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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: Sun Dec 13 12:29:44 2020

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