Fluorine in PDB 3hq5: Progesterone Receptor Bound to An Alkylpyrrolidine Ligand.

The structure of Progesterone Receptor Bound to An Alkylpyrrolidine Ligand., PDB code: 3hq5 was solved by K.P.Madauss, S.P.Williams, D.G.Washburn, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.99 / 2.10
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	57.701, 64.441, 70.380, 90.00, 96.51, 90.00
R / Rfree (%)	19.8 / 23.7

The structure of Progesterone Receptor Bound to An Alkylpyrrolidine Ligand. also contains other interesting chemical elements:

Chlorine

(Cl)

2 atoms

The binding sites of Fluorine atom in the Progesterone Receptor Bound to An Alkylpyrrolidine Ligand. (pdb code 3hq5). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Progesterone Receptor Bound to An Alkylpyrrolidine Ligand., PDB code: 3hq5:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in the Progesterone Receptor Bound to An Alkylpyrrolidine Ligand.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Progesterone Receptor Bound to An Alkylpyrrolidine Ligand. within 5.0Å range: probe atom residue distance (Å) B Occ A:F934 b:21.8 occ:1.00 F1 A:GKK934 0.0 21.8 1.0 C13 A:GKK934 1.3 20.6 1.0 F3 A:GKK934 2.0 20.9 1.0 F2 A:GKK934 2.0 21.6 1.0 C12 A:GKK934 2.4 21.7 1.0 C6 A:GKK934 2.9 21.3 1.0 C7 A:GKK934 2.9 21.1 1.0 CE A:MET756 3.3 21.3 1.0 SD A:MET756 3.4 23.5 1.0 CB A:LEU887 3.5 19.1 1.0 O A:LEU887 3.5 19.1 1.0 C11 A:GKK934 3.5 20.7 1.0 CA A:LEU887 3.8 19.2 1.0 CD2 A:LEU887 3.8 18.4 1.0 C A:LEU887 3.9 18.7 1.0 CG A:LEU887 4.1 19.5 1.0 C8 A:GKK934 4.3 21.5 1.0 N2 A:GKK934 4.3 22.3 1.0 CD1 A:LEU887 4.4 18.4 1.0 CG A:MET756 4.6 19.3 1.0 CB A:CYS891 4.6 18.7 1.0 C10 A:GKK934 4.6 21.1 1.0 N1 A:GKK934 4.8 20.0 1.0 C20 A:GKK934 4.8 23.2 1.0 SD A:MET801 4.9 28.0 1.0 C9 A:GKK934 5.0 21.2 1.0 C5 A:GKK934 5.0 20.8 1.0 CD1 A:TYR890 5.0 21.8 1.0 N A:CYS891 5.0 18.8 1.0

Fluorine binding site 2 out of 6 in the Progesterone Receptor Bound to An Alkylpyrrolidine Ligand.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Progesterone Receptor Bound to An Alkylpyrrolidine Ligand. within 5.0Å range: probe atom residue distance (Å) B Occ A:F934 b:21.6 occ:1.00 F2 A:GKK934 0.0 21.6 1.0 C13 A:GKK934 1.3 20.6 1.0 F1 A:GKK934 2.0 21.8 1.0 F3 A:GKK934 2.0 20.9 1.0 C12 A:GKK934 2.4 21.7 1.0 C11 A:GKK934 2.7 20.7 1.0 O A:LEU887 3.4 19.1 1.0 CA A:LEU887 3.5 19.2 1.0 CD2 A:LEU887 3.5 18.4 1.0 CD1 A:TYR890 3.5 21.8 1.0 C7 A:GKK934 3.6 21.1 1.0 CB A:TYR890 3.7 20.1 1.0 CB A:LEU887 3.8 19.1 1.0 C A:LEU887 3.9 18.7 1.0 CG A:LEU797 3.9 30.1 1.0 CG A:TYR890 4.0 21.1 1.0 C10 A:GKK934 4.1 21.1 1.0 CD1 A:LEU797 4.1 29.6 1.0 CB A:LEU797 4.2 30.6 1.0 C6 A:GKK934 4.2 21.3 1.0 CG A:LEU887 4.3 19.5 1.0 CE1 A:TYR890 4.4 21.8 1.0 N A:CYS891 4.5 18.8 1.0 N A:LEU887 4.7 19.5 1.0 O A:GLN886 4.7 19.8 1.0 C8 A:GKK934 4.7 21.5 1.0 CA A:TYR890 4.8 19.1 1.0 C A:TYR890 4.9 19.1 1.0 C9 A:GKK934 4.9 21.2 1.0

Fluorine binding site 3 out of 6 in the Progesterone Receptor Bound to An Alkylpyrrolidine Ligand.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Progesterone Receptor Bound to An Alkylpyrrolidine Ligand. within 5.0Å range: probe atom residue distance (Å) B Occ A:F934 b:20.9 occ:1.00 F3 A:GKK934 0.0 20.9 1.0 C13 A:GKK934 1.3 20.6 1.0 F1 A:GKK934 2.0 21.8 1.0 F2 A:GKK934 2.0 21.6 1.0 C12 A:GKK934 2.3 21.7 1.0 C7 A:GKK934 3.1 21.1 1.0 C6 A:GKK934 3.2 21.3 1.0 C11 A:GKK934 3.3 20.7 1.0 CD1 A:TYR890 3.3 21.8 1.0 O A:LEU887 3.4 19.1 1.0 N A:CYS891 3.6 18.8 1.0 CB A:CYS891 3.6 18.7 1.0 N1 A:GKK934 3.7 20.0 1.0 CA A:CYS891 3.7 18.9 1.0 C5 A:GKK934 4.1 20.8 1.0 CE1 A:TYR890 4.1 21.8 1.0 CE A:MET756 4.2 21.3 1.0 C1 A:GKK934 4.2 20.6 1.0 CG A:TYR890 4.2 21.1 1.0 CB A:TYR890 4.2 20.1 1.0 C A:TYR890 4.3 19.1 1.0 C A:LEU887 4.3 18.7 1.0 C8 A:GKK934 4.3 21.5 1.0 N2 A:GKK934 4.4 22.3 1.0 C10 A:GKK934 4.5 21.1 1.0 CA A:LEU887 4.6 19.2 1.0 C2 A:GKK934 4.7 20.6 1.0 C4 A:GKK934 4.7 21.1 1.0 SG A:CYS891 4.8 19.8 1.0 CA A:TYR890 4.9 19.1 1.0 O A:TYR890 4.9 19.0 1.0 CB A:LEU887 4.9 19.1 1.0 C9 A:GKK934 4.9 21.2 1.0 SD A:MET756 4.9 23.5 1.0

Fluorine binding site 4 out of 6 in the Progesterone Receptor Bound to An Alkylpyrrolidine Ligand.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Progesterone Receptor Bound to An Alkylpyrrolidine Ligand. within 5.0Å range: probe atom residue distance (Å) B Occ B:F2 b:20.9 occ:1.00 F1 B:GKK2 0.0 20.9 1.0 C13 B:GKK2 1.3 22.3 1.0 F2 B:GKK2 2.0 21.9 1.0 F3 B:GKK2 2.0 21.9 1.0 C12 B:GKK2 2.3 22.3 1.0 C7 B:GKK2 3.0 24.0 1.0 C6 B:GKK2 3.0 24.2 1.0 CB B:LEU887 3.2 19.4 1.0 C11 B:GKK2 3.3 23.1 1.0 O B:LEU887 3.6 19.1 1.0 CE B:MET756 3.6 18.2 1.0 SD B:MET756 3.6 22.8 1.0 CA B:LEU887 3.6 19.5 1.0 CG B:LEU887 3.9 19.7 1.0 CD2 B:LEU887 3.9 19.9 1.0 C B:LEU887 3.9 19.1 1.0 CD1 B:LEU887 4.0 18.4 1.0 C8 B:GKK2 4.3 24.6 1.0 N2 B:GKK2 4.4 27.0 1.0 C10 B:GKK2 4.5 23.8 1.0 CG B:MET756 4.7 18.8 1.0 CB B:CYS891 4.7 17.7 1.0 CD1 B:TYR890 4.9 19.1 1.0 SD B:MET801 4.9 22.4 1.0 C9 B:GKK2 4.9 24.1 1.0 C20 B:GKK2 4.9 29.3 1.0 N1 B:GKK2 5.0 23.4 1.0

Fluorine binding site 5 out of 6 in the Progesterone Receptor Bound to An Alkylpyrrolidine Ligand.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Progesterone Receptor Bound to An Alkylpyrrolidine Ligand. within 5.0Å range: probe atom residue distance (Å) B Occ B:F2 b:21.9 occ:1.00 F2 B:GKK2 0.0 21.9 1.0 C13 B:GKK2 1.3 22.3 1.0 F1 B:GKK2 2.0 20.9 1.0 F3 B:GKK2 2.0 21.9 1.0 C12 B:GKK2 2.2 22.3 1.0 C11 B:GKK2 2.5 23.1 1.0 CD1 B:TYR890 3.3 19.1 1.0 O B:LEU887 3.4 19.1 1.0 C7 B:GKK2 3.5 24.0 1.0 CA B:LEU887 3.6 19.5 1.0 CB B:TYR890 3.6 18.6 1.0 CG B:TYR890 3.7 19.0 1.0 CD2 B:LEU887 3.8 19.9 1.0 C10 B:GKK2 3.8 23.8 1.0 CB B:LEU887 3.8 19.4 1.0 C B:LEU887 3.9 19.1 1.0 CG B:LEU797 4.1 23.5 1.0 CD1 B:LEU797 4.2 24.3 1.0 CE1 B:TYR890 4.2 20.0 1.0 C6 B:GKK2 4.2 24.2 1.0 CG B:LEU887 4.4 19.7 1.0 N B:CYS891 4.4 17.8 1.0 C8 B:GKK2 4.6 24.6 1.0 CB B:LEU797 4.6 23.3 1.0 C9 B:GKK2 4.7 24.1 1.0 CA B:TYR890 4.7 18.1 1.0 N B:LEU887 4.8 19.8 1.0 C B:TYR890 4.8 17.7 1.0 CD2 B:TYR890 4.9 19.1 1.0 O B:GLN886 4.9 20.0 1.0

Fluorine binding site 6 out of 6 in the Progesterone Receptor Bound to An Alkylpyrrolidine Ligand.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Progesterone Receptor Bound to An Alkylpyrrolidine Ligand. within 5.0Å range: probe atom residue distance (Å) B Occ B:F2 b:21.9 occ:1.00 F3 B:GKK2 0.0 21.9 1.0 C13 B:GKK2 1.3 22.3 1.0 F1 B:GKK2 2.0 20.9 1.0 F2 B:GKK2 2.0 21.9 1.0 C12 B:GKK2 2.3 22.3 1.0 C7 B:GKK2 3.0 24.0 1.0 C6 B:GKK2 3.1 24.2 1.0 C11 B:GKK2 3.3 23.1 1.0 O B:LEU887 3.3 19.1 1.0 CD1 B:TYR890 3.4 19.1 1.0 CB B:CYS891 3.5 17.7 1.0 N1 B:GKK2 3.6 23.4 1.0 N B:CYS891 3.7 17.8 1.0 CA B:CYS891 3.7 17.5 1.0 CE B:MET756 4.0 18.2 1.0 C1 B:GKK2 4.0 23.9 1.0 C5 B:GKK2 4.2 24.8 1.0 CE1 B:TYR890 4.2 20.0 1.0 C B:LEU887 4.2 19.1 1.0 C8 B:GKK2 4.3 24.6 1.0 CB B:TYR890 4.3 18.6 1.0 CG B:TYR890 4.3 19.0 1.0 N2 B:GKK2 4.3 27.0 1.0 C B:TYR890 4.3 17.7 1.0 C2 B:GKK2 4.4 23.9 1.0 C10 B:GKK2 4.5 23.8 1.0 CA B:LEU887 4.5 19.5 1.0 SG B:CYS891 4.6 18.5 1.0 CB B:LEU887 4.7 19.4 1.0 SD B:MET756 4.8 22.8 1.0 C4 B:GKK2 4.8 24.9 1.0 C9 B:GKK2 4.8 24.1 1.0 CA B:TYR890 4.9 18.1 1.0 O B:TYR890 4.9 17.4 1.0 C3 B:GKK2 5.0 24.8 1.0

S.K.Thompson, D.G.Washburn, J.S.Frazee, K.P.Madauss, T.H.Hoang, L.Lapinski, E.T.Grygielko, L.E.Glace, W.Trizna, S.P.Williams, C.Duraiswami, J.D.Bray, N.J.Laping. Rational Design of Orally-Active, Pyrrolidine-Based Progesterone Receptor Partial Agonists. Bioorg.Med.Chem.Lett. V. 19 4777 2009.
ISSN: ISSN 0960-894X
PubMed: 19595590
DOI: 10.1016/J.BMCL.2009.06.055