Fluorine in PDB 8e1a: Structure-Based Study to Overcome Cross-Reactivity of Novel Androgen Receptor Inhibitors

The structure of Structure-Based Study to Overcome Cross-Reactivity of Novel Androgen Receptor Inhibitors, PDB code: 8e1a was solved by N.Lallous, H.Li, M.Radaeva, K.Dalal, E.Leblanc, F.Ban, F.Ciesielski, B.Chow, M.Morin, K.Singh, P.S.Rennie, A.Cherkasov, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	40.00 / 1.20
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	54.953, 65.762, 69.128, 90, 90, 90
R / Rfree (%)	12.4 / 15.1

The binding sites of Fluorine atom in the Structure-Based Study to Overcome Cross-Reactivity of Novel Androgen Receptor Inhibitors (pdb code 8e1a). 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 Structure-Based Study to Overcome Cross-Reactivity of Novel Androgen Receptor Inhibitors, PDB code: 8e1a:

Fluorine binding site 1 out of 1 in the Structure-Based Study to Overcome Cross-Reactivity of Novel Androgen Receptor Inhibitors


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structure-Based Study to Overcome Cross-Reactivity of Novel Androgen Receptor Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ A:F1001 b:12.2 occ:1.00 FAA A:3E01001 0.0 12.2 1.0 CAB A:3E01001 1.4 11.8 1.0 CAC A:3E01001 2.3 12.1 1.0 CAF A:3E01001 2.4 11.7 1.0 CAE A:3E01001 2.7 14.5 1.0 OAD A:3E01001 2.7 12.2 1.0 O A:HOH1224 3.3 13.4 1.0 CB A:MET749 3.3 9.0 1.0 NH2 A:ARG752 3.4 9.9 1.0 CG A:MET749 3.4 9.2 1.0 CD1 A:PHE764 3.4 8.6 1.0 CAI A:3E01001 3.6 11.6 1.0 CAG A:3E01001 3.6 11.2 1.0 O A:MET745 3.8 7.8 1.0 CAH A:3E01001 4.1 11.4 1.0 CE1 A:PHE764 4.1 9.2 1.0 CA A:PHE764 4.3 8.4 1.0 O A:PHE764 4.3 8.4 1.0 CG A:PHE764 4.3 7.6 1.0 CB A:MET745 4.3 7.9 1.0 C A:MET745 4.4 7.5 1.0 CB A:PHE764 4.4 8.5 1.0 CA A:MET749 4.6 7.6 1.0 CZ A:ARG752 4.7 9.0 1.0 C A:PHE764 4.8 7.3 1.0 CA A:MET745 4.8 7.9 1.0 CE A:MET749 4.8 13.1 1.0 CAJ A:3E01001 4.9 11.0 1.0 CD2 A:LEU707 4.9 9.3 1.0 SD A:MET749 4.9 9.8 1.0 N A:MET749 5.0 8.2 1.0

M.Radaeva, H.Li, E.Leblanc, K.Dalal, F.Ban, F.Ciesielski, B.Chow, H.Morin, S.Awrey, K.Singh, P.S.Rennie, N.Lallous, A.Cherkasov. Structure-Based Study to Overcome Cross-Reactivity of Novel Androgen Receptor Inhibitors. Cells V. 11 2022.
ISSN: ESSN 2073-4409
PubMed: 36139361
DOI: 10.3390/CELLS11182785