Fluorine in PDB 6nwk: Structure of the Ancestral Glucocorticoid Receptor 2 Ligand Binding Domain in Complex with Dexamethasone and PGC1A Coregulator Fragment

The structure of Structure of the Ancestral Glucocorticoid Receptor 2 Ligand Binding Domain in Complex with Dexamethasone and PGC1A Coregulator Fragment, PDB code: 6nwk was solved by X.Liu, E.A.Ortlund, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	39.37 / 1.65
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	71.787, 96.407, 107.903, 90.00, 90.00, 90.00
R / Rfree (%)	18.6 / 21.2

The binding sites of Fluorine atom in the Structure of the Ancestral Glucocorticoid Receptor 2 Ligand Binding Domain in Complex with Dexamethasone and PGC1A Coregulator Fragment (pdb code 6nwk). 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 of the Ancestral Glucocorticoid Receptor 2 Ligand Binding Domain in Complex with Dexamethasone and PGC1A Coregulator Fragment, PDB code: 6nwk:

Fluorine binding site 1 out of 1 in the Structure of the Ancestral Glucocorticoid Receptor 2 Ligand Binding Domain in Complex with Dexamethasone and PGC1A Coregulator Fragment


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structure of the Ancestral Glucocorticoid Receptor 2 Ligand Binding Domain in Complex with Dexamethasone and PGC1A Coregulator Fragment within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:26.4 occ:1.00 F1 A:DEX301 0.0 26.4 1.0 C9 A:DEX301 1.4 25.0 1.0 C11 A:DEX301 2.3 26.5 1.0 C10 A:DEX301 2.3 25.4 1.0 C8 A:DEX301 2.4 27.2 1.0 H11 A:DEX301 2.4 31.8 1.0 H71 A:DEX301 2.5 31.0 1.0 H14 A:DEX301 2.5 35.0 1.0 H221 A:DEX301 2.7 35.2 1.0 HE1 A:PHE92 2.7 50.9 1.0 C5 A:DEX301 2.8 24.3 1.0 C7 A:DEX301 2.8 25.8 1.0 C1 A:DEX301 2.8 27.8 1.0 C14 A:DEX301 2.9 29.2 1.0 C12 A:DEX301 2.9 29.3 1.0 H1 A:DEX301 3.2 33.4 1.0 H8 A:DEX301 3.2 32.6 1.0 HB3 A:LEU32 3.2 44.8 1.0 HD13 A:LEU32 3.3 41.9 1.0 C6 A:DEX301 3.3 29.7 1.0 C4 A:DEX301 3.5 25.4 1.0 CE1 A:PHE92 3.5 42.4 1.0 C2 A:DEX301 3.5 29.0 1.0 C13 A:DEX301 3.5 26.6 1.0 O2 A:DEX301 3.6 28.4 1.0 H72 A:DEX301 3.7 31.0 1.0 C19 A:DEX301 3.7 26.2 1.0 C3 A:DEX301 3.8 48.0 1.0 H211 A:DEX301 3.8 35.2 1.0 H921 A:DEX301 3.9 31.5 1.0 HO2 A:DEX301 3.9 34.0 1.0 H61 A:DEX301 4.0 35.6 1.0 HD22 A:LEU32 4.0 47.4 1.0 HD1 A:PHE92 4.0 39.4 1.0 H62 A:DEX301 4.1 35.6 1.0 H931 A:DEX301 4.1 31.5 1.0 H4 A:DEX301 4.1 30.5 1.0 CB A:LEU32 4.1 37.3 1.0 CD1 A:PHE92 4.2 32.8 1.0 CD1 A:LEU32 4.2 34.9 1.0 H2 A:DEX301 4.3 34.8 1.0 C15 A:DEX301 4.3 28.4 1.0 H911 A:DEX301 4.4 31.5 1.0 HZ A:PHE92 4.4 50.2 1.0 CZ A:PHE92 4.4 41.8 1.0 H3 A:DEX301 4.4 37.4 1.0 H811 A:DEX301 4.4 37.8 1.0 HD22 A:LEU77 4.5 35.1 1.0 O3 A:DEX301 4.5 31.1 1.0 HE1 A:MET115 4.5 62.4 1.0 HB2 A:LEU32 4.5 44.8 1.0 H511 A:DEX301 4.5 34.1 1.0 HD12 A:LEU32 4.5 41.9 1.0 C18 A:DEX301 4.6 31.5 1.0 CG A:LEU32 4.6 44.4 1.0 SD A:MET115 4.6 44.2 1.0 C17 A:DEX301 4.7 26.5 1.0 O1 A:DEX301 4.7 42.7 1.0 CD2 A:LEU32 4.8 39.5 1.0 O A:LEU32 4.8 27.1 1.0 H521 A:DEX301 4.8 34.1 1.0 HD11 A:LEU32 4.9 41.9 1.0 CE A:MET115 5.0 52.0 1.0

X.Liu, Y.Wang, E.A.Ortlund. First High-Resolution Crystal Structures of the Glucocorticoid Receptor Ligand-Binding Domain-Peroxisome Proliferator-Activatedgammacoactivator 1-Alphacomplex with Endogenous and Synthetic Glucocorticoids. Mol.Pharmacol. V. 96 408 2019.
ISSN: ESSN 1521-0111
PubMed: 31391291
DOI: 10.1124/MOL.119.116806