Fluorine in PDB 3gz9: Crystal Structure of Peroxisome Proliferator-Activated Receptor Delta (Ppard) in Complex with A Full Agonist

The structure of Crystal Structure of Peroxisome Proliferator-Activated Receptor Delta (Ppard) in Complex with A Full Agonist, PDB code: 3gz9 was solved by Z.Wang, A.Sudom, N.P.Walker, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	94.49 / 2.00
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	94.577, 92.129, 39.555, 90.00, 90.00, 90.00
R / Rfree (%)	18.9 / 24.5

The binding sites of Fluorine atom in the Crystal Structure of Peroxisome Proliferator-Activated Receptor Delta (Ppard) in Complex with A Full Agonist (pdb code 3gz9). 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 Peroxisome Proliferator-Activated Receptor Delta (Ppard) in Complex with A Full Agonist, PDB code: 3gz9:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Crystal Structure of Peroxisome Proliferator-Activated Receptor Delta (Ppard) in Complex with A Full Agonist


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 Peroxisome Proliferator-Activated Receptor Delta (Ppard) in Complex with A Full Agonist within 5.0Å range: probe atom residue distance (Å) B Occ A:F1 b:26.4 occ:1.00 F34 A:D321 0.0 26.4 1.0 C32 A:D321 1.3 27.0 1.0 F35 A:D321 2.0 29.1 1.0 F33 A:D321 2.2 26.8 1.0 C31 A:D321 2.4 28.9 1.0 C30 A:D321 2.9 25.4 1.0 C29 A:D321 3.4 29.9 1.0 CG2 A:VAL348 3.5 25.8 1.0 CD1 A:LEU255 3.7 12.3 1.0 CG2 A:ILE249 3.7 27.2 1.0 CH2 A:TRP264 4.1 29.6 1.0 C28 A:D321 4.2 27.5 1.0 CG1 A:VAL348 4.2 26.9 1.0 CB A:ILE249 4.5 28.5 1.0 CB A:VAL348 4.5 25.9 1.0 C27 A:D321 4.6 32.4 1.0 CD1 A:ILE249 4.6 29.3 1.0 CD2 A:LEU255 4.7 24.6 1.0 CG A:LEU255 4.7 22.1 1.0 CZ3 A:TRP264 4.7 29.6 1.0 CD A:ARG284 4.8 25.8 1.0 CG1 A:ILE249 4.8 28.8 1.0 C26 A:D321 4.9 29.1 1.0 CB A:ARG284 4.9 22.7 1.0 CE2 A:PHE352 4.9 28.4 1.0 CG A:ARG284 5.0 23.2 1.0 CZ2 A:TRP264 5.0 27.4 1.0

Fluorine binding site 2 out of 3 in the Crystal Structure of Peroxisome Proliferator-Activated Receptor Delta (Ppard) in Complex with A Full Agonist


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 Peroxisome Proliferator-Activated Receptor Delta (Ppard) in Complex with A Full Agonist within 5.0Å range: probe atom residue distance (Å) B Occ A:F1 b:29.1 occ:1.00 F35 A:D321 0.0 29.1 1.0 C32 A:D321 1.3 27.0 1.0 F34 A:D321 2.0 26.4 1.0 F33 A:D321 2.1 26.8 1.0 C31 A:D321 2.3 28.9 1.0 C29 A:D321 2.6 29.9 1.0 C30 A:D321 3.6 25.4 1.0 CG1 A:VAL281 3.6 24.4 1.0 CG1 A:VAL348 3.6 26.9 1.0 CG2 A:VAL281 3.7 23.4 1.0 CD2 A:LEU353 3.8 21.6 1.0 CE2 A:PHE352 3.8 28.4 1.0 C27 A:D321 4.0 32.4 1.0 CG2 A:VAL348 4.2 25.8 1.0 CB A:VAL281 4.2 23.9 1.0 CD2 A:PHE352 4.4 24.6 1.0 CB A:VAL348 4.5 25.9 1.0 CG2 A:ILE249 4.6 27.2 1.0 C28 A:D321 4.7 27.5 1.0 CA A:VAL281 4.8 23.2 1.0 CZ A:PHE352 4.8 29.6 1.0 C26 A:D321 4.9 29.1 1.0 CG A:LEU353 4.9 23.4 1.0 CD2 A:LEU255 5.0 24.6 1.0

Fluorine binding site 3 out of 3 in the Crystal Structure of Peroxisome Proliferator-Activated Receptor Delta (Ppard) in Complex with A Full Agonist


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 Peroxisome Proliferator-Activated Receptor Delta (Ppard) in Complex with A Full Agonist within 5.0Å range: probe atom residue distance (Å) B Occ A:F1 b:26.8 occ:1.00 F33 A:D321 0.0 26.8 1.0 C32 A:D321 1.3 27.0 1.0 F35 A:D321 2.1 29.1 1.0 F34 A:D321 2.2 26.4 1.0 C31 A:D321 2.3 28.9 1.0 C30 A:D321 3.1 25.4 1.0 CB A:ARG284 3.2 22.7 1.0 C29 A:D321 3.3 29.9 1.0 CG A:ARG284 3.5 23.2 1.0 CG2 A:VAL281 3.7 23.4 1.0 CG1 A:VAL281 3.8 24.4 1.0 CA A:VAL281 3.8 23.2 1.0 CD2 A:LEU255 3.9 24.6 1.0 CD A:ARG284 3.9 25.8 1.0 CD1 A:LEU255 3.9 12.3 1.0 CB A:VAL281 4.0 23.9 1.0 C28 A:D321 4.3 27.5 1.0 O A:VAL281 4.5 25.3 1.0 C27 A:D321 4.5 32.4 1.0 CG A:LEU255 4.5 22.1 1.0 C A:VAL281 4.7 24.8 1.0 CA A:ARG284 4.7 23.1 1.0 N A:VAL281 4.8 23.3 1.0 C26 A:D321 4.9 29.1 1.0

R.V.Connors, Z.Wang, M.Harrison, A.Zhang, M.Wanska, S.Hiscock, B.Fox, M.Dore, M.Labelle, A.Sudom, S.Johnstone, J.Liu, N.P.Walker, A.Chai, K.Siegler, Y.Li, P.Coward. Identification of A Ppardelta Agonist with Partial Agonistic Activity on Ppargamma. Bioorg.Med.Chem.Lett. V. 19 3550 2009.
ISSN: ISSN 0960-894X
PubMed: 19464171
DOI: 10.1016/J.BMCL.2009.04.151