Fluorine in PDB 2p54: A Crystal Structure of Ppar Alpha Bound with SRC1 Peptide and GW735

All present enzymatic activity of A Crystal Structure of Ppar Alpha Bound with SRC1 Peptide and GW735:
2.3.1.48;

The structure of A Crystal Structure of Ppar Alpha Bound with SRC1 Peptide and GW735, PDB code: 2p54 was solved by R.X.Xu, H.E.Xu, M.L.Sierra, V.G.Montana, M.H.Lambert, P.M.Pianetti, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.00 / 1.79
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	61.263, 103.535, 49.850, 90.00, 90.00, 90.00
R / Rfree (%)	20.4 / 22.7

The binding sites of Fluorine atom in the A Crystal Structure of Ppar Alpha Bound with SRC1 Peptide and GW735 (pdb code 2p54). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the A Crystal Structure of Ppar Alpha Bound with SRC1 Peptide and GW735, PDB code: 2p54:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the A Crystal Structure of Ppar Alpha Bound with SRC1 Peptide and GW735


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of A Crystal Structure of Ppar Alpha Bound with SRC1 Peptide and GW735 within 5.0Å range: probe atom residue distance (Å) B Occ A:F469 b:31.8 occ:1.00 F31 A:735469 0.0 31.8 1.0 C30 A:735469 1.3 28.9 1.0 F33 A:735469 2.1 32.5 1.0 F32 A:735469 2.2 29.9 1.0 C27 A:735469 2.3 24.4 1.0 H38 A:735469 2.5 23.1 1.0 C28 A:735469 2.8 23.1 1.0 C26 A:735469 3.6 22.9 1.0 CG A:GLU251 3.6 22.5 1.0 O A:HOH504 3.8 24.6 1.0 H39 A:735469 3.9 22.8 1.0 CG2 A:VAL255 4.0 31.6 1.0 CD1 A:LEU247 4.1 20.4 1.0 CD1 A:ILE241 4.1 21.3 1.0 C29 A:735469 4.2 21.6 1.0 N A:GLU251 4.2 22.6 1.0 CA A:GLU251 4.3 23.1 1.0 SG A:CYS275 4.4 18.6 1.0 CB A:ALA250 4.4 19.4 1.0 CB A:GLU251 4.5 23.9 1.0 C A:ALA250 4.5 21.3 1.0 O A:LEU247 4.7 19.6 1.0 C25 A:735469 4.7 20.8 1.0 CD A:GLU251 4.7 25.0 1.0 H37 A:735469 4.8 21.4 1.0 O A:ALA250 4.8 23.3 1.0 OE2 A:GLU251 4.8 23.9 1.0 C24 A:735469 5.0 20.2 1.0

Fluorine binding site 2 out of 3 in the A Crystal Structure of Ppar Alpha Bound with SRC1 Peptide and GW735


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of A Crystal Structure of Ppar Alpha Bound with SRC1 Peptide and GW735 within 5.0Å range: probe atom residue distance (Å) B Occ A:F469 b:29.9 occ:1.00 F32 A:735469 0.0 29.9 1.0 C30 A:735469 1.3 28.9 1.0 F33 A:735469 2.1 32.5 1.0 F31 A:735469 2.2 31.8 1.0 C27 A:735469 2.3 24.4 1.0 H39 A:735469 2.5 22.8 1.0 C26 A:735469 2.7 22.9 1.0 CG2 A:VAL255 3.4 31.6 1.0 CG1 A:VAL255 3.5 34.0 1.0 C28 A:735469 3.6 23.1 1.0 H38 A:735469 3.9 23.1 1.0 CB A:VAL255 4.1 32.1 1.0 C25 A:735469 4.1 20.8 1.0 SG A:CYS275 4.1 18.6 1.0 CB A:LEU254 4.1 32.3 1.0 CB A:ALA333 4.6 17.2 1.0 N A:VAL255 4.7 32.5 1.0 C29 A:735469 4.7 21.6 1.0 H40 A:735469 4.8 21.5 1.0 C A:LEU254 4.8 32.8 1.0 O A:ALA250 4.9 23.3 1.0 CA A:GLU251 4.9 23.1 1.0 CD2 A:LEU254 4.9 32.6 1.0 C24 A:735469 5.0 20.2 1.0 CB A:CYS275 5.0 15.1 1.0

Fluorine binding site 3 out of 3 in the A Crystal Structure of Ppar Alpha Bound with SRC1 Peptide and GW735


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of A Crystal Structure of Ppar Alpha Bound with SRC1 Peptide and GW735 within 5.0Å range: probe atom residue distance (Å) B Occ A:F469 b:32.5 occ:1.00 F33 A:735469 0.0 32.5 1.0 C30 A:735469 1.3 28.9 1.0 F32 A:735469 2.1 29.9 1.0 F31 A:735469 2.1 31.8 1.0 C27 A:735469 2.3 24.4 1.0 C26 A:735469 3.1 22.9 1.0 C28 A:735469 3.2 23.1 1.0 H39 A:735469 3.2 22.8 1.0 H38 A:735469 3.3 23.1 1.0 CD1 A:ILE241 3.4 21.3 1.0 CB A:ALA250 3.9 19.4 1.0 CD2 A:LEU254 4.0 32.6 1.0 C25 A:735469 4.3 20.8 1.0 CB A:LEU254 4.3 32.3 1.0 C29 A:735469 4.4 21.6 1.0 CG2 A:VAL332 4.4 17.8 1.0 C A:ALA250 4.5 21.3 1.0 O A:ALA250 4.5 23.3 1.0 CB A:ALA333 4.6 17.2 1.0 CG1 A:ILE241 4.8 19.3 1.0 CG A:LEU254 4.8 33.8 1.0 N A:GLU251 4.8 22.6 1.0 CA A:ALA250 4.8 22.9 1.0 C24 A:735469 4.9 20.2 1.0

M.L.Sierra, V.Beneton, A.B.Boullay, T.Boyer, A.Brewster, F.Donche, M.C.Forest, M.H.Fouchet, F.J.Gellibert, D.A.Grillot, M.H.Lambert, A.Laroze, C.L.Grumelec, J.M.Linget, V.G.Montana, V.L.Nguyen, E.Nicodeme, V.Patel, A.Penfornis, O.Pineau, D.Pohin, F.Potvain, G.Paulain, C.B.Ruault, M.Saunders, J.Toum, H.E.Xu, R.X.Xu, P.M.Pianetti. Substituted 2-[(4-Aminomethyl)Phenoxy]-2-Methylpropionic Acid Ppar Agonists. 1.Discovery of A Novel Series of Potent Hdlc Raising Agents. J.Med.Chem. V. 50 685 2007.
ISSN: ISSN 0022-2623
PubMed: 17243659
DOI: 10.1021/JM058056X