Fluorine in PDB 5oe6: Crystal Structure of the N-Terminal Domain of Pqsa in Complex with 6- Fluoroanthraniloyl-Amp (Crystal Form 1)
Enzymatic activity of Crystal Structure of the N-Terminal Domain of Pqsa in Complex with 6- Fluoroanthraniloyl-Amp (Crystal Form 1)
All present enzymatic activity of Crystal Structure of the N-Terminal Domain of Pqsa in Complex with 6- Fluoroanthraniloyl-Amp (Crystal Form 1):
6.2.1.32;
Protein crystallography data
The structure of Crystal Structure of the N-Terminal Domain of Pqsa in Complex with 6- Fluoroanthraniloyl-Amp (Crystal Form 1), PDB code: 5oe6
was solved by
F.Witzgall,
W.Ewert,
W.Blankenfeldt,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
46.02 /
1.67
|
Space group
|
P 1 21 1
|
Cell size a, b, c (Å), α, β, γ (°)
|
71.558,
84.130,
138.212,
90.00,
92.59,
90.00
|
R / Rfree (%)
|
27 /
31.3
|
Fluorine Binding Sites:
The binding sites of Fluorine atom in the Crystal Structure of the N-Terminal Domain of Pqsa in Complex with 6- Fluoroanthraniloyl-Amp (Crystal Form 1)
(pdb code 5oe6). This binding sites where shown within
5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the
Crystal Structure of the N-Terminal Domain of Pqsa in Complex with 6- Fluoroanthraniloyl-Amp (Crystal Form 1), PDB code: 5oe6:
Jump to Fluorine binding site number:
1;
2;
3;
4;
Fluorine binding site 1 out
of 4 in 5oe6
Go back to
Fluorine Binding Sites List in 5oe6
Fluorine binding site 1 out
of 4 in the Crystal Structure of the N-Terminal Domain of Pqsa in Complex with 6- Fluoroanthraniloyl-Amp (Crystal Form 1)
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 the N-Terminal Domain of Pqsa in Complex with 6- Fluoroanthraniloyl-Amp (Crystal Form 1) within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F900
b:15.8
occ:1.00
|
F33
|
A:9SN900
|
0.0
|
15.8
|
1.0
|
C27
|
A:9SN900
|
1.4
|
16.8
|
1.0
|
C28
|
A:9SN900
|
2.3
|
9.3
|
1.0
|
C25
|
A:9SN900
|
2.3
|
18.5
|
1.0
|
O26
|
A:9SN900
|
2.6
|
25.9
|
1.0
|
HC28
|
A:9SN900
|
2.6
|
11.3
|
1.0
|
H
|
A:GLY279
|
2.7
|
24.0
|
1.0
|
HC5
|
A:9SN900
|
2.7
|
9.9
|
1.0
|
H
|
A:GLY302
|
2.8
|
21.8
|
1.0
|
C24
|
A:9SN900
|
2.8
|
21.9
|
1.0
|
HB1
|
A:ALA278
|
2.8
|
22.7
|
1.0
|
HA2
|
A:GLY279
|
3.0
|
21.6
|
1.0
|
N
|
A:GLY279
|
3.2
|
19.8
|
1.0
|
N4
|
A:9SN900
|
3.2
|
15.6
|
1.0
|
C5
|
A:9SN900
|
3.3
|
8.1
|
1.0
|
O
|
A:GLY302
|
3.4
|
18.5
|
1.0
|
N
|
A:GLY302
|
3.6
|
18.6
|
1.0
|
C29
|
A:9SN900
|
3.6
|
8.5
|
1.0
|
CA
|
A:GLY279
|
3.6
|
18.7
|
1.0
|
C31
|
A:9SN900
|
3.6
|
19.6
|
1.0
|
CB
|
A:ALA278
|
3.7
|
18.8
|
1.0
|
HB3
|
A:ALA278
|
3.8
|
22.7
|
1.0
|
HA3
|
A:GLY302
|
3.8
|
28.8
|
1.0
|
C
|
A:GLY302
|
3.9
|
18.6
|
1.0
|
HB2
|
A:TYR211
|
3.9
|
25.6
|
1.0
|
CA
|
A:GLY302
|
4.0
|
23.9
|
1.0
|
HZ
|
A:PHE209
|
4.0
|
22.9
|
0.7
|
C30
|
A:9SN900
|
4.1
|
14.0
|
1.0
|
O14
|
A:9SN900
|
4.1
|
25.0
|
1.0
|
C
|
A:ALA278
|
4.2
|
21.4
|
1.0
|
HA
|
A:ILE301
|
4.2
|
21.5
|
1.0
|
HA3
|
A:GLY279
|
4.2
|
21.6
|
1.0
|
H10B
|
A:9SN900
|
4.3
|
19.6
|
1.0
|
HB2
|
A:ALA278
|
4.4
|
22.7
|
1.0
|
CA
|
A:ALA278
|
4.5
|
22.2
|
1.0
|
HC29
|
A:9SN900
|
4.5
|
10.4
|
1.0
|
CZ
|
A:PHE209
|
4.6
|
19.7
|
0.7
|
C3
|
A:9SN900
|
4.6
|
8.6
|
1.0
|
HG13
|
A:ILE301
|
4.6
|
23.7
|
1.0
|
C
|
A:ILE301
|
4.7
|
18.6
|
1.0
|
HA
|
A:ALA278
|
4.7
|
26.8
|
1.0
|
N6
|
A:9SN900
|
4.7
|
10.7
|
1.0
|
C
|
A:GLY279
|
4.7
|
29.1
|
1.0
|
N32
|
A:9SN900
|
4.8
|
21.0
|
1.0
|
CB
|
A:TYR211
|
4.8
|
21.2
|
1.0
|
HG22
|
A:VAL309
|
4.8
|
23.1
|
1.0
|
O
|
A:HOH1225
|
4.8
|
14.8
|
1.0
|
HN1B
|
A:9SN900
|
4.8
|
23.5
|
1.0
|
CG
|
A:TYR211
|
4.9
|
19.9
|
1.0
|
CA
|
A:ILE301
|
4.9
|
18.6
|
1.0
|
N
|
A:ALA303
|
4.9
|
16.4
|
1.0
|
O
|
A:GLY300
|
4.9
|
18.8
|
1.0
|
HA2
|
A:GLY302
|
5.0
|
28.8
|
1.0
|
HA
|
A:ALA303
|
5.0
|
19.0
|
1.0
|
H32B
|
A:9SN900
|
5.0
|
25.3
|
1.0
|
|
Fluorine binding site 2 out
of 4 in 5oe6
Go back to
Fluorine Binding Sites List in 5oe6
Fluorine binding site 2 out
of 4 in the Crystal Structure of the N-Terminal Domain of Pqsa in Complex with 6- Fluoroanthraniloyl-Amp (Crystal Form 1)
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 the N-Terminal Domain of Pqsa in Complex with 6- Fluoroanthraniloyl-Amp (Crystal Form 1) within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F900
b:8.0
occ:1.00
|
F33
|
B:9SN900
|
0.0
|
8.0
|
1.0
|
C27
|
B:9SN900
|
1.3
|
8.0
|
1.0
|
C28
|
B:9SN900
|
2.3
|
8.0
|
1.0
|
C25
|
B:9SN900
|
2.3
|
8.0
|
1.0
|
HC28
|
B:9SN900
|
2.6
|
9.8
|
1.0
|
O26
|
B:9SN900
|
2.6
|
8.0
|
1.0
|
HC5
|
B:9SN900
|
2.6
|
9.8
|
1.0
|
C24
|
B:9SN900
|
2.8
|
12.4
|
1.0
|
H
|
B:GLY302
|
2.8
|
2.5
|
1.0
|
H
|
B:GLY279
|
2.8
|
3.2
|
1.0
|
HB1
|
B:ALA278
|
2.8
|
6.2
|
1.0
|
HA2
|
B:GLY279
|
3.1
|
4.4
|
1.0
|
C5
|
B:9SN900
|
3.3
|
8.0
|
1.0
|
N4
|
B:9SN900
|
3.3
|
8.0
|
1.0
|
N
|
B:GLY279
|
3.3
|
3.4
|
1.0
|
O
|
B:GLY302
|
3.5
|
2.6
|
1.0
|
C29
|
B:9SN900
|
3.6
|
8.0
|
1.0
|
N
|
B:GLY302
|
3.6
|
2.8
|
1.0
|
C31
|
B:9SN900
|
3.6
|
8.0
|
1.0
|
CB
|
B:ALA278
|
3.7
|
5.0
|
1.0
|
CA
|
B:GLY279
|
3.7
|
3.5
|
1.0
|
HB3
|
B:ALA278
|
3.7
|
6.2
|
1.0
|
O
|
B:HOH1276
|
3.7
|
11.7
|
1.0
|
HA3
|
B:GLY302
|
3.9
|
2.3
|
1.0
|
HB2
|
B:TYR211
|
3.9
|
4.3
|
1.0
|
C
|
B:GLY302
|
3.9
|
3.1
|
1.0
|
CA
|
B:GLY302
|
4.0
|
2.5
|
1.0
|
C30
|
B:9SN900
|
4.1
|
8.0
|
1.0
|
O14
|
B:9SN900
|
4.1
|
8.0
|
1.0
|
HA
|
B:ILE301
|
4.2
|
2.9
|
1.0
|
C
|
B:ALA278
|
4.2
|
3.7
|
1.0
|
HA3
|
B:GLY279
|
4.3
|
4.4
|
1.0
|
HB2
|
B:ALA278
|
4.3
|
6.2
|
1.0
|
H10B
|
B:9SN900
|
4.5
|
9.8
|
1.0
|
HC29
|
B:9SN900
|
4.5
|
9.8
|
1.0
|
CA
|
B:ALA278
|
4.5
|
6.0
|
1.0
|
N6
|
B:9SN900
|
4.6
|
8.0
|
1.0
|
C3
|
B:9SN900
|
4.7
|
8.0
|
1.0
|
HG22
|
B:VAL309
|
4.7
|
6.0
|
1.0
|
HG13
|
B:ILE301
|
4.7
|
5.8
|
1.0
|
C
|
B:ILE301
|
4.7
|
2.9
|
1.0
|
CB
|
B:TYR211
|
4.8
|
4.3
|
1.0
|
N32
|
B:9SN900
|
4.8
|
8.0
|
1.0
|
HA
|
B:ALA278
|
4.8
|
7.3
|
1.0
|
C
|
B:GLY279
|
4.8
|
3.2
|
1.0
|
O
|
B:HOH1201
|
4.8
|
9.0
|
1.0
|
CG
|
B:TYR211
|
4.8
|
4.5
|
1.0
|
N
|
B:ALA303
|
4.9
|
5.9
|
1.0
|
CA
|
B:ILE301
|
4.9
|
3.1
|
1.0
|
HA
|
B:ALA303
|
4.9
|
13.8
|
1.0
|
O
|
B:GLY300
|
4.9
|
3.7
|
1.0
|
O8
|
B:9SN900
|
4.9
|
8.0
|
1.0
|
H32B
|
B:9SN900
|
5.0
|
9.8
|
1.0
|
O
|
B:HOH1258
|
5.0
|
9.1
|
1.0
|
CD1
|
B:TYR211
|
5.0
|
6.5
|
1.0
|
HA2
|
B:GLY302
|
5.0
|
2.3
|
1.0
|
HN1B
|
B:9SN900
|
5.0
|
9.8
|
1.0
|
|
Fluorine binding site 3 out
of 4 in 5oe6
Go back to
Fluorine Binding Sites List in 5oe6
Fluorine binding site 3 out
of 4 in the Crystal Structure of the N-Terminal Domain of Pqsa in Complex with 6- Fluoroanthraniloyl-Amp (Crystal Form 1)
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 the N-Terminal Domain of Pqsa in Complex with 6- Fluoroanthraniloyl-Amp (Crystal Form 1) within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:F900
b:22.1
occ:1.00
|
F33
|
C:9SN900
|
0.0
|
22.1
|
1.0
|
C27
|
C:9SN900
|
1.4
|
15.6
|
1.0
|
C28
|
C:9SN900
|
2.3
|
16.6
|
1.0
|
C25
|
C:9SN900
|
2.3
|
18.0
|
1.0
|
HC5
|
C:9SN900
|
2.6
|
22.6
|
1.0
|
HC28
|
C:9SN900
|
2.6
|
20.1
|
1.0
|
O26
|
C:9SN900
|
2.6
|
15.1
|
1.0
|
H
|
C:GLY279
|
2.7
|
25.5
|
1.0
|
C24
|
C:9SN900
|
2.8
|
24.8
|
1.0
|
HB1
|
C:ALA278
|
2.9
|
25.8
|
1.0
|
H
|
C:GLY302
|
2.9
|
24.8
|
1.0
|
HA2
|
C:GLY279
|
3.0
|
25.3
|
1.0
|
N4
|
C:9SN900
|
3.2
|
5.7
|
1.0
|
C5
|
C:9SN900
|
3.2
|
18.7
|
1.0
|
N
|
C:GLY279
|
3.2
|
21.9
|
1.0
|
O
|
C:GLY302
|
3.5
|
20.9
|
1.0
|
C29
|
C:9SN900
|
3.6
|
12.8
|
1.0
|
CA
|
C:GLY279
|
3.6
|
21.8
|
1.0
|
C31
|
C:9SN900
|
3.6
|
5.8
|
1.0
|
N
|
C:GLY302
|
3.7
|
21.3
|
1.0
|
CB
|
C:ALA278
|
3.7
|
22.2
|
1.0
|
HB3
|
C:ALA278
|
3.8
|
25.8
|
1.0
|
HB2
|
C:TYR211
|
3.8
|
25.3
|
1.0
|
HA3
|
C:GLY302
|
4.0
|
24.6
|
1.0
|
C
|
C:GLY302
|
4.0
|
26.4
|
1.0
|
C30
|
C:9SN900
|
4.1
|
12.3
|
1.0
|
O14
|
C:9SN900
|
4.1
|
15.3
|
1.0
|
CA
|
C:GLY302
|
4.1
|
21.1
|
1.0
|
HA
|
C:ILE301
|
4.2
|
25.2
|
1.0
|
C
|
C:ALA278
|
4.2
|
22.2
|
1.0
|
HA3
|
C:GLY279
|
4.2
|
25.3
|
1.0
|
O
|
C:HOH1246
|
4.2
|
20.1
|
1.0
|
HB2
|
C:ALA278
|
4.4
|
25.8
|
1.0
|
HC29
|
C:9SN900
|
4.5
|
15.6
|
1.0
|
CA
|
C:ALA278
|
4.5
|
22.4
|
1.0
|
N6
|
C:9SN900
|
4.6
|
18.9
|
1.0
|
C3
|
C:9SN900
|
4.6
|
18.4
|
1.0
|
C
|
C:GLY279
|
4.7
|
21.8
|
1.0
|
HG13
|
C:ILE301
|
4.7
|
24.9
|
1.0
|
CB
|
C:TYR211
|
4.7
|
21.8
|
1.0
|
HA
|
C:ALA278
|
4.7
|
26.0
|
1.0
|
C
|
C:ILE301
|
4.7
|
21.5
|
1.0
|
O
|
C:HOH1250
|
4.8
|
11.8
|
1.0
|
CG
|
C:TYR211
|
4.8
|
22.0
|
1.0
|
HG22
|
C:VAL309
|
4.8
|
25.7
|
1.0
|
N32
|
C:9SN900
|
4.8
|
15.7
|
1.0
|
H10B
|
C:9SN900
|
4.8
|
12.2
|
1.0
|
O
|
C:GLY300
|
4.8
|
22.2
|
1.0
|
HN1B
|
C:9SN900
|
4.9
|
14.4
|
1.0
|
O8
|
C:9SN900
|
4.9
|
18.4
|
1.0
|
CA
|
C:ILE301
|
4.9
|
21.7
|
1.0
|
H32B
|
C:9SN900
|
5.0
|
19.0
|
1.0
|
|
Fluorine binding site 4 out
of 4 in 5oe6
Go back to
Fluorine Binding Sites List in 5oe6
Fluorine binding site 4 out
of 4 in the Crystal Structure of the N-Terminal Domain of Pqsa in Complex with 6- Fluoroanthraniloyl-Amp (Crystal Form 1)
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 the N-Terminal Domain of Pqsa in Complex with 6- Fluoroanthraniloyl-Amp (Crystal Form 1) within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
D:F900
b:8.0
occ:1.00
|
F33
|
D:9SN900
|
0.0
|
8.0
|
1.0
|
C27
|
D:9SN900
|
1.4
|
8.0
|
1.0
|
C28
|
D:9SN900
|
2.3
|
8.0
|
1.0
|
C25
|
D:9SN900
|
2.3
|
8.0
|
1.0
|
HC28
|
D:9SN900
|
2.6
|
9.8
|
1.0
|
O26
|
D:9SN900
|
2.6
|
8.0
|
1.0
|
HC5
|
D:9SN900
|
2.6
|
9.8
|
1.0
|
H
|
D:GLY302
|
2.7
|
5.2
|
1.0
|
C24
|
D:9SN900
|
2.8
|
8.9
|
1.0
|
H
|
D:GLY279
|
2.8
|
7.3
|
1.0
|
HB1
|
D:ALA278
|
2.9
|
7.8
|
1.0
|
HA2
|
D:GLY279
|
3.1
|
7.1
|
1.0
|
N4
|
D:9SN900
|
3.3
|
8.0
|
1.0
|
C5
|
D:9SN900
|
3.3
|
8.0
|
1.0
|
N
|
D:GLY279
|
3.3
|
6.8
|
1.0
|
N
|
D:GLY302
|
3.5
|
4.9
|
1.0
|
O
|
D:GLY302
|
3.5
|
8.4
|
1.0
|
C29
|
D:9SN900
|
3.6
|
8.0
|
1.0
|
C31
|
D:9SN900
|
3.6
|
8.0
|
1.0
|
HA3
|
D:GLY302
|
3.6
|
4.6
|
1.0
|
CA
|
D:GLY279
|
3.7
|
6.6
|
1.0
|
CB
|
D:ALA278
|
3.7
|
7.2
|
1.0
|
HB3
|
D:ALA278
|
3.9
|
7.8
|
1.0
|
C
|
D:GLY302
|
3.9
|
4.5
|
1.0
|
CA
|
D:GLY302
|
3.9
|
4.5
|
1.0
|
HB2
|
D:TYR211
|
4.0
|
2.2
|
1.0
|
O14
|
D:9SN900
|
4.1
|
8.9
|
1.0
|
C30
|
D:9SN900
|
4.1
|
8.0
|
1.0
|
HA
|
D:ILE301
|
4.2
|
5.8
|
1.0
|
C
|
D:ALA278
|
4.3
|
7.0
|
1.0
|
HA3
|
D:GLY279
|
4.3
|
7.1
|
1.0
|
HB2
|
D:ALA278
|
4.4
|
7.8
|
1.0
|
HC29
|
D:9SN900
|
4.5
|
9.8
|
1.0
|
CA
|
D:ALA278
|
4.5
|
7.2
|
1.0
|
H10B
|
D:9SN900
|
4.5
|
9.8
|
1.0
|
HG22
|
D:VAL309
|
4.6
|
10.2
|
1.0
|
C
|
D:ILE301
|
4.6
|
8.8
|
1.0
|
N6
|
D:9SN900
|
4.6
|
8.0
|
1.0
|
C3
|
D:9SN900
|
4.7
|
8.0
|
1.0
|
HA
|
D:ALA278
|
4.7
|
7.8
|
1.0
|
HG13
|
D:ILE301
|
4.8
|
5.7
|
1.0
|
C
|
D:GLY279
|
4.8
|
6.5
|
1.0
|
N32
|
D:9SN900
|
4.8
|
8.0
|
1.0
|
HA2
|
D:GLY302
|
4.8
|
4.6
|
1.0
|
CB
|
D:TYR211
|
4.8
|
2.5
|
1.0
|
O
|
D:HOH1257
|
4.9
|
13.1
|
1.0
|
N
|
D:ALA303
|
4.9
|
5.0
|
1.0
|
CG
|
D:TYR211
|
4.9
|
2.6
|
1.0
|
CA
|
D:ILE301
|
4.9
|
5.5
|
1.0
|
HA
|
D:ALA303
|
4.9
|
12.4
|
1.0
|
O
|
D:GLY300
|
5.0
|
6.2
|
1.0
|
H32B
|
D:9SN900
|
5.0
|
9.8
|
1.0
|
HN1B
|
D:9SN900
|
5.0
|
9.8
|
1.0
|
O
|
D:HOH1225
|
5.0
|
9.6
|
1.0
|
|
Reference:
F.Witzgall,
W.Ewert,
W.Blankenfeldt.
Structures of the N-Terminal Domain of Pqsa in Complex with Anthraniloyl- and 6-Fluoroanthraniloyl-Amp: Substrate Activation in Pseudomonas Quinolone Signal (Pqs) Biosynthesis. Chembiochem V. 18 2045 2017.
ISSN: ESSN 1439-7633
PubMed: 28834007
DOI: 10.1002/CBIC.201700374
Page generated: Thu Aug 1 12:21:25 2024
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