
|
H6
|
H:TE9101
|
2.9
|
45.6
|
1.0
|
C8
|
H:DG5
|
2.9
|
46.5
|
1.0
|
N3
|
H:DC4
|
2.9
|
54.7
|
1.0
|
H8
|
H:DG5
|
3.1
|
47.3
|
1.0
|
H2'
|
H:DC4
|
3.1
|
54.6
|
1.0
|
N1
|
H:DC4
|
3.2
|
55.4
|
1.0
|
C4
|
H:DC4
|
3.3
|
55.3
|
1.0
|
O2
|
H:DC4
|
3.4
|
53.4
|
1.0
|
C5
|
H:DG5
|
3.4
|
44.9
|
1.0
|
C6
|
H:DC4
|
3.5
|
56.2
|
1.0
|
C5
|
H:DC4
|
3.5
|
56.2
|
1.0
|
N9
|
H:DG5
|
3.6
|
45.7
|
1.0
|
C7
|
H:TE9101
|
3.6
|
43.3
|
1.0
|
C14
|
H:TE9101
|
3.6
|
42.7
|
1.0
|
C4
|
H:DG5
|
3.8
|
44.6
|
1.0
|
C2'
|
H:DC4
|
3.9
|
55.0
|
1.0
|
C1'
|
H:DC4
|
4.0
|
55.6
|
1.0
|
N4
|
H:DC4
|
4.0
|
55.2
|
1.0
|
H6
|
H:DC4
|
4.1
|
56.9
|
1.0
|
C15
|
H:TE9101
|
4.1
|
42.4
|
1.0
|
H1
|
F:DG1
|
4.2
|
43.3
|
1.0
|
H5
|
H:DC4
|
4.2
|
56.9
|
1.0
|
H42
|
H:DC4
|
4.2
|
54.6
|
1.0
|
C6
|
H:DG5
|
4.2
|
44.2
|
1.0
|
H1'
|
H:DC4
|
4.3
|
55.0
|
1.0
|
C13
|
H:TE9101
|
4.3
|
43.5
|
1.0
|
H2''
|
H:DC4
|
4.3
|
54.4
|
1.0
|
C12
|
H:TE9101
|
4.4
|
44.4
|
1.0
|
O6
|
H:DG5
|
4.6
|
44.7
|
1.0
|
C1'
|
H:DG5
|
4.6
|
45.5
|
1.0
|
N1
|
F:DG1
|
4.6
|
43.7
|
1.0
|
H1'
|
H:DG5
|
4.6
|
44.9
|
1.0
|
H41
|
H:DC4
|
4.6
|
55.9
|
1.0
|
N2
|
F:DG1
|
4.6
|
46.8
|
1.0
|
H22
|
F:DG1
|
4.6
|
45.8
|
1.0
|
H9
|
H:TE9101
|
4.7
|
43.3
|
1.0
|
H21
|
F:DG1
|
4.7
|
48.6
|
1.0
|
O4'
|
H:DG5
|
4.7
|
46.6
|
1.0
|
C6
|
H:TE9101
|
4.8
|
43.4
|
1.0
|
N3
|
H:DG5
|
4.9
|
43.5
|
1.0
|
O3
|
H:TE9101
|
4.9
|
44.5
|
1.0
|
C2
|
F:DG1
|
4.9
|
46.1
|
1.0
|
H7
|
H:TE9101
|
4.9
|
44.5
|
1.0
|
H10
|
H:TE9101
|
4.9
|
42.9
|
1.0
|
H3'
|
H:DC4
|
5.0
|
56.7
|
1.0
|
|
Fluorine binding site 5 out
of 6 in 8qmc
Go back to
Fluorine Binding Sites List in 8qmc
Fluorine binding site 5 out
of 6 in the High Resolution Structure of the Streptococcus Pneumoniae Topoisomerase IV-Complex with the V-Site 18MER Dsdna and Novel Fluoroquinolone Delafloxacin
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 5 of High Resolution Structure of the Streptococcus Pneumoniae Topoisomerase IV-Complex with the V-Site 18MER Dsdna and Novel Fluoroquinolone Delafloxacin within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
H:F101
b:40.1
occ:1.00
|
F2
|
H:TE9101
|
0.0
|
40.1
|
1.0
|
C16
|
H:TE9101
|
1.3
|
39.8
|
1.0
|
C17
|
H:TE9101
|
2.4
|
39.2
|
1.0
|
C2
|
H:TE9101
|
2.4
|
40.5
|
1.0
|
H2'
|
G:DC15
|
2.5
|
23.4
|
1.0
|
H11
|
H:TE9101
|
2.5
|
38.6
|
1.0
|
H3
|
H:TE9101
|
2.6
|
40.8
|
1.0
|
H2''
|
G:DC15
|
2.9
|
24.9
|
1.0
|
N3
|
H:TE9101
|
2.9
|
41.3
|
1.0
|
C3
|
H:TE9101
|
3.0
|
41.4
|
1.0
|
C2'
|
G:DC15
|
3.0
|
22.9
|
1.0
|
N1
|
G:DC15
|
3.1
|
20.3
|
1.0
|
C2
|
G:DC15
|
3.1
|
21.6
|
1.0
|
C6
|
G:DC15
|
3.4
|
19.2
|
1.0
|
N3
|
G:DC15
|
3.5
|
21.5
|
1.0
|
O2
|
G:DC15
|
3.5
|
22.9
|
1.0
|
C1'
|
G:DC15
|
3.6
|
20.6
|
1.0
|
N2
|
H:TE9101
|
3.6
|
40.7
|
1.0
|
C18
|
H:TE9101
|
3.6
|
39.3
|
1.0
|
HA3
|
B:GLY457
|
3.6
|
22.7
|
1.0
|
OP1
|
F:DG1
|
3.6
|
57.0
|
1.0
|
C5
|
G:DC15
|
3.8
|
19.2
|
1.0
|
C4
|
G:DC15
|
3.8
|
20.3
|
1.0
|
H6
|
G:DC15
|
3.9
|
18.5
|
1.0
|
HA2
|
B:GLY457
|
3.9
|
23.1
|
1.0
|
H1'
|
G:DC15
|
4.0
|
21.2
|
1.0
|
C1
|
H:TE9101
|
4.1
|
40.1
|
1.0
|
C15
|
H:TE9101
|
4.2
|
42.4
|
1.0
|
CA
|
B:GLY457
|
4.2
|
23.3
|
1.0
|
O
|
A:HOH1603
|
4.2
|
15.2
|
1.0
|
C4
|
H:TE9101
|
4.3
|
42.5
|
1.0
|
O5'
|
F:DG1
|
4.3
|
55.5
|
1.0
|
H22
|
H:DG5
|
4.4
|
41.8
|
1.0
|
H5
|
G:DC15
|
4.4
|
18.7
|
1.0
|
CL1
|
H:TE9101
|
4.4
|
41.8
|
1.0
|
C3'
|
G:DC15
|
4.5
|
22.0
|
1.0
|
P
|
F:DG1
|
4.6
|
57.0
|
1.0
|
H3'
|
G:DC15
|
4.6
|
22.6
|
1.0
|
N
|
B:GLY457
|
4.6
|
24.0
|
1.0
|
H1
|
H:DG5
|
4.7
|
42.7
|
1.0
|
N4
|
G:DC15
|
4.7
|
20.6
|
1.0
|
F3
|
H:TE9101
|
4.7
|
38.9
|
1.0
|
O4'
|
G:DC15
|
4.8
|
18.6
|
1.0
|
O1
|
H:TE9101
|
4.8
|
41.9
|
1.0
|
C14
|
H:TE9101
|
4.8
|
42.7
|
1.0
|
H
|
B:GLY457
|
4.8
|
24.4
|
1.0
|
O4'
|
F:DG1
|
4.9
|
53.1
|
1.0
|
H41
|
G:DC15
|
4.9
|
21.0
|
1.0
|
C5
|
H:TE9101
|
4.9
|
42.6
|
1.0
|
HO3'
|
G:DC15
|
5.0
|
30.0
|
0.0
|
|
Fluorine binding site 6 out
of 6 in 8qmc
Go back to
Fluorine Binding Sites List in 8qmc
Fluorine binding site 6 out
of 6 in the High Resolution Structure of the Streptococcus Pneumoniae Topoisomerase IV-Complex with the V-Site 18MER Dsdna and Novel Fluoroquinolone Delafloxacin
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 6 of High Resolution Structure of the Streptococcus Pneumoniae Topoisomerase IV-Complex with the V-Site 18MER Dsdna and Novel Fluoroquinolone Delafloxacin within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
H:F101
b:38.9
occ:1.00
|
F3
|
H:TE9101
|
0.0
|
38.9
|
1.0
|
C18
|
H:TE9101
|
1.4
|
39.3
|
1.0
|
HA2
|
B:GLY434
|
2.3
|
26.3
|
1.0
|
C17
|
H:TE9101
|
2.4
|
39.2
|
1.0
|
C1
|
H:TE9101
|
2.4
|
40.1
|
1.0
|
H
|
B:ASP435
|
2.5
|
26.1
|
1.0
|
H1
|
H:TE9101
|
2.5
|
39.9
|
1.0
|
H11
|
H:TE9101
|
2.6
|
38.6
|
1.0
|
HA
|
B:ARG456
|
2.6
|
26.4
|
1.0
|
N1
|
H:TE9101
|
2.8
|
40.2
|
1.0
|
H4'
|
F:DG1
|
3.1
|
56.5
|
1.0
|
CA
|
B:GLY434
|
3.1
|
26.7
|
1.0
|
OD2
|
B:ASP435
|
3.2
|
26.6
|
1.0
|
H
|
B:GLY457
|
3.2
|
24.4
|
1.0
|
HA3
|
B:GLY434
|
3.3
|
26.1
|
1.0
|
N
|
B:ASP435
|
3.3
|
26.7
|
1.0
|
O5'
|
F:DG1
|
3.3
|
55.5
|
1.0
|
H5'
|
F:DG1
|
3.4
|
58.6
|
1.0
|
CA
|
B:ARG456
|
3.5
|
26.4
|
1.0
|
N2
|
H:TE9101
|
3.6
|
40.7
|
1.0
|
H2
|
H:TE9101
|
3.6
|
40.8
|
1.0
|
C16
|
H:TE9101
|
3.6
|
39.8
|
1.0
|
O
|
B:LEU455
|
3.6
|
27.4
|
1.0
|
C5'
|
F:DG1
|
3.7
|
56.6
|
1.0
|
C
|
B:GLY434
|
3.7
|
27.1
|
1.0
|
N
|
B:GLY457
|
3.7
|
24.0
|
1.0
|
C4'
|
F:DG1
|
3.7
|
55.4
|
1.0
|
HG2
|
B:ARG456
|
3.8
|
28.7
|
1.0
|
C
|
B:ARG456
|
4.0
|
24.5
|
1.0
|
OP2
|
F:DG1
|
4.0
|
59.8
|
1.0
|
C2
|
H:TE9101
|
4.1
|
40.5
|
1.0
|
CG
|
B:ASP435
|
4.1
|
27.2
|
1.0
|
P
|
F:DG1
|
4.1
|
57.0
|
1.0
|
O4'
|
F:DG1
|
4.2
|
53.1
|
1.0
|
HB3
|
B:ARG456
|
4.2
|
26.7
|
1.0
|
N
|
B:GLY434
|
4.2
|
27.1
|
1.0
|
HB2
|
B:ASP435
|
4.3
|
26.6
|
1.0
|
CB
|
B:ARG456
|
4.3
|
27.3
|
1.0
|
C
|
B:LEU455
|
4.4
|
28.2
|
1.0
|
OP1
|
F:DG1
|
4.4
|
57.0
|
1.0
|
H
|
B:GLY434
|
4.4
|
27.4
|
1.0
|
N
|
B:ARG456
|
4.4
|
27.5
|
1.0
|
CA
|
B:ASP435
|
4.5
|
27.2
|
1.0
|
CB
|
B:ASP435
|
4.5
|
27.1
|
1.0
|
CG
|
B:ARG456
|
4.6
|
28.8
|
1.0
|
H5''
|
F:DG1
|
4.7
|
55.8
|
1.0
|
H
|
B:SER436
|
4.7
|
25.2
|
1.0
|
CL1
|
H:TE9101
|
4.7
|
41.8
|
1.0
|
F2
|
H:TE9101
|
4.7
|
40.1
|
1.0
|
HA2
|
B:GLY457
|
4.7
|
23.1
|
1.0
|
CA
|
B:GLY457
|
4.8
|
23.3
|
1.0
|
O
|
B:ARG456
|
4.9
|
23.1
|
1.0
|
H1'
|
F:DG1
|
4.9
|
51.5
|
1.0
|
HA3
|
B:GLY457
|
5.0
|
22.7
|
1.0
|
O
|
B:GLY434
|
5.0
|
28.0
|
1.0
|
HA
|
B:ASP435
|
5.0
|
27.8
|
1.0
|
|
Reference:
S.Najmudin,
X.S.Pan,
B.Wang,
N.E.Chayen,
L.M.Fisher,
M.R.Sanderson.
The Nature of the Molecular Interactions at High Resolution of the Streptococcus Pneumoniae Topoisomerase IV-Dna Complex with the Novel Fluoroquinolone Delafloxacin. To Be Published.
Page generated: Thu Oct 31 19:55:18 2024
|