Fluorine in PDB 8e5r: Schistosoma Mansoni (Blood Fluke) Sulfotransferase/Cidd-0150610 Complex

The structure of Schistosoma Mansoni (Blood Fluke) Sulfotransferase/Cidd-0150610 Complex, PDB code: 8e5r was solved by A.B.Taylor, S.N.Alwan, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	53.84 / 1.40
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	140.889, 39.668, 53.839, 90, 90, 90
R / Rfree (%)	16.9 / 19.9

The structure of Schistosoma Mansoni (Blood Fluke) Sulfotransferase/Cidd-0150610 Complex also contains other interesting chemical elements:

Arsenic

(As)

2 atoms

The binding sites of Fluorine atom in the Schistosoma Mansoni (Blood Fluke) Sulfotransferase/Cidd-0150610 Complex (pdb code 8e5r). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Schistosoma Mansoni (Blood Fluke) Sulfotransferase/Cidd-0150610 Complex, PDB code: 8e5r:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Schistosoma Mansoni (Blood Fluke) Sulfotransferase/Cidd-0150610 Complex


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Schistosoma Mansoni (Blood Fluke) Sulfotransferase/Cidd-0150610 Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:76.9 occ:0.85 F14 A:ULX401 0.0 76.9 0.8 C13 A:ULX401 1.3 74.4 0.8 F15 A:ULX401 2.1 75.2 0.8 F16 A:ULX401 2.2 78.6 0.8 C26 A:ULX401 2.3 64.9 0.8 C27 A:ULX401 2.7 60.8 0.8 CE A:MET233 3.2 47.6 1.0 SD A:MET233 3.2 38.8 1.0 CD2 A:LEU236 3.2 33.8 1.0 CZ A:PHE39 3.5 35.7 1.0 C25 A:ULX401 3.5 60.1 0.8 O A:HOH609 3.8 42.7 1.0 CE2 A:PHE39 3.9 33.4 1.0 C28 A:ULX401 4.1 57.2 0.8 CE1 A:PHE39 4.2 33.9 1.0 CG A:LEU236 4.3 28.4 1.0 CD1 A:LEU256 4.6 49.5 1.0 CZ A:PHE43 4.6 35.9 1.0 C24 A:ULX401 4.6 58.8 0.8 CE2 A:PHE43 4.8 37.1 1.0 C23 A:ULX401 4.9 54.0 0.8 CD2 A:PHE39 4.9 30.9 1.0 CG A:MET233 5.0 30.6 1.0

Fluorine binding site 2 out of 3 in the Schistosoma Mansoni (Blood Fluke) Sulfotransferase/Cidd-0150610 Complex


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Schistosoma Mansoni (Blood Fluke) Sulfotransferase/Cidd-0150610 Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:75.2 occ:0.85 F15 A:ULX401 0.0 75.2 0.8 C13 A:ULX401 1.3 74.4 0.8 F14 A:ULX401 2.1 76.9 0.8 F16 A:ULX401 2.2 78.6 0.8 C26 A:ULX401 2.3 64.9 0.8 C25 A:ULX401 3.1 60.1 0.8 C27 A:ULX401 3.2 60.8 0.8 CD1 A:LEU147 3.2 29.9 1.0 CZ A:PHE43 3.3 35.9 1.0 CD2 A:LEU236 3.5 33.8 1.0 CE2 A:PHE43 3.9 37.1 1.0 CE1 A:PHE43 4.3 37.9 1.0 C24 A:ULX401 4.3 58.8 0.8 CG A:LEU236 4.3 28.4 1.0 O A:HOH609 4.4 42.7 1.0 C28 A:ULX401 4.4 57.2 0.8 CG A:LEU147 4.5 28.9 1.0 CD2 A:LEU147 4.7 31.7 1.0 CD1 A:LEU240 4.7 25.6 1.0 C23 A:ULX401 4.9 54.0 0.8 CE A:MET233 4.9 47.6 1.0 CG2 A:ILE42 4.9 27.8 1.0

Fluorine binding site 3 out of 3 in the Schistosoma Mansoni (Blood Fluke) Sulfotransferase/Cidd-0150610 Complex


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Schistosoma Mansoni (Blood Fluke) Sulfotransferase/Cidd-0150610 Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:78.6 occ:0.85 F16 A:ULX401 0.0 78.6 0.8 C13 A:ULX401 1.3 74.4 0.8 F15 A:ULX401 2.2 75.2 0.8 F14 A:ULX401 2.2 76.9 0.8 O A:HOH609 2.2 42.7 1.0 C26 A:ULX401 2.3 64.9 0.8 C25 A:ULX401 2.6 60.1 0.8 CD2 A:LEU236 3.0 33.8 1.0 CG A:LEU236 3.4 28.4 1.0 C27 A:ULX401 3.5 60.8 0.8 CE A:MET233 3.5 47.6 1.0 C24 A:ULX401 4.0 58.8 0.8 SD A:MET233 4.0 38.8 1.0 CB A:LEU236 4.2 25.9 1.0 CD1 A:LEU240 4.3 25.6 1.0 CD1 A:LEU147 4.3 29.9 1.0 C28 A:ULX401 4.6 57.2 0.8 O A:HOH639 4.6 31.8 1.0 CD1 A:LEU236 4.6 31.7 1.0 OG1 A:THR237 4.7 28.7 1.0 C23 A:ULX401 4.8 54.0 0.8 N A:THR237 5.0 24.0 1.0

S.N.Alwan, A.B.Taylor, J.Rhodes, M.Tidwell, S.F.Mchardy, P.T.Loverde. Oxamniquine Derivatives Overcome Praziquantel Treatment Limitations For Schistosomiasis. Plos Pathog. V. 19 11018 2023.
ISSN: ESSN 1553-7374
PubMed: 37428793
DOI: 10.1371/JOURNAL.PPAT.1011018