Fluorine in PDB 2q5g: Ligand Binding Domain of Ppar Delta Receptor in Complex with A Partial Agonist

The structure of Ligand Binding Domain of Ppar Delta Receptor in Complex with A Partial Agonist, PDB code: 2q5g was solved by I.Pettersson, P.Sauerberg, E.Johansson, I.Hoffman, L.W.Tari, M.J.Hunter, J.Nix, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	53.73 / 2.70
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	112.577, 65.603, 101.149, 90.00, 124.05, 90.00
R / Rfree (%)	22.5 / 30.5

The binding sites of Fluorine atom in the Ligand Binding Domain of Ppar Delta Receptor in Complex with A Partial Agonist (pdb code 2q5g). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Ligand Binding Domain of Ppar Delta Receptor in Complex with A Partial Agonist, PDB code: 2q5g:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in the Ligand Binding Domain of Ppar Delta Receptor in Complex with A Partial Agonist


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Ligand Binding Domain of Ppar Delta Receptor in Complex with A Partial Agonist within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:45.3 occ:1.00 F25 A:1FA501 0.0 45.3 1.0 C24 A:1FA501 1.3 45.3 1.0 F26 A:1FA501 2.1 45.6 1.0 F27 A:1FA501 2.2 45.0 1.0 C21 A:1FA501 2.3 45.2 1.0 C20 A:1FA501 3.1 45.0 1.0 C22 A:1FA501 3.1 44.0 1.0 CG2 A:VAL348 3.3 44.4 1.0 CB A:VAL348 3.7 42.3 1.0 CD2 A:LEU255 3.7 48.0 1.0 CD1 A:ILE249 4.2 43.0 1.0 CG1 A:VAL348 4.3 42.9 1.0 C19 A:1FA501 4.3 46.4 1.0 C23 A:1FA501 4.4 45.1 1.0 CG2 A:ILE249 4.6 44.7 1.0 CG1 A:VAL341 4.7 35.8 1.0 C18 A:1FA501 4.8 45.6 1.0 CG A:LEU255 4.9 49.9 1.0 CG2 A:VAL341 4.9 37.3 1.0 CB A:ILE249 5.0 44.2 1.0

Fluorine binding site 2 out of 6 in the Ligand Binding Domain of Ppar Delta Receptor in Complex with A Partial Agonist


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Ligand Binding Domain of Ppar Delta Receptor in Complex with A Partial Agonist within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:45.0 occ:1.00 F27 A:1FA501 0.0 45.0 1.0 C24 A:1FA501 1.3 45.3 1.0 F26 A:1FA501 2.2 45.6 1.0 F25 A:1FA501 2.2 45.3 1.0 C21 A:1FA501 2.3 45.2 1.0 C20 A:1FA501 2.8 45.0 1.0 CD2 A:LEU255 3.4 48.0 1.0 CG A:ARG284 3.5 53.4 1.0 C22 A:1FA501 3.6 44.0 1.0 CB A:ARG284 3.7 53.0 1.0 C19 A:1FA501 4.1 46.4 1.0 CD A:ARG284 4.3 53.2 1.0 CA A:VAL281 4.4 60.6 1.0 OE2 A:GLU259 4.5 56.5 1.0 C23 A:1FA501 4.7 45.1 1.0 CG A:LEU255 4.7 49.9 1.0 O A:HIS280 4.7 64.5 1.0 O A:VAL281 4.8 59.4 1.0 C18 A:1FA501 4.9 45.6 1.0 CG2 A:VAL281 5.0 60.4 1.0

Fluorine binding site 3 out of 6 in the Ligand Binding Domain of Ppar Delta Receptor in Complex with A Partial Agonist


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Ligand Binding Domain of Ppar Delta Receptor in Complex with A Partial Agonist within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:45.6 occ:1.00 F26 A:1FA501 0.0 45.6 1.0 C24 A:1FA501 1.3 45.3 1.0 F25 A:1FA501 2.1 45.3 1.0 F27 A:1FA501 2.2 45.0 1.0 C21 A:1FA501 2.4 45.2 1.0 C22 A:1FA501 2.9 44.0 1.0 CG2 A:VAL281 3.4 60.4 1.0 CG1 A:VAL281 3.5 60.4 1.0 CD2 A:LEU255 3.6 48.0 1.0 C20 A:1FA501 3.7 45.0 1.0 CA A:VAL281 3.7 60.6 1.0 CB A:VAL281 3.7 60.5 1.0 CG2 A:VAL348 4.2 44.4 1.0 C23 A:1FA501 4.3 45.1 1.0 CG A:LEU255 4.4 49.9 1.0 CE2 A:PHE352 4.5 42.6 1.0 CD1 A:LEU353 4.5 41.1 1.0 N A:VAL281 4.6 62.8 1.0 O A:VAL281 4.6 59.4 1.0 C A:VAL281 4.7 60.0 1.0 C19 A:1FA501 4.8 46.4 1.0

Fluorine binding site 4 out of 6 in the Ligand Binding Domain of Ppar Delta Receptor in Complex with A Partial Agonist


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Ligand Binding Domain of Ppar Delta Receptor in Complex with A Partial Agonist within 5.0Å range: probe atom residue distance (Å) B Occ B:F502 b:47.7 occ:1.00 F25 B:1FA502 0.0 47.7 1.0 C24 B:1FA502 1.3 47.3 1.0 F26 B:1FA502 2.1 50.1 1.0 F27 B:1FA502 2.2 46.2 1.0 C21 B:1FA502 2.3 46.1 1.0 C20 B:1FA502 2.8 45.8 1.0 CD1 B:LEU255 3.4 40.3 1.0 C22 B:1FA502 3.5 45.4 1.0 CG2 B:VAL348 3.8 30.5 1.0 CD1 B:ILE249 4.0 38.4 1.0 C19 B:1FA502 4.2 46.8 1.0 C23 B:1FA502 4.6 46.4 1.0 OE1 B:GLU259 4.7 45.6 1.0 CG2 B:ILE249 4.7 35.2 1.0 NH2 B:ARG284 4.8 38.0 1.0 CG B:LEU255 4.8 41.6 1.0 CD B:GLU259 4.8 45.5 1.0 C18 B:1FA502 4.9 46.7 1.0 CG B:GLU259 5.0 45.2 1.0

Fluorine binding site 5 out of 6 in the Ligand Binding Domain of Ppar Delta Receptor in Complex with A Partial Agonist


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Ligand Binding Domain of Ppar Delta Receptor in Complex with A Partial Agonist within 5.0Å range: probe atom residue distance (Å) B Occ B:F502 b:46.2 occ:1.00 F27 B:1FA502 0.0 46.2 1.0 C24 B:1FA502 1.3 47.3 1.0 F26 B:1FA502 2.1 50.1 1.0 F25 B:1FA502 2.2 47.7 1.0 C21 B:1FA502 2.4 46.1 1.0 C20 B:1FA502 3.1 45.8 1.0 C22 B:1FA502 3.3 45.4 1.0 CB B:ARG284 3.4 42.5 1.0 CG B:ARG284 3.7 43.1 1.0 CD1 B:LEU255 3.7 40.3 1.0 OE1 B:GLU259 3.8 45.6 1.0 CG1 B:VAL281 4.1 45.5 1.0 CA B:VAL281 4.2 45.5 1.0 NH2 B:ARG284 4.2 38.0 1.0 O B:VAL281 4.3 46.0 1.0 CD B:GLU259 4.4 45.5 1.0 C19 B:1FA502 4.4 46.8 1.0 NE2 B:HIS280 4.5 46.8 1.0 CB B:VAL281 4.5 45.5 1.0 C23 B:1FA502 4.5 46.4 1.0 CG2 B:VAL281 4.6 44.5 1.0 CZ B:ARG284 4.7 39.0 1.0 CD2 B:HIS280 4.7 46.4 1.0 OE2 B:GLU259 4.7 48.2 1.0 C B:VAL281 4.7 45.2 1.0 CD B:ARG284 4.8 42.6 1.0 CA B:ARG284 4.8 43.3 1.0 CG B:LEU255 4.8 41.6 1.0 NE B:ARG284 4.9 41.3 1.0 C18 B:1FA502 5.0 46.7 1.0

Fluorine binding site 6 out of 6 in the Ligand Binding Domain of Ppar Delta Receptor in Complex with A Partial Agonist


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Ligand Binding Domain of Ppar Delta Receptor in Complex with A Partial Agonist within 5.0Å range: probe atom residue distance (Å) B Occ B:F502 b:50.1 occ:1.00 F26 B:1FA502 0.0 50.1 1.0 C24 B:1FA502 1.3 47.3 1.0 F25 B:1FA502 2.1 47.7 1.0 F27 B:1FA502 2.1 46.2 1.0 C21 B:1FA502 2.3 46.1 1.0 C22 B:1FA502 2.7 45.4 1.0 CD1 B:LEU255 3.4 40.3 1.0 CG1 B:VAL281 3.5 45.5 1.0 C20 B:1FA502 3.6 45.8 1.0 CG2 B:VAL348 3.7 30.5 1.0 CG1 B:VAL348 3.9 27.9 1.0 C23 B:1FA502 4.1 46.4 1.0 CE2 B:PHE352 4.4 37.3 1.0 CB B:VAL348 4.5 30.2 1.0 CB B:VAL281 4.5 45.5 1.0 CG2 B:VAL281 4.6 44.5 1.0 CD2 B:LEU353 4.7 35.7 1.0 C19 B:1FA502 4.7 46.8 1.0 O B:VAL281 4.8 46.0 1.0 CG2 B:ILE249 4.8 35.2 1.0 CA B:VAL281 4.8 45.5 1.0 CG B:LEU255 4.8 41.6 1.0 CD2 B:PHE352 4.9 37.4 1.0 C18 B:1FA502 4.9 46.7 1.0

I.Pettersson, S.Ebdrup, M.Havranek, P.Pihera, M.Korinek, J.P.Mogensen, C.B.Jeppesen, E.Johansson, P.Sauerberg. Design of A Partial Ppardelta Agonist. Bioorg.Med.Chem.Lett. V. 17 4625 2007.
ISSN: ISSN 0960-894X
PubMed: 17560785
DOI: 10.1016/J.BMCL.2007.05.079