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Fluorine in PDB 6bds: Schistosoma Mansoni (Blood Fluke) Sulfotransferase/Cidd-0000204 (Compound 11F) Complex

Protein crystallography data

The structure of Schistosoma Mansoni (Blood Fluke) Sulfotransferase/Cidd-0000204 (Compound 11F) Complex, PDB code: 6bds 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) 38.07 / 1.53
Space group P 21 21 2
Cell size a, b, c (Å), α, β, γ (°) 140.780, 39.541, 53.561, 90.00, 90.00, 90.00
R / Rfree (%) 15.1 / 20.2

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Schistosoma Mansoni (Blood Fluke) Sulfotransferase/Cidd-0000204 (Compound 11F) Complex (pdb code 6bds). 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-0000204 (Compound 11F) Complex, PDB code: 6bds:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 6bds

Go back to Fluorine Binding Sites List in 6bds
Fluorine binding site 1 out of 3 in the Schistosoma Mansoni (Blood Fluke) Sulfotransferase/Cidd-0000204 (Compound 11F) 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-0000204 (Compound 11F) Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F302

b:45.2
occ:1.00
F20 A:DJ4302 0.0 45.2 1.0
C19 A:DJ4302 1.3 45.5 1.0
F22 A:DJ4302 2.1 48.8 1.0
F21 A:DJ4302 2.1 43.4 1.0
C12 A:DJ4302 2.3 45.1 1.0
C16 A:DJ4302 2.8 46.0 1.0
CE2 A:PHE43 3.3 35.2 1.0
CD1 A:ILE42 3.3 19.0 1.0
CZ A:PHE43 3.4 35.7 1.0
C11 A:DJ4302 3.4 41.7 1.0
CE1 A:PHE39 3.6 20.7 1.0
CD1 A:PHE39 3.7 19.6 1.0
CZ A:PHE39 3.7 23.3 1.0
CG A:PHE39 3.9 20.9 1.0
CE2 A:PHE39 3.9 23.6 1.0
CD2 A:PHE39 4.0 25.1 1.0
CG2 A:ILE42 4.0 18.1 1.0
C18 A:DJ4302 4.1 43.8 1.0
CB A:ILE42 4.3 17.2 1.0
CD2 A:PHE43 4.3 33.7 1.0
CG1 A:ILE42 4.4 16.3 1.0
CE1 A:PHE43 4.5 35.5 1.0
C10 A:DJ4302 4.5 40.8 1.0
CB A:PHE39 4.7 18.1 1.0
C9 A:DJ4302 4.8 39.7 1.0
CD2 A:LEU236 4.9 23.5 1.0
CA A:PHE39 4.9 15.0 1.0
CD1 A:LEU147 4.9 28.4 1.0

Fluorine binding site 2 out of 3 in 6bds

Go back to Fluorine Binding Sites List in 6bds
Fluorine binding site 2 out of 3 in the Schistosoma Mansoni (Blood Fluke) Sulfotransferase/Cidd-0000204 (Compound 11F) 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-0000204 (Compound 11F) Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F302

b:43.4
occ:1.00
F21 A:DJ4302 0.0 43.4 1.0
C19 A:DJ4302 1.3 45.5 1.0
F20 A:DJ4302 2.1 45.2 1.0
F22 A:DJ4302 2.2 48.8 1.0
C12 A:DJ4302 2.3 45.1 1.0
C11 A:DJ4302 2.7 41.7 1.0
CZ A:PHE43 2.9 35.7 1.0
C16 A:DJ4302 3.6 46.0 1.0
CD2 A:LEU236 3.6 23.5 1.0
CD1 A:LEU147 3.6 28.4 1.0
CE2 A:PHE43 3.7 35.2 1.0
CE1 A:PHE43 3.8 35.5 1.0
C10 A:DJ4302 4.1 40.8 1.0
CG2 A:ILE42 4.4 18.1 1.0
CD1 A:LEU256 4.4 52.4 1.0
CG A:LEU236 4.6 16.2 1.0
CD2 A:LEU147 4.7 29.2 1.0
C18 A:DJ4302 4.7 43.8 1.0
CG A:LEU147 4.8 27.1 1.0
CD2 A:PHE43 4.9 33.7 1.0
CD1 A:ILE42 4.9 19.0 1.0
C9 A:DJ4302 4.9 39.7 1.0
CD1 A:PHE43 4.9 32.6 1.0

Fluorine binding site 3 out of 3 in 6bds

Go back to Fluorine Binding Sites List in 6bds
Fluorine binding site 3 out of 3 in the Schistosoma Mansoni (Blood Fluke) Sulfotransferase/Cidd-0000204 (Compound 11F) 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-0000204 (Compound 11F) Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F302

b:48.8
occ:1.00
F22 A:DJ4302 0.0 48.8 1.0
C19 A:DJ4302 1.3 45.5 1.0
F20 A:DJ4302 2.1 45.2 1.0
F21 A:DJ4302 2.2 43.4 1.0
C12 A:DJ4302 2.3 45.1 1.0
C16 A:DJ4302 2.9 46.0 1.0
CD2 A:LEU236 3.1 23.5 1.0
CE2 A:PHE39 3.4 23.6 1.0
C11 A:DJ4302 3.4 41.7 1.0
CZ A:PHE39 3.5 23.3 1.0
CZ A:PHE43 3.8 35.7 1.0
CE2 A:PHE43 4.0 35.2 1.0
CD1 A:LEU256 4.0 52.4 1.0
CD2 A:PHE39 4.0 25.1 1.0
CD2 A:LEU256 4.0 51.6 1.0
CE1 A:PHE39 4.2 20.7 1.0
C18 A:DJ4302 4.2 43.8 1.0
SD A:MET233 4.3 37.7 1.0
CE A:MET233 4.5 39.5 1.0
CG A:LEU236 4.6 16.2 1.0
CG A:PHE39 4.6 20.9 1.0
C10 A:DJ4302 4.6 40.8 1.0
CD1 A:PHE39 4.7 19.6 1.0
CG A:LEU256 4.7 52.7 1.0
C9 A:DJ4302 4.9 39.7 1.0
CE1 A:PHE43 5.0 35.5 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 18:05:48 2024

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