Fluorine in PDB 8e5q: Schistosoma Mansoni (Blood Fluke) Sulfotransferase/Cidd-0150303 Complex

The structure of Schistosoma Mansoni (Blood Fluke) Sulfotransferase/Cidd-0150303 Complex, PDB code: 8e5q 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)	49.13 / 1.33
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	46.769, 58.486, 90.528, 90, 90, 90
R / Rfree (%)	18.1 / 21.7

The binding sites of Fluorine atom in the Schistosoma Mansoni (Blood Fluke) Sulfotransferase/Cidd-0150303 Complex (pdb code 8e5q). 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-0150303 Complex, PDB code: 8e5q:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Schistosoma Mansoni (Blood Fluke) Sulfotransferase/Cidd-0150303 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-0150303 Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:50.0 occ:0.82 F30 A:UMI401 0.0 50.0 0.8 C29 A:UMI401 1.3 48.8 0.8 F32 A:UMI401 2.1 51.1 0.8 F31 A:UMI401 2.2 49.0 0.8 C27 A:UMI401 2.3 44.1 0.8 CE2 A:TYR154 2.9 37.5 1.0 C26 A:UMI401 3.1 43.6 0.8 C28 A:UMI401 3.2 40.9 0.8 CD2 A:TYR154 3.3 38.8 1.0 OE2 A:GLU141 3.5 46.4 1.0 CE A:LYS137 3.6 36.2 1.0 CZ A:TYR154 3.6 36.5 1.0 CG A:GLU141 3.7 33.5 1.0 CD A:GLU141 4.0 41.2 1.0 OH A:TYR154 4.0 39.3 1.0 CG A:LYS137 4.2 25.3 1.0 CG A:TYR154 4.3 37.5 1.0 C25 A:UMI401 4.3 42.3 0.8 C23 A:UMI401 4.4 39.0 0.8 NZ A:LYS137 4.5 40.8 1.0 CE1 A:TYR154 4.5 40.9 1.0 CD A:LYS137 4.5 29.2 1.0 CD1 A:TYR154 4.8 41.2 1.0 C24 A:UMI401 4.9 40.1 0.8 CG A:PRO130 4.9 24.9 1.0

Fluorine binding site 2 out of 3 in the Schistosoma Mansoni (Blood Fluke) Sulfotransferase/Cidd-0150303 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-0150303 Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:49.0 occ:0.82 F31 A:UMI401 0.0 49.0 0.8 C29 A:UMI401 1.3 48.8 0.8 F30 A:UMI401 2.2 50.0 0.8 F32 A:UMI401 2.2 51.1 0.8 C27 A:UMI401 2.3 44.1 0.8 C26 A:UMI401 2.7 43.6 0.8 CD A:PRO130 3.2 23.8 1.0 CG A:PRO130 3.3 24.9 1.0 C28 A:UMI401 3.5 40.9 0.8 CE A:LYS137 3.8 36.2 1.0 CG A:LYS137 4.0 25.3 1.0 O A:PRO130 4.0 24.3 1.0 C25 A:UMI401 4.1 42.3 0.8 N A:PRO130 4.1 20.2 1.0 CD A:LYS137 4.2 29.2 1.0 NZ A:LYS137 4.5 40.8 1.0 CB A:PRO130 4.5 23.0 1.0 C23 A:UMI401 4.6 39.0 0.8 CA A:LEU129 4.7 19.7 1.0 CA A:PRO130 4.8 20.9 1.0 C A:LEU129 4.8 18.5 1.0 C A:PRO130 4.8 20.8 1.0 O A:VAL128 4.8 23.3 1.0 C24 A:UMI401 4.9 40.1 0.8 CE2 A:TYR154 4.9 37.5 1.0

Fluorine binding site 3 out of 3 in the Schistosoma Mansoni (Blood Fluke) Sulfotransferase/Cidd-0150303 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-0150303 Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:51.1 occ:0.82 F32 A:UMI401 0.0 51.1 0.8 C29 A:UMI401 1.3 48.8 0.8 F30 A:UMI401 2.1 50.0 0.8 F31 A:UMI401 2.2 49.0 0.8 C27 A:UMI401 2.3 44.1 0.8 C28 A:UMI401 2.7 40.9 0.8 CG2 A:ILE140 3.3 24.8 1.0 CG A:PRO130 3.6 24.9 1.0 C26 A:UMI401 3.6 43.6 0.8 CD A:PRO130 3.7 23.8 1.0 CB A:ILE140 4.0 22.8 1.0 CG A:GLU141 4.0 33.5 1.0 C23 A:UMI401 4.0 39.0 0.8 CG A:LYS137 4.1 25.3 1.0 CE2 A:TYR154 4.3 37.5 1.0 OH A:TYR154 4.3 39.3 1.0 CZ A:TYR154 4.4 36.5 1.0 OD2 A:ASP144 4.4 33.1 1.0 C14 A:UMI401 4.5 29.8 0.8 O A:LYS137 4.5 23.4 1.0 N A:GLU141 4.6 22.0 1.0 CD1 A:ILE140 4.7 28.0 1.0 C25 A:UMI401 4.7 42.3 0.8 CE A:LYS137 4.7 36.2 1.0 C A:ILE140 4.8 23.0 1.0 OE2 A:GLU141 4.9 46.4 1.0 CD A:GLU141 4.9 41.2 1.0 C24 A:UMI401 4.9 40.1 0.8 CG1 A:ILE140 4.9 25.0 1.0 CD A:LYS137 5.0 29.2 1.0 CD2 A:TYR154 5.0 38.8 1.0 C22 A:UMI401 5.0 35.6 0.8 CA A:GLU141 5.0 23.8 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