Fluorine in PDB 5vo4: Crystal Structure of the Androgen Receptor Ligand Binding Domain in Complex with 5-(2-Fluoro-4-Hydroxyphenyl)-1-Methyl-1H-Pyrrole-2- Carbonitrile

The structure of Crystal Structure of the Androgen Receptor Ligand Binding Domain in Complex with 5-(2-Fluoro-4-Hydroxyphenyl)-1-Methyl-1H-Pyrrole-2- Carbonitrile, PDB code: 5vo4 was solved by K.Parris, R.Unwalla, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	36.26 / 2.35
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	55.123, 66.136, 70.183, 90.00, 90.00, 90.00
R / Rfree (%)	22.6 / 28.2

The binding sites of Fluorine atom in the Crystal Structure of the Androgen Receptor Ligand Binding Domain in Complex with 5-(2-Fluoro-4-Hydroxyphenyl)-1-Methyl-1H-Pyrrole-2- Carbonitrile (pdb code 5vo4). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the Crystal Structure of the Androgen Receptor Ligand Binding Domain in Complex with 5-(2-Fluoro-4-Hydroxyphenyl)-1-Methyl-1H-Pyrrole-2- Carbonitrile, PDB code: 5vo4:

Fluorine binding site 1 out of 1 in the Crystal Structure of the Androgen Receptor Ligand Binding Domain in Complex with 5-(2-Fluoro-4-Hydroxyphenyl)-1-Methyl-1H-Pyrrole-2- Carbonitrile


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of the Androgen Receptor Ligand Binding Domain in Complex with 5-(2-Fluoro-4-Hydroxyphenyl)-1-Methyl-1H-Pyrrole-2- Carbonitrile within 5.0Å range: probe atom residue distance (Å) B Occ A:F1001 b:30.6 occ:1.00 F1 A:9FG1001 0.0 30.6 1.0 C11 A:9FG1001 1.3 29.9 1.0 C10 A:9FG1001 2.3 30.1 1.0 C6 A:9FG1001 2.4 29.8 1.0 C1 A:9FG1001 2.9 29.8 1.0 C5 A:9FG1001 2.9 29.7 1.0 N1 A:9FG1001 3.1 29.6 1.0 O A:LEU704 3.3 22.8 1.0 C9 A:9FG1001 3.6 30.9 1.0 C7 A:9FG1001 3.6 30.1 1.0 CE A:MET745 3.7 22.6 1.0 CA A:GLY708 3.7 24.4 1.0 C A:LEU704 4.0 22.9 1.0 CE A:MET895 4.0 38.6 0.5 N A:GLY708 4.1 23.7 1.0 C4 A:9FG1001 4.1 29.1 1.0 C8 A:9FG1001 4.1 30.6 1.0 C2 A:9FG1001 4.3 28.6 1.0 CA A:ASN705 4.5 23.3 1.0 N A:ASN705 4.5 23.1 1.0 OD1 A:ASN705 4.7 23.4 1.0 O1 A:9FG1001 4.7 30.3 1.0 CB A:LEU704 4.7 22.4 1.0 SD A:MET895 4.7 39.7 0.5 C3 A:9FG1001 4.8 28.2 1.0 CA A:LEU704 4.9 22.7 1.0 SD A:MET745 4.9 24.3 1.0 CZ2 A:TRP741 4.9 32.1 1.0

R.Unwalla, J.J.Mousseau, O.O.Fadeyi, C.Choi, K.Parris, B.Hu, T.Kenney, S.Chippari, C.Mcnally, K.Vishwanathan, E.Kilbourne, C.Thompson, S.Nagpal, J.Wrobel, M.Yudt, C.A.Morris, D.Powell, A.M.Gilbert, E.L.P.Chekler. Structure-Based Approach to Identify 5-[4-Hydroxyphenyl]Pyrrole-2-Carbonitrile Derivatives As Potent and Tissue Selective Androgen Receptor Modulators. J. Med. Chem. V. 60 6451 2017.
ISSN: ISSN 1520-4804
PubMed: 28696695
DOI: 10.1021/ACS.JMEDCHEM.7B00373