Fluorine in PDB 6ggg: Mineralocorticoid Receptor in Complex with (S)-13

The structure of Mineralocorticoid Receptor in Complex with (S)-13, PDB code: 6ggg was solved by K.Edman, A.Aagaard, S.Tangefjord, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	64.23 / 1.71
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	75.729, 75.729, 121.238, 90.00, 90.00, 90.00
R / Rfree (%)	18 / 19.2

The structure of Mineralocorticoid Receptor in Complex with (S)-13 also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Fluorine atom in the Mineralocorticoid Receptor in Complex with (S)-13 (pdb code 6ggg). 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 Mineralocorticoid Receptor in Complex with (S)-13, PDB code: 6ggg:

Fluorine binding site 1 out of 1 in the Mineralocorticoid Receptor in Complex with (S)-13


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Mineralocorticoid Receptor in Complex with (S)-13 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1102 b:31.6 occ:1.00 F11 A:EYN1102 0.0 31.6 1.0 C10 A:EYN1102 1.4 30.2 1.0 C9 A:EYN1102 2.3 28.4 1.0 C5 A:EYN1102 2.4 28.9 1.0 C4 A:EYN1102 2.8 32.8 1.0 C8 A:EYN1102 3.6 27.1 1.0 C1 A:EYN1102 3.6 40.5 1.0 CB A:MET852 3.6 30.4 1.0 C6 A:EYN1102 3.6 27.4 1.0 O A:LEU848 3.8 31.0 1.0 C2 A:EYN1102 3.8 39.7 1.0 CA A:CYS849 3.8 31.8 1.0 CD1 A:LEU827 3.9 34.9 1.0 CG A:MET852 4.0 33.7 1.0 C A:LEU848 4.0 32.8 1.0 N A:CYS849 4.0 31.6 1.0 SG A:CYS849 4.1 37.0 1.0 C7 A:EYN1102 4.1 26.6 1.0 CD2 A:LEU938 4.2 29.1 1.0 CZ A:PHE829 4.3 30.8 1.0 CB A:CYS849 4.6 33.0 1.0 CD2 A:LEU814 4.7 28.0 1.0 O12 A:EYN1102 4.7 26.8 1.0 CE1 A:PHE829 4.7 31.1 1.0 C3 A:EYN1102 4.7 39.9 1.0 CB A:LEU848 4.7 31.4 1.0 SD A:MET852 4.8 37.2 1.0 C A:CYS849 4.9 33.9 1.0 O A:CYS849 4.9 32.2 1.0

K.L.Granberg, Z.Q.Yuan, B.Lindmark, K.Edman, J.Kajanus, A.Hogner, M.Malmgren, G.O'mahony, A.Nordqvist, J.Lindberg, S.Tangefjord, M.Kossenjans, C.Lofberg, J.Branalt, D.Liu, N.Selmi, G.Nikitidis, P.Nordberg, A.Hayen, A.Aagaard, E.Hansson, M.Hermansson, I.Ivarsson, R.Jansson-Lofmark, U.Karlsson, U.Johansson, L.William-Olsson, J.Hartleib-Geschwindner, K.Bamberg. Identification of Mineralocorticoid Receptor Modulators with Low Impact on Electrolyte Homeostasis But Maintained Organ Protection. J.Med.Chem. V. 62 1385 2019.
ISSN: ISSN 0022-2623
PubMed: 30596500
DOI: 10.1021/ACS.JMEDCHEM.8B01523