Fluorine in PDB 5ufs: X-Ray Crystal Structure of the Ancestral Glucocorticoid Receptor 2 Ligand Binding Domain in Complex with Triamcinolone Acetonide and Shp Coregulator Fragment

The structure of X-Ray Crystal Structure of the Ancestral Glucocorticoid Receptor 2 Ligand Binding Domain in Complex with Triamcinolone Acetonide and Shp Coregulator Fragment, PDB code: 5ufs was solved by E.R.Weikum, E.A.Ortlund, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	38.97 / 2.12
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	87.027, 52.829, 126.010, 90.00, 101.78, 90.00
R / Rfree (%)	21.5 / 25

The binding sites of Fluorine atom in the X-Ray Crystal Structure of the Ancestral Glucocorticoid Receptor 2 Ligand Binding Domain in Complex with Triamcinolone Acetonide and Shp Coregulator Fragment (pdb code 5ufs). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the X-Ray Crystal Structure of the Ancestral Glucocorticoid Receptor 2 Ligand Binding Domain in Complex with Triamcinolone Acetonide and Shp Coregulator Fragment, PDB code: 5ufs:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the X-Ray Crystal Structure of the Ancestral Glucocorticoid Receptor 2 Ligand Binding Domain in Complex with Triamcinolone Acetonide and Shp Coregulator Fragment


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of X-Ray Crystal Structure of the Ancestral Glucocorticoid Receptor 2 Ligand Binding Domain in Complex with Triamcinolone Acetonide and Shp Coregulator Fragment within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:31.9 occ:1.00 F12 A:1TA301 0.0 31.9 1.0 C11 A:1TA301 1.3 28.8 1.0 C13 A:1TA301 2.3 30.3 1.0 C05 A:1TA301 2.4 28.4 1.0 C10 A:1TA301 2.4 28.9 1.0 H131 A:1TA301 2.5 36.4 1.0 HE1 A:PHE92 2.6 40.1 1.0 H181 A:1TA301 2.7 37.4 1.0 H092 A:1TA301 2.8 32.2 1.0 C09 A:1TA301 2.9 26.8 1.0 H152 A:1TA301 2.9 35.5 1.0 C07 A:1TA301 3.0 26.0 1.0 C04 A:1TA301 3.0 25.0 1.0 C18 A:1TA301 3.0 31.1 1.0 C15 A:1TA301 3.0 29.5 1.0 H101 A:1TA301 3.2 34.8 1.0 HB3 A:LEU32 3.2 36.2 1.0 CE1 A:PHE92 3.3 33.3 1.0 C08 A:1TA301 3.3 24.0 1.0 H041 A:1TA301 3.4 30.0 1.0 HD1 A:PHE92 3.5 39.4 1.0 HD13 A:LEU32 3.5 36.9 1.0 O14 A:1TA301 3.5 29.4 1.0 C31 A:1TA301 3.6 29.8 1.0 C16 A:1TA301 3.6 29.6 1.0 C03 A:1TA301 3.7 26.6 1.0 C06 A:1TA301 3.7 28.2 1.0 HD22 A:LEU32 3.7 35.3 1.0 CD1 A:PHE92 3.7 32.8 1.0 H091 A:1TA301 3.8 32.2 1.0 H062 A:1TA301 3.8 33.9 1.0 H151 A:1TA301 3.9 35.5 1.0 C02 A:1TA301 4.0 31.2 1.0 H082 A:1TA301 4.0 28.9 1.0 H081 A:1TA301 4.0 28.9 1.0 CB A:LEU32 4.1 30.1 1.0 H141 A:1TA301 4.2 35.4 1.0 H061 A:1TA301 4.2 33.9 1.0 H311 A:1TA301 4.3 35.8 1.0 CZ A:PHE92 4.3 36.1 1.0 H031 A:1TA301 4.4 32.0 1.0 CD1 A:LEU32 4.4 30.6 1.0 H063 A:1TA301 4.4 33.9 1.0 HE1 A:MET115 4.4 56.0 1.0 HB2 A:LEU32 4.5 36.2 1.0 HZ A:PHE92 4.5 43.4 1.0 C19 A:1TA301 4.5 31.4 1.0 H171 A:1TA301 4.5 35.6 1.0 H253 A:1TA301 4.5 39.9 1.0 CD2 A:LEU32 4.6 29.4 1.0 CG A:LEU32 4.6 32.1 1.0 HD22 A:LEU77 4.6 39.7 1.0 C17 A:1TA301 4.7 29.6 1.0 H191 A:1TA301 4.7 37.8 1.0 HD12 A:LEU32 4.8 36.9 1.0 C21 A:1TA301 4.8 32.6 1.0 O A:LEU32 4.8 29.7 1.0 O22 A:1TA301 4.9 35.5 1.0 O01 A:1TA301 4.9 36.9 1.0

Fluorine binding site 2 out of 2 in the X-Ray Crystal Structure of the Ancestral Glucocorticoid Receptor 2 Ligand Binding Domain in Complex with Triamcinolone Acetonide and Shp Coregulator Fragment


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of X-Ray Crystal Structure of the Ancestral Glucocorticoid Receptor 2 Ligand Binding Domain in Complex with Triamcinolone Acetonide and Shp Coregulator Fragment within 5.0Å range: probe atom residue distance (Å) B Occ B:F301 b:30.5 occ:1.00 F12 B:1TA301 0.0 30.5 1.0 C11 B:1TA301 1.3 29.4 1.0 C13 B:1TA301 2.3 31.7 1.0 C05 B:1TA301 2.4 26.7 1.0 C10 B:1TA301 2.4 28.3 1.0 H131 B:1TA301 2.5 38.1 1.0 HE1 B:PHE92 2.5 35.9 1.0 H181 B:1TA301 2.7 40.5 1.0 H092 B:1TA301 2.8 30.2 1.0 H152 B:1TA301 2.9 40.1 1.0 C09 B:1TA301 2.9 25.1 1.0 C07 B:1TA301 3.0 25.3 1.0 C04 B:1TA301 3.0 24.4 1.0 C18 B:1TA301 3.0 33.7 1.0 C15 B:1TA301 3.0 33.3 1.0 H101 B:1TA301 3.2 34.0 1.0 HB3 B:LEU32 3.2 37.2 1.0 CE1 B:PHE92 3.2 29.9 1.0 C08 B:1TA301 3.3 21.5 1.0 H041 B:1TA301 3.4 29.4 1.0 HD1 B:PHE92 3.5 34.2 1.0 HD13 B:LEU32 3.5 37.3 1.0 O14 B:1TA301 3.5 31.7 1.0 C16 B:1TA301 3.6 30.9 1.0 C31 B:1TA301 3.6 30.4 1.0 C03 B:1TA301 3.6 29.2 1.0 C06 B:1TA301 3.7 25.4 1.0 HD22 B:LEU32 3.7 37.2 1.0 CD1 B:PHE92 3.7 28.4 1.0 H091 B:1TA301 3.8 30.2 1.0 H151 B:1TA301 3.9 40.1 1.0 H062 B:1TA301 3.9 30.6 1.0 C02 B:1TA301 4.0 32.2 1.0 H082 B:1TA301 4.0 25.8 1.0 H081 B:1TA301 4.0 25.8 1.0 H061 B:1TA301 4.1 30.6 1.0 CB B:LEU32 4.2 30.9 1.0 H141 B:1TA301 4.2 38.2 1.0 H031 B:1TA301 4.3 35.1 1.0 CZ B:PHE92 4.3 32.9 1.0 H311 B:1TA301 4.3 36.5 1.0 CD1 B:LEU32 4.4 31.1 1.0 HE1 B:MET115 4.4 58.9 1.0 HZ B:PHE92 4.4 39.6 1.0 H063 B:1TA301 4.5 30.6 1.0 H172 B:1TA301 4.5 40.6 1.0 C19 B:1TA301 4.5 36.4 1.0 HB2 B:LEU32 4.5 37.2 1.0 CD2 B:LEU32 4.6 30.9 1.0 H253 B:1TA301 4.6 49.1 1.0 HD22 B:LEU77 4.6 39.0 1.0 CG B:LEU32 4.6 32.0 1.0 C17 B:1TA301 4.7 33.8 1.0 H191 B:1TA301 4.7 43.8 1.0 C21 B:1TA301 4.8 39.0 1.0 HD12 B:LEU32 4.8 37.3 1.0 O B:LEU32 4.9 27.5 1.0 O22 B:1TA301 4.9 39.6 1.0 O01 B:1TA301 5.0 37.3 1.0

E.R.Weikum, C.D.Okafor, E.H.D'agostino, J.K.Colucci, E.A.Ortlund. Structural Analysis of the Glucocorticoid Receptor Ligand-Binding Domain in Complex with Triamcinolone Acetonide and A Fragment of the Atypical Coregulator, Small Heterodimer Partner. Mol. Pharmacol. V. 92 12 2017.
ISSN: ESSN 1521-0111
PubMed: 28396564
DOI: 10.1124/MOL.117.108506