Fluorine in PDB 6mfe: Schistosoma Mansoni (Blood Fluke) Sulfotransferase/Cidd-0000773 (Compound 11G) Complex

The structure of Schistosoma Mansoni (Blood Fluke) Sulfotransferase/Cidd-0000773 (Compound 11G) Complex, PDB code: 6mfe was solved by A.B.Taylor, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	42.66 / 1.44
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	140.553, 39.565, 53.674, 90.00, 90.00, 90.00
R / Rfree (%)	16.5 / 21.1

The structure of Schistosoma Mansoni (Blood Fluke) Sulfotransferase/Cidd-0000773 (Compound 11G) Complex also contains other interesting chemical elements:

Arsenic

(As)

1 atom

The binding sites of Fluorine atom in the Schistosoma Mansoni (Blood Fluke) Sulfotransferase/Cidd-0000773 (Compound 11G) Complex (pdb code 6mfe). 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-0000773 (Compound 11G) Complex, PDB code: 6mfe:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Schistosoma Mansoni (Blood Fluke) Sulfotransferase/Cidd-0000773 (Compound 11G) 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-0000773 (Compound 11G) Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:F302 b:61.5 occ:1.00 F A:S73302 0.0 61.5 1.0 C16 A:S73302 1.3 62.9 1.0 F1 A:S73302 2.2 63.7 1.0 F2 A:S73302 2.2 64.9 1.0 O3 A:S73302 2.3 61.7 1.0 C15 A:S73302 2.9 61.8 1.0 C17 A:S73302 2.9 59.7 1.0 CD1 A:LEU147 3.2 27.9 1.0 CZ A:PHE43 3.4 46.6 1.0 CE2 A:PHE43 3.8 45.1 1.0 CG2 A:ILE42 3.9 18.2 1.0 CD2 A:LEU236 4.1 20.8 1.0 CE1 A:PHE43 4.1 46.5 1.0 C14 A:S73302 4.2 63.3 1.0 C18 A:S73302 4.3 59.7 1.0 CD2 A:LEU147 4.4 26.1 1.0 CG A:LEU147 4.4 25.3 1.0 CD1 A:ILE42 4.7 17.8 1.0 CD2 A:PHE43 4.8 42.9 1.0 CB A:ILE42 4.9 15.5 1.0

Fluorine binding site 2 out of 3 in the Schistosoma Mansoni (Blood Fluke) Sulfotransferase/Cidd-0000773 (Compound 11G) 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-0000773 (Compound 11G) Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:F302 b:63.7 occ:1.00 F1 A:S73302 0.0 63.7 1.0 C16 A:S73302 1.3 62.9 1.0 F2 A:S73302 2.1 64.9 1.0 F A:S73302 2.2 61.5 1.0 O3 A:S73302 2.2 61.7 1.0 CZ A:PHE43 2.7 46.6 1.0 CE2 A:PHE43 2.9 45.1 1.0 C15 A:S73302 3.5 61.8 1.0 CD2 A:LEU236 3.7 20.8 1.0 CE2 A:PHE39 3.7 22.9 1.0 CD1 A:ILE257 3.8 53.7 1.0 CD2 A:PHE39 3.9 22.6 1.0 CG1 A:ILE257 3.9 54.9 1.0 CE1 A:PHE43 4.0 46.5 1.0 CD2 A:PHE43 4.2 42.9 1.0 CZ A:PHE39 4.2 21.6 1.0 C17 A:S73302 4.2 59.7 1.0 C14 A:S73302 4.4 63.3 1.0 CG A:PHE39 4.5 17.2 1.0 CE1 A:PHE39 4.8 20.6 1.0 CD1 A:PHE39 4.9 19.5 1.0

Fluorine binding site 3 out of 3 in the Schistosoma Mansoni (Blood Fluke) Sulfotransferase/Cidd-0000773 (Compound 11G) 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-0000773 (Compound 11G) Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:F302 b:64.9 occ:1.00 F2 A:S73302 0.0 64.9 1.0 C16 A:S73302 1.3 62.9 1.0 F1 A:S73302 2.1 63.7 1.0 F A:S73302 2.2 61.5 1.0 O3 A:S73302 2.2 61.7 1.0 CE2 A:PHE43 2.9 45.1 1.0 C15 A:S73302 3.2 61.8 1.0 CZ A:PHE43 3.3 46.6 1.0 CD1 A:ILE42 3.5 17.8 1.0 CG2 A:ILE42 3.6 18.2 1.0 CG A:PHE39 3.7 17.2 1.0 CD2 A:PHE43 3.7 42.9 1.0 CD2 A:PHE39 3.8 22.6 1.0 CD1 A:PHE39 3.8 19.5 1.0 CB A:ILE42 3.9 15.5 1.0 CE2 A:PHE39 3.9 22.9 1.0 CE1 A:PHE39 4.0 20.6 1.0 C14 A:S73302 4.0 63.3 1.0 C17 A:S73302 4.0 59.7 1.0 CZ A:PHE39 4.0 21.6 1.0 CG1 A:ILE42 4.3 15.1 1.0 CB A:PHE39 4.4 16.3 1.0 CE1 A:PHE43 4.4 46.5 1.0 CA A:PHE39 4.5 15.0 1.0 CG A:PHE43 4.7 38.0 1.0 CD1 A:LEU147 4.9 27.9 1.0

A.Rugel, R.S.Tarpley, A.Lopez, T.Menard, M.A.Guzman, A.B.Taylor, X.Cao, D.Kovalskyy, F.D.Chevalier, T.J.C.Anderson, P.J.Hart, P.T.Loverde, S.F.Mchardy. Design, Synthesis, and Characterization of Novel Small Molecules As Broad Range Antischistosomal Agents. Acs Med Chem Lett V. 9 967 2018.
ISSN: ISSN 1948-5875
PubMed: 30344901
DOI: 10.1021/ACSMEDCHEMLETT.8B00257