Fluorine in PDB 6el6: Glucocorticoid Receptor in Complex with Compound 4

The structure of Glucocorticoid Receptor in Complex with Compound 4, PDB code: 6el6 was solved by K.Edman, L.Wissler, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	43.10 / 2.40
Space group	P 32 2 1
Cell size a, b, c (Å), α, β, γ (°)	84.955, 84.955, 106.374, 90.00, 90.00, 120.00
R / Rfree (%)	25 / 28.3

The binding sites of Fluorine atom in the Glucocorticoid Receptor in Complex with Compound 4 (pdb code 6el6). 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 Glucocorticoid Receptor in Complex with Compound 4, PDB code: 6el6:

Fluorine binding site 1 out of 1 in the Glucocorticoid Receptor in Complex with Compound 4


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Glucocorticoid Receptor in Complex with Compound 4 within 5.0Å range: probe atom residue distance (Å) B Occ A:F802 b:29.8 occ:1.00 F30 A:B9Q802 0.0 29.8 1.0 C27 A:B9Q802 1.3 26.2 1.0 C28 A:B9Q802 2.3 24.0 1.0 C26 A:B9Q802 2.4 26.8 1.0 CZ A:ARG611 3.3 57.8 1.0 NE A:ARG611 3.3 52.6 1.0 C A:ALA607 3.3 25.2 1.0 O A:ALA607 3.4 27.0 1.0 N A:LEU608 3.4 21.5 1.0 NH1 A:ARG611 3.5 40.1 1.0 CA A:LEU608 3.6 21.5 1.0 C29 A:B9Q802 3.6 25.3 1.0 C25 A:B9Q802 3.6 26.4 1.0 CB A:ALA607 3.8 19.9 1.0 NH2 A:ARG611 3.8 42.1 1.0 CD A:ARG611 3.9 46.5 1.0 O A:HOH932 3.9 44.1 1.0 C24 A:B9Q802 4.1 26.9 1.0 CB A:ARG611 4.1 30.6 1.0 CA A:ALA607 4.2 20.2 1.0 O A:HOH953 4.3 23.2 1.0 CB A:LEU608 4.3 20.8 1.0 O A:HOH954 4.5 32.9 1.0 CG A:ARG611 4.6 39.1 1.0 C A:LEU608 4.8 28.6 1.0 CD1 A:LEU608 4.9 24.4 1.0 O A:MET604 5.0 31.1 1.0

L.Ripa, K.Edman, M.Dearman, G.Edenro, R.Hendrickx, V.Ullah, H.F.Chang, M.Lepisto, D.Chapman, S.Geschwindner, L.Wissler, P.Svanberg, K.Lawitz, J.Malmberg, A.Nikitidis, R.I.Olsson, J.Bird, A.Llinas, T.Hegelund-Myrback, M.Berger, P.Thorne, R.Harrison, C.Kohler, T.Drmota. Discovery of A Novel Oral Glucocorticoid Receptor Modulator (AZD9567) with Improved Side Effect Profile. J. Med. Chem. V. 61 1785 2018.
ISSN: ISSN 1520-4804
PubMed: 29424542
DOI: 10.1021/ACS.JMEDCHEM.7B01690