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

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

Resolution Low / High (Å)	57.99 / 2.60
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	93.120, 61.740, 118.720, 90.00, 102.31, 90.00
R / Rfree (%)	21.8 / 30.8

The structure of Crystal Structure of the Complex Between Ppargamma-Lbd and the S 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 S Enantiomer of Mbx-102 (Metaglidasen) (pdb code 4pwl). 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 S Enantiomer of Mbx-102 (Metaglidasen), PDB code: 4pwl:
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 S 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 S Enantiomer of Mbx-102 (Metaglidasen) within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:92.5 occ:0.95 F20 A:MSZ501 0.0 92.5 0.9 C19 A:MSZ501 1.4 94.5 0.9 F22 A:MSZ501 2.2 97.6 0.9 F21 A:MSZ501 2.3 89.9 0.9 C15 A:MSZ501 2.3 93.9 0.9 C18 A:MSZ501 2.6 92.3 0.9 C14 A:MSZ501 3.7 89.6 0.9 CE A:MET364 3.9 71.5 1.0 CD1 A:ILE341 4.0 72.2 1.0 C17 A:MSZ501 4.0 92.4 0.9 O A:HOH645 4.1 79.6 1.0 SG A:CYS285 4.1 96.6 1.0 CB A:CYS285 4.4 92.3 1.0 CD1 A:LEU330 4.5 59.4 1.0 CG1 A:VAL339 4.7 61.9 1.0 SD A:MET364 4.7 76.3 1.0 CA A:CYS285 4.7 88.5 1.0 C13 A:MSZ501 4.8 89.2 0.9 CG2 A:VAL339 4.8 50.4 1.0 C16 A:MSZ501 4.9 88.1 0.9

Fluorine binding site 2 out of 3 in the Crystal Structure of the Complex Between Ppargamma-Lbd and the S 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 S Enantiomer of Mbx-102 (Metaglidasen) within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:97.6 occ:0.95 F22 A:MSZ501 0.0 97.6 0.9 C19 A:MSZ501 1.4 94.5 0.9 F20 A:MSZ501 2.2 92.5 0.9 F21 A:MSZ501 2.2 89.9 0.9 C15 A:MSZ501 2.4 93.9 0.9 CA A:CYS285 3.1 88.5 1.0 C14 A:MSZ501 3.1 89.6 0.9 SG A:CYS285 3.1 96.6 1.0 CB A:CYS285 3.2 92.3 1.0 C18 A:MSZ501 3.5 92.3 0.9 O A:CYS285 3.6 88.7 1.0 CB A:ARG288 3.6 83.0 1.0 C A:CYS285 3.8 88.0 1.0 CG A:ARG288 3.9 87.7 1.0 O A:HOH645 4.1 79.6 1.0 N A:CYS285 4.2 87.7 1.0 C13 A:MSZ501 4.4 89.2 0.9 O A:GLY284 4.5 88.8 1.0 C17 A:MSZ501 4.6 92.4 0.9 C A:GLY284 4.7 85.3 1.0 O A:HOH655 5.0 75.7 1.0 CA A:ARG288 5.0 80.1 1.0 C16 A:MSZ501 5.0 88.1 0.9

Fluorine binding site 3 out of 3 in the Crystal Structure of the Complex Between Ppargamma-Lbd and the S 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 S Enantiomer of Mbx-102 (Metaglidasen) within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:89.9 occ:0.95 F21 A:MSZ501 0.0 89.9 0.9 C19 A:MSZ501 1.4 94.5 0.9 O A:HOH645 2.0 79.6 1.0 F22 A:MSZ501 2.2 97.6 0.9 F20 A:MSZ501 2.3 92.5 0.9 C15 A:MSZ501 2.4 93.9 0.9 C14 A:MSZ501 2.9 89.6 0.9 C18 A:MSZ501 3.5 92.3 0.9 CG A:ARG288 3.6 87.7 1.0 O A:HOH655 3.7 75.7 1.0 CD1 A:ILE341 3.8 72.2 1.0 CB A:ARG288 4.1 83.0 1.0 C13 A:MSZ501 4.2 89.2 0.9 O A:LEU340 4.3 68.8 1.0 CD A:ARG288 4.3 82.6 1.0 C17 A:MSZ501 4.6 92.4 0.9 NE A:ARG288 4.7 89.5 1.0 NH1 A:ARG288 4.7 80.4 1.0 CD1 A:LEU330 4.8 59.4 1.0 C16 A:MSZ501 4.9 88.1 0.9 CZ A:ARG288 4.9 86.0 1.0 CA A:CYS285 5.0 88.5 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