Bromine 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:

Fluorine

(F)

2 atoms

The binding sites of Bromine atom in the Glucocorticoid Receptor in Complex with Compound 31 (pdb code 6el7). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total only one binding site of Bromine was determined in the Glucocorticoid Receptor in Complex with Compound 31, PDB code: 6el7:

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


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Glucocorticoid Receptor in Complex with Compound 31 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br802 b:84.5 occ:1.00 BR2 A:B9T802 0.0 84.5 1.0 C21 A:B9T802 1.9 62.2 1.0 C20 A:B9T802 2.8 53.6 1.0 C16 A:B9T802 2.9 49.3 1.0 O15 A:B9T802 3.0 45.7 1.0 SD A:MET601 3.4 47.6 1.0 CB A:MET604 4.0 37.7 1.0 SD A:MET646 4.0 60.7 1.0 C19 A:B9T802 4.1 50.0 1.0 C17 A:B9T802 4.2 46.9 1.0 N A:ALA605 4.2 31.7 1.0 C4 A:B9T802 4.4 44.7 1.0 C11 A:B9T802 4.4 47.4 1.0 C A:MET604 4.4 36.6 1.0 CA A:ALA605 4.4 32.5 1.0 CE A:MET601 4.5 44.0 1.0 CE A:MET604 4.6 46.6 1.0 C18 A:B9T802 4.7 46.0 1.0 CB A:ALA605 4.7 33.8 1.0 O A:MET604 4.8 36.0 1.0 C6 A:B9T802 4.8 45.2 1.0 CA A:MET604 4.8 34.8 1.0 CG A:MET646 4.9 53.5 1.0 CE1 A:PHE623 4.9 41.8 1.0 O A:MET601 4.9 39.0 1.0 CD1 A:LEU732 4.9 39.0 1.0 SD A:MET604 5.0 50.8 1.0 CD2 A:LEU608 5.0 42.7 1.0 C2 A:B9T802 5.0 42.6 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