Fluorine in PDB 3v49: Structure of Ar Lbd with Activator Peptide and Sarm Inhibitor 1

The structure of Structure of Ar Lbd with Activator Peptide and Sarm Inhibitor 1, PDB code: 3v49 was solved by F.Nique, S.Hebbe, C.Peixoto, D.Annoot, J.-M.Lefrancois, E.Duval, L.Michoux, N.Triballeau, J.-M.Lemoullec, P.Mollat, M.Thauvin, T.Prange, D.Minet, P.Clement-Lacroix, C.Robin-Jagerschmidt, D.Fleury, D.Guedin, P.Deprez, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	34.00 / 1.70
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	54.629, 67.331, 69.809, 90.00, 90.00, 90.00
R / Rfree (%)	18.5 / n/a

The binding sites of Fluorine atom in the Structure of Ar Lbd with Activator Peptide and Sarm Inhibitor 1 (pdb code 3v49). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Structure of Ar Lbd with Activator Peptide and Sarm Inhibitor 1, PDB code: 3v49:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Structure of Ar Lbd with Activator Peptide and Sarm Inhibitor 1


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structure of Ar Lbd with Activator Peptide and Sarm Inhibitor 1 within 5.0Å range: probe atom residue distance (Å) B Occ A:F950 b:14.4 occ:1.00 F1 A:PK0950 0.0 14.4 1.0 C51 A:PK0950 1.2 31.0 1.0 F3 A:PK0950 1.9 12.6 1.0 F2 A:PK0950 1.9 12.2 1.0 C5A A:PK0950 2.3 10.0 1.0 C41 A:PK0950 2.7 11.4 1.0 C4A A:PK0950 2.8 6.7 1.0 CE2 A:PHE764 3.3 9.2 1.0 N41 A:PK0950 3.4 18.1 1.0 CE A:MET749 3.4 13.4 1.0 C6A A:PK0950 3.5 9.3 1.0 CB A:MET749 3.5 8.3 1.0 CD2 A:PHE764 3.5 12.8 1.0 CG A:MET749 3.7 6.4 1.0 O A:MET745 4.1 8.6 1.0 CZ A:PHE764 4.2 10.3 1.0 C3A A:PK0950 4.2 11.1 1.0 SD A:MET787 4.2 11.2 1.0 SD A:MET749 4.4 10.9 1.0 C A:MET745 4.4 8.7 1.0 CA A:VAL746 4.5 7.6 1.0 CG A:PHE764 4.5 12.6 1.0 N A:VAL746 4.6 7.0 1.0 CE A:MET787 4.7 8.1 1.0 C1A A:PK0950 4.7 8.0 1.0 CB A:MET745 4.9 11.6 1.0 CG2 A:VAL746 4.9 9.8 1.0 C2A A:PK0950 4.9 11.2 1.0

Fluorine binding site 2 out of 3 in the Structure of Ar Lbd with Activator Peptide and Sarm Inhibitor 1


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Structure of Ar Lbd with Activator Peptide and Sarm Inhibitor 1 within 5.0Å range: probe atom residue distance (Å) B Occ A:F950 b:12.2 occ:1.00 F2 A:PK0950 0.0 12.2 1.0 C51 A:PK0950 1.2 31.0 1.0 F1 A:PK0950 1.9 14.4 1.0 F3 A:PK0950 1.9 12.6 1.0 C5A A:PK0950 2.3 10.0 1.0 C4A A:PK0950 3.1 6.7 1.0 N A:VAL746 3.2 7.0 1.0 C A:MET745 3.2 8.7 1.0 C41 A:PK0950 3.2 11.4 1.0 C6A A:PK0950 3.3 9.3 1.0 O A:MET745 3.4 8.6 1.0 CB A:MET745 3.4 11.6 1.0 CA A:VAL746 3.5 7.6 1.0 CG2 A:VAL746 3.6 9.8 1.0 CA A:MET745 4.0 10.7 1.0 N41 A:PK0950 4.0 18.1 1.0 CB A:VAL746 4.2 8.0 1.0 C3A A:PK0950 4.4 11.1 1.0 CB A:MET749 4.4 8.3 1.0 O A:MET742 4.5 8.9 1.0 C1A A:PK0950 4.5 8.0 1.0 SD A:MET742 4.5 14.0 1.0 SD A:MET787 4.6 11.2 1.0 CE A:MET745 4.6 17.0 1.0 C A:VAL746 4.7 7.1 1.0 CD1 A:LEU873 4.7 12.6 1.0 CG A:MET745 4.8 10.0 1.0 CE A:MET749 4.8 13.4 1.0 SD A:MET745 4.9 16.7 1.0 C2A A:PK0950 4.9 11.2 1.0 CE2 A:PHE764 4.9 9.2 1.0 N A:MET745 5.0 8.0 1.0

Fluorine binding site 3 out of 3 in the Structure of Ar Lbd with Activator Peptide and Sarm Inhibitor 1


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Structure of Ar Lbd with Activator Peptide and Sarm Inhibitor 1 within 5.0Å range: probe atom residue distance (Å) B Occ A:F950 b:12.6 occ:1.00 F3 A:PK0950 0.0 12.6 1.0 C51 A:PK0950 1.2 31.0 1.0 F1 A:PK0950 1.9 14.4 1.0 F2 A:PK0950 1.9 12.2 1.0 C5A A:PK0950 2.3 10.0 1.0 C6A A:PK0950 2.8 9.3 1.0 SD A:MET787 3.5 11.2 1.0 C4A A:PK0950 3.5 6.7 1.0 CD1 A:LEU873 3.7 12.6 1.0 CE2 A:PHE764 3.7 9.2 1.0 CE A:MET787 3.8 8.1 1.0 CG2 A:VAL746 4.0 9.8 1.0 C41 A:PK0950 4.1 11.4 1.0 C1A A:PK0950 4.2 8.0 1.0 CE A:MET749 4.3 13.4 1.0 CZ A:PHE764 4.4 10.3 1.0 CD2 A:PHE764 4.5 12.8 1.0 O5 A:PK0950 4.5 10.3 1.0 CA A:VAL746 4.6 7.6 1.0 C3A A:PK0950 4.7 11.1 1.0 N A:VAL746 4.8 7.0 1.0 SD A:MET742 4.8 14.0 1.0 CD2 A:LEU873 4.9 13.2 1.0 CB A:VAL746 4.9 8.0 1.0 CG A:LEU873 4.9 10.6 1.0 C2A A:PK0950 5.0 11.2 1.0

F.Nique, S.Hebbe, C.Peixoto, D.Annoot, J.-M.Lefrancois, E.Duval, L.Michoux, N.Triballeau, J.M.Lemoullec, P.Mollat, M.Thauvin, T.Prange, D.Minet, P.Clement-Lacroix, C.Robin-Jagerschmidt, D.Fleury, D.Guedin, P.Deprez. Discovery of Diarylhydantoins As New Selective Androgen Receptor Modulators. J.Med.Chem. V. 55 8225 2012.
ISSN: ISSN 0022-2623
PubMed: 22897611
DOI: 10.1021/JM300249M