Fluorine in PDB 1y0s: Crystal Structure of Ppar Delta Complexed with GW2331

The structure of Crystal Structure of Ppar Delta Complexed with GW2331, PDB code: 1y0s was solved by I.Takada, R.T.Yu, H.E.Xu, R.X.Xu, M.H.Lambert, V.G.Montana, S.A.Kliewer, R.M.Evans, K.Umesono, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 2.65
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	39.356, 94.523, 96.492, 90.00, 97.92, 90.00
R / Rfree (%)	21 / 26.1

The structure of Crystal Structure of Ppar Delta Complexed with GW2331 also contains other interesting chemical elements:

Iodine

(I)

11 atoms

The binding sites of Fluorine atom in the Crystal Structure of Ppar Delta Complexed with GW2331 (pdb code 1y0s). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Crystal Structure of Ppar Delta Complexed with GW2331, PDB code: 1y0s:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the Crystal Structure of Ppar Delta Complexed with GW2331


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of Ppar Delta Complexed with GW2331 within 5.0Å range: probe atom residue distance (Å) B Occ A:F482 b:48.1 occ:1.00 F7 A:331482 0.0 48.1 1.0 C3 A:331482 1.3 45.2 1.0 C6 A:331482 2.3 43.9 1.0 C1 A:331482 2.4 43.0 1.0 H36 A:331482 2.4 40.6 1.0 N2 A:331482 2.6 40.5 1.0 H38 A:331482 2.6 44.0 1.0 CG2 A:ILE326 2.9 23.1 1.0 O A:ILE326 3.2 29.2 1.0 H45 A:331482 3.2 31.8 1.0 CB A:LEU330 3.4 28.6 1.0 CD1 A:LEU330 3.4 26.1 1.0 O A:HOH155 3.6 41.1 1.0 C11 A:331482 3.6 43.2 1.0 C4 A:331482 3.6 41.9 1.0 C5 A:331482 3.7 39.2 1.0 CG A:LEU330 3.8 26.2 1.0 H51 A:331482 3.9 31.3 1.0 C A:ILE326 3.9 29.6 1.0 CA A:LEU330 3.9 32.5 1.0 H40 A:331482 3.9 33.7 1.0 C8 A:331482 4.1 43.8 1.0 C15 A:331482 4.1 31.4 1.0 CD2 A:LEU330 4.2 25.7 1.0 CB A:ILE326 4.3 26.4 1.0 C12 A:331482 4.3 33.5 1.0 N A:LEU330 4.3 32.4 1.0 N9 A:331482 4.4 36.2 1.0 O10 A:331482 4.4 41.7 1.0 CA A:ILE326 4.5 27.8 1.0 CD1 A:PHE327 4.5 29.5 1.0 H37 A:331482 4.5 42.3 1.0 F14 A:331482 4.6 46.1 1.0 N A:PHE327 4.7 29.7 1.0 C20 A:331482 4.8 31.3 1.0 CE1 A:PHE327 4.8 32.4 1.0 CA A:PHE327 4.8 28.9 1.0 H44 A:331482 4.8 31.7 1.0 C17 A:331482 5.0 31.1 1.0

Fluorine binding site 2 out of 4 in the Crystal Structure of Ppar Delta Complexed with GW2331


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of Ppar Delta Complexed with GW2331 within 5.0Å range: probe atom residue distance (Å) B Occ A:F482 b:46.1 occ:1.00 F14 A:331482 0.0 46.1 1.0 C11 A:331482 1.3 43.2 1.0 C6 A:331482 2.3 43.9 1.0 C8 A:331482 2.4 43.8 1.0 H38 A:331482 2.5 44.0 1.0 H39 A:331482 2.6 43.7 1.0 O A:HOH42 3.2 41.4 1.0 CB A:MET329 3.3 34.9 1.0 C3 A:331482 3.5 45.2 1.0 C4 A:331482 3.7 41.9 1.0 O A:MET329 3.8 32.8 1.0 C A:MET329 3.8 32.8 1.0 O A:HOH83 3.9 36.6 1.0 C1 A:331482 4.1 43.0 1.0 N A:LEU330 4.2 32.4 1.0 SD A:MET329 4.2 39.6 1.0 CG2 A:THR292 4.3 22.5 1.0 CA A:MET329 4.3 33.6 1.0 CG A:MET329 4.4 35.7 1.0 CA A:LEU330 4.5 32.5 1.0 H37 A:331482 4.5 42.3 1.0 O A:ILE326 4.6 29.2 1.0 OG1 A:THR292 4.6 29.5 1.0 F7 A:331482 4.6 48.1 1.0 CE A:MET329 4.9 37.9 1.0

Fluorine binding site 3 out of 4 in the Crystal Structure of Ppar Delta Complexed with GW2331


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of Ppar Delta Complexed with GW2331 within 5.0Å range: probe atom residue distance (Å) B Occ B:F479 b:56.2 occ:1.00 F7 B:331479 0.0 56.2 1.0 C3 B:331479 1.4 55.9 1.0 C1 B:331479 2.4 54.6 1.0 C6 B:331479 2.4 55.9 1.0 H36 B:331479 2.6 53.6 1.0 H38 B:331479 2.7 55.7 1.0 N2 B:331479 2.7 54.0 1.0 CG2 B:ILE326 3.0 28.8 1.0 H45 B:331479 3.2 43.2 1.0 O B:ILE326 3.3 34.5 1.0 CB B:LEU330 3.3 34.1 1.0 CD1 B:LEU330 3.3 31.7 1.0 CG B:LEU330 3.6 32.1 1.0 C4 B:331479 3.6 54.5 1.0 C11 B:331479 3.7 54.4 1.0 CD2 B:LEU330 3.8 31.4 1.0 CA B:LEU330 3.8 35.9 1.0 C5 B:331479 3.9 51.2 1.0 C B:ILE326 3.9 32.7 1.0 H51 B:331479 3.9 41.1 1.0 C8 B:331479 4.2 55.4 1.0 N B:LEU330 4.2 36.8 1.0 C15 B:331479 4.2 43.2 1.0 H40 B:331479 4.2 45.5 1.0 CB B:ILE326 4.3 30.4 1.0 CD1 B:PHE327 4.5 25.4 1.0 C12 B:331479 4.5 45.2 1.0 H37 B:331479 4.5 54.8 1.0 CA B:ILE326 4.5 31.7 1.0 N9 B:331479 4.6 48.4 1.0 O10 B:331479 4.6 53.2 1.0 N B:PHE327 4.6 31.9 1.0 CA B:PHE327 4.7 31.5 1.0 CE1 B:PHE327 4.8 26.5 1.0 F14 B:331479 4.8 54.2 1.0 C20 B:331479 4.8 40.9 1.0 H44 B:331479 4.9 43.2 1.0

Fluorine binding site 4 out of 4 in the Crystal Structure of Ppar Delta Complexed with GW2331


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Crystal Structure of Ppar Delta Complexed with GW2331 within 5.0Å range: probe atom residue distance (Å) B Occ B:F479 b:54.2 occ:1.00 F14 B:331479 0.0 54.2 1.0 C11 B:331479 1.3 54.4 1.0 C8 B:331479 2.3 55.4 1.0 C6 B:331479 2.4 55.9 1.0 H39 B:331479 2.6 55.4 1.0 H38 B:331479 2.6 55.7 1.0 O B:HOH114 3.4 43.1 1.0 O B:HOH84 3.4 45.3 1.0 CB B:MET329 3.6 38.8 1.0 C4 B:331479 3.6 54.5 1.0 C3 B:331479 3.7 55.9 1.0 C1 B:331479 4.2 54.6 1.0 OG1 B:THR292 4.3 35.3 1.0 CE B:MET329 4.3 45.4 1.0 SD B:MET329 4.3 46.1 1.0 C B:MET329 4.3 38.0 1.0 O B:MET329 4.3 38.1 1.0 CG2 B:THR292 4.4 32.3 1.0 H37 B:331479 4.5 54.8 1.0 CG B:MET329 4.6 41.4 1.0 CA B:MET329 4.6 37.2 1.0 N B:LEU330 4.6 36.8 1.0 F7 B:331479 4.8 56.2 1.0 O B:ILE326 4.9 34.5 1.0

I.Takada, R.T.Yu, H.E.Xu, M.H.Lambert, V.G.Montana, S.A.Kliewer, R.M.Evans, K.Umesono. Alteration of A Single Amino Acid in Peroxisome Proliferator-Activated Receptor-Alpha (Pparalpha) Generates A Ppar Delta Phenotype Mol.Endocrinol. V. 14 733 2000.
ISSN: ISSN 0888-8809
PubMed: 10809235
DOI: 10.1210/ME.14.5.733