Fluorine in PDB 5two: Peroxisome Proliferator-Activated Receptor Gamma Ligand Binding Domain in Complex with A Novel Selectively Ppar Gamma-Modulating Ligand Vsp- 51

The structure of Peroxisome Proliferator-Activated Receptor Gamma Ligand Binding Domain in Complex with A Novel Selectively Ppar Gamma-Modulating Ligand Vsp- 51, PDB code: 5two was solved by W.Yi, J.Shi, G.Zhao, X.E.Zhou, K.Suino-Powell, K.Melcher, H.E.Xu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	37.67 / 1.93
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	56.893, 88.504, 122.163, 90.00, 90.00, 90.00
R / Rfree (%)	20.9 / 23.7

The structure of Peroxisome Proliferator-Activated Receptor Gamma Ligand Binding Domain in Complex with A Novel Selectively Ppar Gamma-Modulating Ligand Vsp- 51 also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Fluorine atom in the Peroxisome Proliferator-Activated Receptor Gamma Ligand Binding Domain in Complex with A Novel Selectively Ppar Gamma-Modulating Ligand Vsp- 51 (pdb code 5two). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the Peroxisome Proliferator-Activated Receptor Gamma Ligand Binding Domain in Complex with A Novel Selectively Ppar Gamma-Modulating Ligand Vsp- 51, PDB code: 5two:

Fluorine binding site 1 out of 1 in the Peroxisome Proliferator-Activated Receptor Gamma Ligand Binding Domain in Complex with A Novel Selectively Ppar Gamma-Modulating Ligand Vsp- 51


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Peroxisome Proliferator-Activated Receptor Gamma Ligand Binding Domain in Complex with A Novel Selectively Ppar Gamma-Modulating Ligand Vsp- 51 within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:41.4 occ:1.00 F A:7MV501 0.0 41.4 1.0 C23 A:7MV501 1.3 34.9 1.0 C21 A:7MV501 2.3 32.1 1.0 C15 A:7MV501 2.3 38.4 1.0 CL A:7MV501 2.9 47.4 1.0 O A:GLY284 3.2 29.1 1.0 C A:GLY284 3.3 27.9 1.0 N A:CYS285 3.5 26.4 1.0 C20 A:7MV501 3.6 37.1 1.0 C8 A:7MV501 3.6 35.1 1.0 O A:HOH703 3.7 28.6 1.0 CA A:CYS285 3.8 30.4 1.0 O A:HOH692 3.8 38.9 1.0 CA A:GLY284 4.0 32.0 1.0 C22 A:7MV501 4.1 41.6 1.0 CB A:ARG288 4.4 28.4 1.0 SG A:CYS285 4.4 37.5 1.0 CG2 A:ILE262 4.5 50.5 1.0 CB A:CYS285 4.7 30.4 1.0 CG2 A:ILE341 4.8 28.5 1.0 C19 A:7MV501 4.9 28.1 1.0 C A:CYS285 4.9 30.3 1.0 O A:ILE281 5.0 29.9 1.0 CB A:ILE341 5.0 28.6 1.0

W.Yi, J.Shi, G.Zhao, X.E.Zhou, K.Suino-Powell, K.Melcher, H.E.Xu. Identification of A Novel Selective Ppar Gamma Ligand with A Unique Binding Mode and Improved Therapeutic Profile in Vitro. Sci Rep V. 7 41487 2017.
ISSN: ESSN 2045-2322
PubMed: 28128331
DOI: 10.1038/SREP41487