Chlorine in PDB 5t8e: 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: 5t8e 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)	35.98 / 2.71
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	53.804, 66.195, 70.932, 90.00, 90.00, 90.00
R / Rfree (%)	17.3 / 23.8

The binding sites of Chlorine 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 5t8e). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine 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: 5t8e:

Chlorine 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 Chlorine with other atoms in the Cl 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:Cl1003 b:73.2 occ:1.00 CL1 A:77U1003 0.0 73.2 1.0 C16 A:77U1003 1.7 65.1 1.0 C18 A:77U1003 2.7 63.1 1.0 C13 A:77U1003 2.7 64.1 1.0 C19 A:77U1003 2.9 64.6 1.0 C14 A:77U1003 3.0 61.6 1.0 CE1 A:PHE764 3.7 45.8 1.0 N15 A:77U1003 3.8 62.0 1.0 CD1 A:PHE764 3.9 46.6 1.0 CB A:MET749 3.9 58.5 1.0 N A:VAL746 4.0 52.0 1.0 C A:MET745 4.0 53.9 1.0 CE A:MET749 4.0 66.3 1.0 C10 A:77U1003 4.0 62.7 1.0 O A:MET745 4.0 55.5 1.0 CA A:VAL746 4.0 53.3 1.0 C12 A:77U1003 4.0 62.5 1.0 CG A:MET749 4.1 61.4 1.0 CB A:MET745 4.1 54.8 1.0 CG2 A:VAL746 4.4 55.1 1.0 C11 A:77U1003 4.5 62.1 1.0 SD A:MET787 4.6 65.9 1.0 CA A:MET745 4.7 53.2 1.0 CB A:VAL746 4.9 54.1 1.0 SD A:MET749 4.9 67.0 1.0 CE A:MET745 4.9 61.7 1.0 SD A:MET745 5.0 62.7 1.0 CZ A:PHE764 5.0 46.8 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