Fluorine in PDB 5t8j: Synthesis and Biological Evaluation of Novel Selective Androgen Receptor Modulators (Sarms). Part II: Optimization of 4-(Pyrrolidin- 1-Yl)Benzonitrile Derivatives

The structure of Synthesis and Biological Evaluation of Novel Selective Androgen Receptor Modulators (Sarms). Part II: Optimization of 4-(Pyrrolidin- 1-Yl)Benzonitrile Derivatives, PDB code: 5t8j was solved by K.P.Wilson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	35.46 / 2.70
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	52.449, 65.675, 70.713, 90.00, 90.00, 90.00
R / Rfree (%)	19.7 / 30.5

The binding sites of Fluorine atom in the Synthesis and Biological Evaluation of Novel Selective Androgen Receptor Modulators (Sarms). Part II: Optimization of 4-(Pyrrolidin- 1-Yl)Benzonitrile Derivatives (pdb code 5t8j). 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 Synthesis and Biological Evaluation of Novel Selective Androgen Receptor Modulators (Sarms). Part II: Optimization of 4-(Pyrrolidin- 1-Yl)Benzonitrile Derivatives, PDB code: 5t8j:

Fluorine binding site 1 out of 1 in the Synthesis and Biological Evaluation of Novel Selective Androgen Receptor Modulators (Sarms). Part II: Optimization of 4-(Pyrrolidin- 1-Yl)Benzonitrile Derivatives


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Synthesis and Biological Evaluation of Novel Selective Androgen Receptor Modulators (Sarms). Part II: Optimization of 4-(Pyrrolidin- 1-Yl)Benzonitrile Derivatives within 5.0Å range: probe atom residue distance (Å) B Occ A:F1002 b:69.7 occ:1.00 F17 A:77T1002 0.0 69.7 1.0 C16 A:77T1002 1.4 72.2 1.0 C18 A:77T1002 2.4 67.7 1.0 C13 A:77T1002 2.4 70.0 1.0 C19 A:77T1002 2.7 64.5 1.0 C14 A:77T1002 2.9 67.9 1.0 N15 A:77T1002 3.7 71.6 1.0 C12 A:77T1002 3.7 66.9 1.0 C10 A:77T1002 3.7 68.2 1.0 CB A:MET745 3.8 58.6 1.0 CB A:MET749 3.9 61.8 1.0 C A:MET745 3.9 57.9 1.0 CD1 A:PHE764 3.9 49.5 1.0 CG A:MET749 3.9 64.6 1.0 O A:MET745 3.9 54.8 1.0 N A:VAL746 4.0 58.2 1.0 CE1 A:PHE764 4.0 49.2 1.0 C11 A:77T1002 4.2 66.2 1.0 CA A:VAL746 4.2 57.0 1.0 CG2 A:VAL746 4.5 60.6 1.0 CA A:MET745 4.5 57.4 1.0 CE A:MET745 4.6 64.8 1.0 SD A:MET745 4.7 64.5 1.0 O A:HOH1122 4.7 59.8 1.0 CG A:MET745 4.8 61.4 1.0 CE A:MET749 4.9 66.5 1.0 N4 A:77T1002 5.0 66.3 1.0

M.Asano, T.Hitaka, T.Imada, M.Yamada, M.Morimoto, H.Shinohara, T.Hara, M.Yamaoka, T.Santou, M.Nakayama, Y.Imai, N.Habuka, J.Yano, K.Wilson, H.Fujita, A.Hasuoka. Synthesis and Biological Evaluation of Novel Selective Androgen Receptor Modulators (Sarms). Part II: Optimization of 4-(Pyrrolidin-1-Yl)Benzonitrile Derivatives. Bioorg. Med. Chem. Lett. V. 27 1897 2017.
ISSN: ESSN 1464-3405
PubMed: 28363748
DOI: 10.1016/J.BMCL.2017.03.038