Fluorine in PDB 6el7: Glucocorticoid Receptor in Complex with Compound 31

The structure of Glucocorticoid Receptor in Complex with Compound 31, PDB code: 6el7 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)	59.93 / 2.18
Space group	P 32 2 1
Cell size a, b, c (Å), α, β, γ (°)	83.850, 83.850, 106.120, 90.00, 90.00, 120.00
R / Rfree (%)	19.2 / 22.5

The structure of Glucocorticoid Receptor in Complex with Compound 31 also contains other interesting chemical elements:

Bromine

(Br)

1 atom

The binding sites of Fluorine atom in the Glucocorticoid Receptor in Complex with Compound 31 (pdb code 6el7). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Glucocorticoid Receptor in Complex with Compound 31, PDB code: 6el7:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Glucocorticoid Receptor in Complex with Compound 31


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 31 within 5.0Å range: probe atom residue distance (Å) B Occ A:F802 b:43.4 occ:1.00 F30 A:B9T802 0.0 43.4 1.0 C28 A:B9T802 1.4 43.6 1.0 F31 A:B9T802 2.2 43.6 1.0 C29 A:B9T802 2.3 42.0 1.0 C26 A:B9T802 2.4 45.1 1.0 N25 A:B9T802 2.7 42.6 1.0 OD1 A:ASN564 3.3 34.0 1.0 ND2 A:ASN564 3.3 32.8 1.0 CZ A:PHE749 3.4 33.6 1.0 O27 A:B9T802 3.6 48.5 1.0 CG A:ASN564 3.7 39.1 1.0 CG2 A:THR739 3.9 48.6 1.0 CE2 A:PHE749 3.9 35.4 1.0 CG2 A:ILE747 3.9 42.5 1.0 C2 A:B9T802 4.2 42.6 1.0 CE1 A:PHE749 4.2 34.6 1.0 C7 A:B9T802 4.3 43.1 1.0 CB A:THR739 4.4 48.9 1.0 N8 A:B9T802 4.7 47.3 1.0 C6 A:B9T802 4.7 45.2 1.0 CB A:MET560 4.7 39.8 1.0 O A:MET560 4.8 35.5 1.0 C4 A:B9T802 4.9 44.7 1.0 C1 A:B9T802 4.9 43.2 1.0 OG1 A:THR739 4.9 48.6 1.0

Fluorine binding site 2 out of 2 in the Glucocorticoid Receptor in Complex with Compound 31


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Glucocorticoid Receptor in Complex with Compound 31 within 5.0Å range: probe atom residue distance (Å) B Occ A:F802 b:43.6 occ:1.00 F31 A:B9T802 0.0 43.6 1.0 C28 A:B9T802 1.4 43.6 1.0 F30 A:B9T802 2.2 43.4 1.0 C29 A:B9T802 2.3 42.0 1.0 C26 A:B9T802 2.3 45.1 1.0 O27 A:B9T802 2.8 48.5 1.0 CB A:THR739 3.4 48.9 1.0 CA A:CYS736 3.4 41.5 1.0 N25 A:B9T802 3.4 42.6 1.0 OG1 A:THR739 3.5 48.6 1.0 CG2 A:THR739 3.6 48.6 1.0 CD1 A:TYR735 3.7 54.8 1.0 N A:CYS736 4.0 44.4 1.0 CB A:CYS736 4.0 41.2 1.0 O A:TYR735 4.1 48.2 1.0 CE1 A:TYR735 4.1 57.2 1.0 CZ A:PHE749 4.2 33.6 1.0 C A:TYR735 4.3 49.2 1.0 O A:CYS736 4.3 39.0 1.0 C A:CYS736 4.4 41.1 1.0 NE2 A:GLN642 4.4 49.3 1.0 SG A:CYS736 4.5 44.9 1.0 C2 A:B9T802 4.7 42.6 1.0 CA A:THR739 4.8 41.7 1.0 CE2 A:PHE749 4.9 35.4 1.0 CG A:TYR735 4.9 54.0 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