Fluorine in PDB 4pvu: Crystal Structure of the Complex Between Ppargamma-Lbd and the R Enantiomer of Mbx-102 (Metaglidasen)

The structure of Crystal Structure of the Complex Between Ppargamma-Lbd and the R Enantiomer of Mbx-102 (Metaglidasen), PDB code: 4pvu was solved by G.Pochetti, R.Montanari, D.Capelli, F.Loiodice, A.Laghezza, L.Piemontese, A.Lavecchia, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	57.91 / 2.60
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	93.370, 60.210, 119.060, 90.00, 103.39, 90.00
R / Rfree (%)	20 / 25.1

The structure of Crystal Structure of the Complex Between Ppargamma-Lbd and the R Enantiomer of Mbx-102 (Metaglidasen) also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Fluorine atom in the Crystal Structure of the Complex Between Ppargamma-Lbd and the R Enantiomer of Mbx-102 (Metaglidasen) (pdb code 4pvu). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Crystal Structure of the Complex Between Ppargamma-Lbd and the R Enantiomer of Mbx-102 (Metaglidasen), PDB code: 4pvu:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Crystal Structure of the Complex Between Ppargamma-Lbd and the R Enantiomer of Mbx-102 (Metaglidasen)


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 the Complex Between Ppargamma-Lbd and the R Enantiomer of Mbx-102 (Metaglidasen) within 5.0Å range: probe atom residue distance (Å) B Occ B:F501 b:0.7 occ:1.00 F20 B:MGZ501 0.0 0.7 1.0 C19 B:MGZ501 1.3 0.1 1.0 F21 B:MGZ501 2.2 96.9 1.0 F22 B:MGZ501 2.2 0.8 1.0 C15 B:MGZ501 2.3 95.3 1.0 C18 B:MGZ501 3.1 97.7 1.0 C14 B:MGZ501 3.3 91.3 1.0 CB B:ALA292 3.3 69.5 1.0 NH1 B:ARG288 3.5 0.6 1.0 CZ B:ARG288 3.6 99.0 1.0 NH2 B:ARG288 3.8 0.0 1.0 CE B:MET329 4.1 82.3 1.0 NE B:ARG288 4.3 94.5 1.0 C17 B:MGZ501 4.4 99.9 1.0 CA B:ALA292 4.5 69.9 1.0 C13 B:MGZ501 4.5 0.2 1.0 CG B:ARG288 4.6 85.1 1.0 O B:ARG288 4.7 68.5 1.0 O B:HOH614 4.9 83.6 1.0 CD B:ARG288 4.9 90.5 1.0 C16 B:MGZ501 4.9 95.3 1.0

Fluorine binding site 2 out of 3 in the Crystal Structure of the Complex Between Ppargamma-Lbd and the R Enantiomer of Mbx-102 (Metaglidasen)


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 the Complex Between Ppargamma-Lbd and the R Enantiomer of Mbx-102 (Metaglidasen) within 5.0Å range: probe atom residue distance (Å) B Occ B:F501 b:96.9 occ:1.00 F21 B:MGZ501 0.0 96.9 1.0 C19 B:MGZ501 1.3 0.1 1.0 F20 B:MGZ501 2.2 0.7 1.0 F22 B:MGZ501 2.2 0.8 1.0 C15 B:MGZ501 2.4 95.3 1.0 C14 B:MGZ501 2.8 91.3 1.0 CD1 B:LEU333 3.2 72.1 1.0 C18 B:MGZ501 3.6 97.7 1.0 NH2 B:ARG288 3.9 0.0 1.0 O B:HOH614 4.0 83.6 1.0 CZ B:ARG288 4.1 99.0 1.0 C13 B:MGZ501 4.2 0.2 1.0 NE B:ARG288 4.5 94.5 1.0 CG B:LEU333 4.5 72.8 1.0 NH1 B:ARG288 4.7 0.6 1.0 CD1 B:LEU330 4.7 85.6 1.0 C17 B:MGZ501 4.8 99.9 1.0 CG B:ARG288 4.9 85.1 1.0 C16 B:MGZ501 5.0 95.3 1.0

Fluorine binding site 3 out of 3 in the Crystal Structure of the Complex Between Ppargamma-Lbd and the R Enantiomer of Mbx-102 (Metaglidasen)


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 the Complex Between Ppargamma-Lbd and the R Enantiomer of Mbx-102 (Metaglidasen) within 5.0Å range: probe atom residue distance (Å) B Occ B:F501 b:0.8 occ:1.00 F22 B:MGZ501 0.0 0.8 1.0 C19 B:MGZ501 1.3 0.1 1.0 F21 B:MGZ501 2.2 96.9 1.0 F20 B:MGZ501 2.2 0.7 1.0 C15 B:MGZ501 2.4 95.3 1.0 C18 B:MGZ501 2.8 97.7 1.0 O B:ILE326 3.6 60.7 1.0 C14 B:MGZ501 3.6 91.3 1.0 N B:LEU330 3.6 67.8 1.0 CB B:MET329 3.9 82.8 1.0 CA B:LEU330 4.0 68.9 1.0 CE B:MET329 4.1 82.3 1.0 C B:MET329 4.1 71.4 1.0 C17 B:MGZ501 4.2 99.9 1.0 CB B:LEU330 4.2 69.8 1.0 CD1 B:LEU330 4.2 85.6 1.0 CG2 B:ILE326 4.4 62.8 1.0 CD1 B:LEU333 4.5 72.1 1.0 C B:ILE326 4.5 58.4 1.0 CA B:MET329 4.6 72.5 1.0 CA B:ILE326 4.6 58.6 1.0 O B:MET329 4.6 69.8 1.0 C13 B:MGZ501 4.7 0.2 1.0 CG B:LEU330 4.9 79.2 1.0 CB B:ILE326 5.0 61.0 1.0 C16 B:MGZ501 5.0 95.3 1.0

A.Laghezza, R.Montanari, A.Lavecchia, L.Piemontese, G.Pochetti, V.Iacobazzi, V.Infantino, D.Capelli, M.De Bellis, A.Liantonio, S.Pierno, P.Tortorella, D.Conte Camerino, F.Loiodice. On the Metabolically Active Form of Metaglidasen: Improved Synthesis and Investigation of Its Peculiar Activity on Peroxisome Proliferator-Activated Receptors and Skeletal Muscles. Chemmedchem 2015.
ISSN: ESSN 1860-7187
PubMed: 25641779
DOI: 10.1002/CMDC.201402462