Fluorine in PDB 3g8o: Progesterone Receptor with Bound Pyrrolidine 1

The structure of Progesterone Receptor with Bound Pyrrolidine 1, PDB code: 3g8o was solved by S.K.Thompson, D.G.Washburn, K.P.Madauss, S.P.Williams, E.L.Stewart, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.00 / 1.90
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	57.670, 64.208, 70.500, 90.00, 96.01, 90.00
R / Rfree (%)	20.4 / 24.1

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 12;

Binding sites:

The binding sites of Fluorine atom in the Progesterone Receptor with Bound Pyrrolidine 1 (pdb code 3g8o). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 12 binding sites of Fluorine where determined in the Progesterone Receptor with Bound Pyrrolidine 1, PDB code: 3g8o:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Fluorine binding site 1 out of 12 in the Progesterone Receptor with Bound Pyrrolidine 1


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Progesterone Receptor with Bound Pyrrolidine 1 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1 b:21.9 occ:1.00 F6 A:30X1 0.0 21.9 1.0 C5 A:30X1 1.3 23.3 1.0 F8 A:30X1 2.2 22.2 1.0 F7 A:30X1 2.2 20.8 1.0 C4 A:30X1 2.3 22.5 1.0 N3 A:30X1 2.8 23.1 1.0 N23 A:30X1 3.0 23.8 1.0 C21 A:30X1 3.1 22.2 1.0 CD2 A:TYR890 3.2 24.7 1.0 C25 A:30X1 3.4 20.4 1.0 C24 A:30X1 3.4 21.9 1.0 C2 A:30X1 3.6 24.9 1.0 CE2 A:TYR890 3.6 27.4 1.0 O22 A:30X1 3.7 24.6 1.0 CD2 A:LEU797 3.8 28.1 1.0 C9 A:30X1 4.0 23.5 1.0 CG A:TYR890 4.3 23.6 1.0 C16 A:30X1 4.4 23.0 1.0 C1 A:30X1 4.5 24.4 1.0 N A:CYS891 4.7 18.3 1.0 CB A:TYR890 4.7 21.9 1.0 CA A:CYS891 4.7 18.0 1.0 O A:LEU887 4.8 21.2 1.0 CB A:CYS891 4.9 17.6 1.0 CZ A:TYR890 4.9 28.8 1.0 C A:TYR890 5.0 19.4 1.0

Fluorine binding site 2 out of 12 in the Progesterone Receptor with Bound Pyrrolidine 1


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Progesterone Receptor with Bound Pyrrolidine 1 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1 b:20.8 occ:1.00 F7 A:30X1 0.0 20.8 1.0 C5 A:30X1 1.3 23.3 1.0 F6 A:30X1 2.2 21.9 1.0 F8 A:30X1 2.2 22.2 1.0 C4 A:30X1 2.3 22.5 1.0 O A:LEU887 3.1 21.2 1.0 CD2 A:LEU887 3.6 29.0 1.0 CA A:LEU887 3.6 21.3 1.0 CD2 A:LEU797 3.6 28.1 1.0 N3 A:30X1 3.7 23.1 1.0 C A:LEU887 3.7 20.1 1.0 CB A:LEU887 3.7 22.4 1.0 CD2 A:TYR890 3.9 24.7 1.0 CB A:TYR890 4.1 21.9 1.0 N A:CYS891 4.1 18.3 1.0 CG A:LEU887 4.3 25.1 1.0 CB A:CYS891 4.3 17.6 1.0 CG A:TYR890 4.4 23.6 1.0 CE A:MET756 4.4 25.6 1.0 C16 A:30X1 4.5 23.0 1.0 C21 A:30X1 4.5 22.2 1.0 CD1 A:LEU797 4.5 30.1 1.0 CA A:CYS891 4.5 18.0 1.0 SD A:MET756 4.5 27.3 1.0 CG A:LEU797 4.5 28.4 1.0 C2 A:30X1 4.6 24.9 1.0 C9 A:30X1 4.6 23.5 1.0 O22 A:30X1 4.7 24.6 1.0 C A:TYR890 4.7 19.4 1.0 N23 A:30X1 4.8 23.8 1.0 CE2 A:TYR890 4.8 27.4 1.0 CD1 A:LEU887 4.9 24.6 1.0 C1 A:30X1 4.9 24.4 1.0 CA A:TYR890 4.9 19.5 1.0 N A:HIS888 5.0 17.5 1.0 N A:LEU887 5.0 21.3 1.0

Fluorine binding site 3 out of 12 in the Progesterone Receptor with Bound Pyrrolidine 1


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Progesterone Receptor with Bound Pyrrolidine 1 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1 b:22.2 occ:1.00 F8 A:30X1 0.0 22.2 1.0 C5 A:30X1 1.3 23.3 1.0 F6 A:30X1 2.2 21.9 1.0 F7 A:30X1 2.2 20.8 1.0 C4 A:30X1 2.4 22.5 1.0 N3 A:30X1 3.0 23.1 1.0 C16 A:30X1 3.1 23.0 1.0 C9 A:30X1 3.4 23.5 1.0 CD2 A:LEU797 3.4 28.1 1.0 CD2 A:LEU887 3.9 29.0 1.0 F18 A:30X1 4.0 26.2 1.0 C15 A:30X1 4.3 25.9 1.0 C2 A:30X1 4.4 24.9 1.0 CG A:LEU797 4.4 28.4 1.0 SD A:MET801 4.5 27.3 1.0 C25 A:30X1 4.6 20.4 1.0 C21 A:30X1 4.7 22.2 1.0 CD2 A:TYR890 4.7 24.7 1.0 N23 A:30X1 4.7 23.8 1.0 C17 A:30X1 4.7 27.6 1.0 C10 A:30X1 4.8 21.7 1.0 CG A:LEU887 4.8 25.1 1.0 CB A:LEU887 4.9 22.4 1.0

Fluorine binding site 4 out of 12 in the Progesterone Receptor with Bound Pyrrolidine 1


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Progesterone Receptor with Bound Pyrrolidine 1 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1 b:26.2 occ:1.00 F18 A:30X1 0.0 26.2 1.0 C17 A:30X1 1.3 27.6 1.0 F19 A:30X1 2.1 31.6 1.0 F20 A:30X1 2.1 30.8 1.0 C15 A:30X1 2.4 25.9 1.0 C16 A:30X1 2.8 23.0 1.0 SD A:MET801 3.2 27.3 1.0 C12 A:30X1 3.7 24.8 1.0 CD2 A:LEU763 3.9 16.2 1.0 F8 A:30X1 4.0 22.2 1.0 CE2 A:PHE778 4.1 18.3 1.0 CD1 A:LEU887 4.1 24.6 1.0 C9 A:30X1 4.2 23.5 1.0 CB A:VAL760 4.3 19.3 1.0 CG2 A:VAL760 4.3 19.4 1.0 C13 A:30X1 4.3 25.4 1.0 CA A:VAL760 4.3 20.0 1.0 CG A:MET801 4.4 24.1 1.0 CE A:MET801 4.6 26.4 1.0 N A:VAL760 4.7 19.0 1.0 CD2 A:PHE778 4.7 17.5 1.0 C11 A:30X1 4.8 23.2 1.0 CD2 A:LEU887 4.8 29.0 1.0 C4 A:30X1 4.9 22.5 1.0 C5 A:30X1 5.0 23.3 1.0 CB A:LEU763 5.0 16.9 1.0

Fluorine binding site 5 out of 12 in the Progesterone Receptor with Bound Pyrrolidine 1


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Progesterone Receptor with Bound Pyrrolidine 1 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1 b:31.6 occ:1.00 F19 A:30X1 0.0 31.6 1.0 C17 A:30X1 1.3 27.6 1.0 F18 A:30X1 2.1 26.2 1.0 F20 A:30X1 2.2 30.8 1.0 C15 A:30X1 2.4 25.9 1.0 C13 A:30X1 2.8 25.4 1.0 C12 A:30X1 3.0 24.8 1.0 N14 A:30X1 3.2 25.8 1.0 CD2 A:LEU763 3.4 16.2 1.0 CB A:LEU763 3.5 16.9 1.0 O A:MET759 3.6 18.1 1.0 C16 A:30X1 3.7 23.0 1.0 CA A:VAL760 3.9 20.0 1.0 CE2 A:PHE778 3.9 18.3 1.0 CD2 A:PHE778 3.9 17.5 1.0 C A:MET759 3.9 18.5 1.0 CG A:LEU763 4.0 17.8 1.0 N A:VAL760 4.1 19.0 1.0 C11 A:30X1 4.4 23.2 1.0 CD1 A:LEU763 4.5 17.6 1.0 CB A:MET759 4.6 20.4 1.0 CB A:VAL760 4.6 19.3 1.0 SD A:MET801 4.7 27.3 1.0 CA A:LEU763 4.8 18.8 1.0 CG2 A:VAL760 4.8 19.4 1.0 C9 A:30X1 4.9 23.5 1.0 CA A:MET759 4.9 18.8 1.0 C A:VAL760 4.9 20.1 1.0

Fluorine binding site 6 out of 12 in the Progesterone Receptor with Bound Pyrrolidine 1


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Progesterone Receptor with Bound Pyrrolidine 1 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1 b:30.8 occ:1.00 F20 A:30X1 0.0 30.8 1.0 C17 A:30X1 1.3 27.6 1.0 F18 A:30X1 2.1 26.2 1.0 F19 A:30X1 2.2 31.6 1.0 C15 A:30X1 2.4 25.9 1.0 N A:VAL760 3.0 19.0 1.0 C16 A:30X1 3.1 23.0 1.0 CA A:VAL760 3.3 20.0 1.0 C A:MET759 3.3 18.5 1.0 CB A:MET759 3.4 20.4 1.0 C12 A:30X1 3.4 24.8 1.0 CB A:VAL760 3.6 19.3 1.0 O A:MET759 3.7 18.1 1.0 C13 A:30X1 3.8 25.4 1.0 CA A:MET759 4.0 18.8 1.0 O A:MET756 4.0 20.7 1.0 CG A:MET759 4.2 24.2 1.0 CG2 A:VAL760 4.4 19.4 1.0 N14 A:30X1 4.4 25.8 1.0 CD1 A:LEU887 4.4 24.6 1.0 SD A:MET756 4.4 27.3 1.0 C9 A:30X1 4.4 23.5 1.0 SD A:MET759 4.5 25.1 1.0 C11 A:30X1 4.6 23.2 1.0 C A:VAL760 4.7 20.1 1.0 CG1 A:VAL760 4.8 19.1 1.0 N A:MET759 4.9 18.2 1.0 CD2 A:LEU763 5.0 16.2 1.0

Fluorine binding site 7 out of 12 in the Progesterone Receptor with Bound Pyrrolidine 1


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Progesterone Receptor with Bound Pyrrolidine 1 within 5.0Å range: probe atom residue distance (Å) B Occ B:F2 b:23.9 occ:1.00 F6 B:30X2 0.0 23.9 1.0 C5 B:30X2 1.3 24.7 1.0 F8 B:30X2 2.1 25.0 1.0 F7 B:30X2 2.2 25.4 1.0 C4 B:30X2 2.3 24.3 1.0 N3 B:30X2 2.8 24.0 1.0 N23 B:30X2 3.0 21.8 1.0 C21 B:30X2 3.2 22.2 1.0 CD2 B:TYR890 3.3 20.4 1.0 C24 B:30X2 3.4 15.2 1.0 C25 B:30X2 3.5 19.9 1.0 C2 B:30X2 3.6 24.3 1.0 CE2 B:TYR890 3.7 21.6 1.0 O22 B:30X2 3.8 24.7 1.0 CD2 B:LEU797 3.8 23.5 1.0 C9 B:30X2 3.9 24.4 1.0 CG B:TYR890 4.4 19.8 1.0 C16 B:30X2 4.4 24.6 1.0 C1 B:30X2 4.5 26.2 1.0 N B:CYS891 4.7 17.2 1.0 CA B:CYS891 4.7 16.8 1.0 CB B:TYR890 4.8 19.9 1.0 O B:LEU887 4.9 18.5 1.0 CZ B:TYR890 4.9 22.0 1.0 CB B:CYS891 5.0 15.3 1.0

Fluorine binding site 8 out of 12 in the Progesterone Receptor with Bound Pyrrolidine 1


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of Progesterone Receptor with Bound Pyrrolidine 1 within 5.0Å range: probe atom residue distance (Å) B Occ B:F2 b:25.4 occ:1.00 F7 B:30X2 0.0 25.4 1.0 C5 B:30X2 1.3 24.7 1.0 F6 B:30X2 2.2 23.9 1.0 F8 B:30X2 2.2 25.0 1.0 C4 B:30X2 2.3 24.3 1.0 O B:LEU887 3.2 18.5 1.0 N3 B:30X2 3.6 24.0 1.0 CA B:LEU887 3.7 18.2 1.0 CD2 B:LEU887 3.7 17.4 1.0 CB B:LEU887 3.7 18.1 1.0 CD2 B:TYR890 3.8 20.4 1.0 C B:LEU887 3.8 17.3 1.0 CD2 B:LEU797 3.9 23.5 1.0 CB B:TYR890 4.0 19.9 1.0 N B:CYS891 4.2 17.2 1.0 CG B:TYR890 4.3 19.8 1.0 CG B:LEU887 4.3 19.7 1.0 CD1 B:LEU797 4.4 24.2 1.0 CB B:CYS891 4.4 15.3 1.0 CE B:MET756 4.4 22.0 1.0 C16 B:30X2 4.5 24.6 1.0 C9 B:30X2 4.6 24.4 1.0 C21 B:30X2 4.6 22.2 1.0 CA B:CYS891 4.6 16.8 1.0 C2 B:30X2 4.6 24.3 1.0 CG B:LEU797 4.6 24.8 1.0 SD B:MET756 4.7 21.7 1.0 C B:TYR890 4.7 18.2 1.0 CE2 B:TYR890 4.8 21.6 1.0 O22 B:30X2 4.8 24.7 1.0 CD1 B:LEU887 4.9 19.9 1.0 N23 B:30X2 4.9 21.8 1.0 C1 B:30X2 4.9 26.2 1.0 CA B:TYR890 5.0 18.5 1.0

Fluorine binding site 9 out of 12 in the Progesterone Receptor with Bound Pyrrolidine 1


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 9 of Progesterone Receptor with Bound Pyrrolidine 1 within 5.0Å range: probe atom residue distance (Å) B Occ B:F2 b:25.0 occ:1.00 F8 B:30X2 0.0 25.0 1.0 C5 B:30X2 1.3 24.7 1.0 F6 B:30X2 2.1 23.9 1.0 F7 B:30X2 2.2 25.4 1.0 C4 B:30X2 2.3 24.3 1.0 N3 B:30X2 2.9 24.0 1.0 C16 B:30X2 3.1 24.6 1.0 C9 B:30X2 3.4 24.4 1.0 CD2 B:LEU797 3.4 23.5 1.0 CD2 B:LEU887 4.1 17.4 1.0 F18 B:30X2 4.1 27.6 1.0 SD B:MET801 4.2 31.7 1.0 C15 B:30X2 4.3 25.7 1.0 CG B:LEU797 4.3 24.8 1.0 C2 B:30X2 4.3 24.3 1.0 C10 B:30X2 4.7 24.0 1.0 C21 B:30X2 4.7 22.2 1.0 C25 B:30X2 4.7 19.9 1.0 N23 B:30X2 4.7 21.8 1.0 CD2 B:TYR890 4.8 20.4 1.0 C17 B:30X2 4.8 26.8 1.0 CD1 B:LEU797 4.8 24.2 1.0 CG B:LEU887 4.9 19.7 1.0 CB B:LEU887 4.9 18.1 1.0

Fluorine binding site 10 out of 12 in the Progesterone Receptor with Bound Pyrrolidine 1


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 10 of Progesterone Receptor with Bound Pyrrolidine 1 within 5.0Å range: probe atom residue distance (Å) B Occ B:F2 b:27.6 occ:1.00 F18 B:30X2 0.0 27.6 1.0 C17 B:30X2 1.3 26.8 1.0 F19 B:30X2 2.1 28.5 1.0 F20 B:30X2 2.1 28.7 1.0 C15 B:30X2 2.4 25.7 1.0 C16 B:30X2 2.7 24.6 1.0 CD1 B:LEU887 3.5 19.9 1.0 C12 B:30X2 3.7 24.4 1.0 SD B:MET801 3.8 31.7 1.0 CB B:VAL760 3.9 18.2 1.0 CA B:VAL760 4.0 16.6 1.0 CG2 B:VAL760 4.1 16.9 1.0 F8 B:30X2 4.1 25.0 1.0 C9 B:30X2 4.1 24.4 1.0 N B:VAL760 4.3 16.8 1.0 CG B:MET801 4.3 25.9 1.0 C13 B:30X2 4.4 26.2 1.0 SD B:MET756 4.5 21.7 1.0 CD2 B:LEU763 4.6 19.9 1.0 C4 B:30X2 4.7 24.3 1.0 CG B:LEU887 4.7 19.7 1.0 CD2 B:LEU887 4.7 17.4 1.0 C11 B:30X2 4.9 24.7 1.0 C B:MET759 4.9 16.4 1.0 C5 B:30X2 4.9 24.7 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