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Fluorine in PDB 9my6: Structure of the Base Double Mutant V336A/S247C, An Nrps Adenylation Domain in the Acinetobactin Biosynthetic Pathway Bound to 4-Fluoro Salicylic Acid

Enzymatic activity of Structure of the Base Double Mutant V336A/S247C, An Nrps Adenylation Domain in the Acinetobactin Biosynthetic Pathway Bound to 4-Fluoro Salicylic Acid

All present enzymatic activity of Structure of the Base Double Mutant V336A/S247C, An Nrps Adenylation Domain in the Acinetobactin Biosynthetic Pathway Bound to 4-Fluoro Salicylic Acid:
2.7.7.58;

Protein crystallography data

The structure of Structure of the Base Double Mutant V336A/S247C, An Nrps Adenylation Domain in the Acinetobactin Biosynthetic Pathway Bound to 4-Fluoro Salicylic Acid, PDB code: 9my6 was solved by S.F.Ahmed, A.M.Gulick, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 63.78 / 2.07
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 65.424, 141.246, 148.464, 90, 90, 90
R / Rfree (%) 19.1 / 21.8

Other elements in 9my6:

The structure of Structure of the Base Double Mutant V336A/S247C, An Nrps Adenylation Domain in the Acinetobactin Biosynthetic Pathway Bound to 4-Fluoro Salicylic Acid also contains other interesting chemical elements:

Calcium (Ca) 8 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Structure of the Base Double Mutant V336A/S247C, An Nrps Adenylation Domain in the Acinetobactin Biosynthetic Pathway Bound to 4-Fluoro Salicylic Acid (pdb code 9my6). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Structure of the Base Double Mutant V336A/S247C, An Nrps Adenylation Domain in the Acinetobactin Biosynthetic Pathway Bound to 4-Fluoro Salicylic Acid, PDB code: 9my6:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 9my6

Go back to Fluorine Binding Sites List in 9my6
Fluorine binding site 1 out of 2 in the Structure of the Base Double Mutant V336A/S247C, An Nrps Adenylation Domain in the Acinetobactin Biosynthetic Pathway Bound to 4-Fluoro Salicylic Acid


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structure of the Base Double Mutant V336A/S247C, An Nrps Adenylation Domain in the Acinetobactin Biosynthetic Pathway Bound to 4-Fluoro Salicylic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F601

b:42.6
occ:0.79
 F08 B:OOI601 0.0 42.6 0.8
C07 B:OOI601 1.4 39.6 0.8
C09 B:OOI601 2.4 38.3 0.8
C06 B:OOI601 2.4 38.2 0.8
H2 B:OOI601 2.6 46.0 0.8
H3 B:OOI601 2.6 46.1 0.8
CB B:CYS247 3.1 39.6 1.0
CB B:ALA336 3.5 38.4 1.0
CD1 B:PHE243 3.5 37.2 1.0
CG1 B:VAL344 3.5 40.4 1.0
C10 B:OOI601 3.6 39.4 0.8
C05 B:OOI601 3.6 40.3 0.8
SG B:CYS247 3.7 45.4 1.0
CE1 B:PHE243 3.8 40.0 1.0
C04 B:OOI601 4.1 40.3 0.8
O B:CYS247 4.1 38.7 1.0
N B:GLY338 4.3 37.6 1.0
CG B:PHE243 4.3 37.5 1.0
CE1 B:TYR346 4.3 39.7 1.0
CA B:GLY338 4.4 38.8 1.0
CA B:CYS247 4.5 41.0 1.0
H1 B:OOI601 4.5 48.5 0.8
CA B:ALA336 4.6 39.2 1.0
C B:ALA336 4.6 41.8 1.0
OH B:TYR346 4.6 36.7 1.0
CA B:PHE243 4.6 35.1 1.0
N B:PHE337 4.7 39.5 1.0
C B:PHE337 4.7 39.5 1.0
CZ B:TYR346 4.7 40.5 1.0
CB B:PHE243 4.8 36.0 1.0
C B:CYS247 4.8 40.8 1.0
CB B:VAL344 4.8 41.1 1.0
CG2 B:VAL344 4.8 42.4 1.0
CZ B:PHE243 4.8 37.3 1.0
O11 B:OOI601 4.8 37.6 0.8
H5 B:OOI601 4.9 45.3 0.8

Fluorine binding site 2 out of 2 in 9my6

Go back to Fluorine Binding Sites List in 9my6
Fluorine binding site 2 out of 2 in the Structure of the Base Double Mutant V336A/S247C, An Nrps Adenylation Domain in the Acinetobactin Biosynthetic Pathway Bound to 4-Fluoro Salicylic Acid


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Structure of the Base Double Mutant V336A/S247C, An Nrps Adenylation Domain in the Acinetobactin Biosynthetic Pathway Bound to 4-Fluoro Salicylic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F601

b:49.2
occ:0.75
 F08 A:OOI601 0.0 49.2 0.8
C07 A:OOI601 1.4 45.9 0.8
C06 A:OOI601 2.4 43.5 0.8
C09 A:OOI601 2.4 43.1 0.8
H2 A:OOI601 2.6 52.4 0.8
H3 A:OOI601 2.6 51.9 0.8
CB A:CYS247 3.4 46.1 1.0
CB A:ALA336 3.4 46.6 1.0
CG1 A:VAL344 3.4 47.4 1.0
CD1 A:PHE243 3.5 43.8 1.0
C05 A:OOI601 3.6 44.7 0.8
C10 A:OOI601 3.7 43.2 0.8
CE1 A:PHE243 3.8 47.0 1.0
SG A:CYS247 4.0 49.7 1.0
C04 A:OOI601 4.1 45.3 0.8
N A:GLY338 4.2 40.1 1.0
O A:CYS247 4.2 48.7 1.0
CG A:PHE243 4.2 41.5 1.0
C A:ALA336 4.4 49.3 1.0
CA A:GLY338 4.4 44.2 1.0
CE1 A:TYR346 4.4 49.6 1.0
CA A:ALA336 4.4 48.2 1.0
H1 A:OOI601 4.5 53.8 0.8
N A:PHE337 4.5 47.2 1.0
C A:PHE337 4.6 46.1 1.0
CZ A:PHE243 4.7 44.4 1.0
CA A:CYS247 4.7 48.0 1.0
CB A:VAL344 4.7 46.3 1.0
OH A:TYR346 4.7 47.1 1.0
CB A:PHE243 4.7 41.6 1.0
CA A:PHE243 4.7 41.9 1.0
O A:ALA336 4.8 47.7 1.0
CG2 A:VAL344 4.8 45.6 1.0
O11 A:OOI601 4.8 41.8 0.8
CZ A:TYR346 4.8 49.7 1.0
C A:CYS247 4.9 49.6 1.0
O A:ASN345 5.0 48.2 1.0
CA A:PHE337 5.0 44.0 1.0

Reference:

S.F.Ahmed, A.M.Gulick. Structure of the Base Double Mutant V336A/S247C, An Nrps Adenylation Domain in the Acinetobactin Biosynthetic Pathway Bound to 4-Fluoro Salicylic Acid To Be Published.
Page generated: Wed Jul 16 11:52:21 2025

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