Fluorine in PDB 5l7g: Mcr in Complex with Ligand

The structure of Mcr in Complex with Ligand, PDB code: 5l7g was solved by K.Edman, A.Aagaard, S.Backstrom, Y.Xue, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	41.32 / 2.01
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	48.635, 77.704, 78.314, 90.00, 90.00, 90.00
R / Rfree (%)	20.7 / 24.3

The binding sites of Fluorine atom in the Mcr in Complex with Ligand (pdb code 5l7g). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Mcr in Complex with Ligand, PDB code: 5l7g:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Mcr in Complex with Ligand


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Mcr in Complex with Ligand within 5.0Å range: probe atom residue distance (Å) B Occ A:F1102 b:60.0 occ:1.00 F13 A:6QE1102 0.0 60.0 1.0 C12 A:6QE1102 1.3 56.7 1.0 C14 A:6QE1102 2.3 54.4 1.0 C11 A:6QE1102 2.4 54.1 1.0 F15 A:6QE1102 2.6 54.5 1.0 CB A:MET852 3.3 39.0 1.0 O A:LEU848 3.5 30.5 1.0 CA A:CYS849 3.5 30.5 1.0 C10 A:6QE1102 3.6 51.0 1.0 C8 A:6QE1102 3.6 50.9 1.0 CG A:MET852 3.8 44.8 1.0 N A:CYS849 3.8 30.0 1.0 C A:LEU848 3.8 32.4 1.0 C9 A:6QE1102 4.1 50.8 1.0 SG A:CYS849 4.1 34.5 1.0 CD1 A:LEU827 4.1 26.6 1.0 CD2 A:LEU938 4.2 30.1 1.0 SD A:MET852 4.3 51.2 1.0 CD2 A:LEU814 4.3 30.2 1.0 CB A:CYS849 4.4 30.6 1.0 O A:CYS849 4.5 33.2 1.0 C A:CYS849 4.5 34.4 1.0 CA A:MET852 4.6 35.6 1.0 CB A:LEU848 4.8 29.9 1.0 N A:MET852 4.8 34.0 1.0 O7 A:6QE1102 4.8 48.1 1.0 CZ A:PHE829 4.9 25.7 1.0 CA A:LEU848 4.9 29.8 1.0 CE A:MET845 5.0 45.6 1.0

Fluorine binding site 2 out of 2 in the Mcr in Complex with Ligand


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Mcr in Complex with Ligand within 5.0Å range: probe atom residue distance (Å) B Occ A:F1102 b:54.5 occ:1.00 F15 A:6QE1102 0.0 54.5 1.0 C14 A:6QE1102 1.4 54.4 1.0 C12 A:6QE1102 2.3 56.7 1.0 C8 A:6QE1102 2.4 50.9 1.0 F13 A:6QE1102 2.6 60.0 1.0 O7 A:6QE1102 2.9 48.1 1.0 SD A:MET852 3.0 51.2 1.0 C6 A:6QE1102 3.3 40.4 1.0 CD1 A:LEU938 3.4 30.4 1.0 C11 A:6QE1102 3.6 54.1 1.0 C9 A:6QE1102 3.7 50.8 1.0 CD2 A:LEU938 3.7 30.1 1.0 CD2 A:LEU814 3.7 30.2 1.0 CB A:SER811 3.8 26.8 1.0 CG A:MET852 3.8 44.8 1.0 CB A:MET852 3.9 39.0 1.0 C10 A:6QE1102 4.1 51.0 1.0 CG A:LEU938 4.2 29.4 1.0 CA A:SER811 4.4 22.9 1.0 CE A:MET852 4.5 48.0 1.0 C5 A:6QE1102 4.6 33.7 1.0 OG A:SER811 5.0 40.2 1.0

A.Nordqvist, G.O'mahony, M.Friden-Saxin, M.Fredenwall, A.Hogner, K.L.Granberg, A.Aagaard, S.Backstrom, A.Gunnarsson, T.Kaminski, Y.Xue, A.Dellsen, E.Hansson, P.Hansson, I.Ivarsson, U.Karlsson, K.Bamberg, M.Hermansson, J.Georgsson, B.Lindmark, K.Edman. Structure-Based Drug Design of Mineralocorticoid Receptor Antagonists to Explore Oxosteroid Receptor Selectivity. Chemmedchem V. 12 50 2017.
ISSN: ESSN 1860-7187
PubMed: 27897427
DOI: 10.1002/CMDC.201600529