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

Protein crystallography data

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

Other elements in 6mfe:

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

Arsenic (As) 1 atom

Fluorine Binding Sites:

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 6mfe

Go back to Fluorine Binding Sites List in 6mfe
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 6mfe

Go back to Fluorine Binding Sites List in 6mfe
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 6mfe

Go back to Fluorine Binding Sites List in 6mfe
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

Reference:

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
Page generated: Thu Aug 1 22:16:49 2024

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