Fluorine in PDB 3wfg: Mineralocorticoid Receptor Ligand-Binding Domain with Compuond 2E

The structure of Mineralocorticoid Receptor Ligand-Binding Domain with Compuond 2E, PDB code: 3wfg was solved by S.Sogabe, N.Habuka, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	46.14 / 1.40
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	58.403, 66.813, 75.252, 90.00, 90.00, 90.00
R / Rfree (%)	16.4 / 17.9

The binding sites of Fluorine atom in the Mineralocorticoid Receptor Ligand-Binding Domain with Compuond 2E (pdb code 3wfg). 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 Ligand-Binding Domain with Compuond 2E, PDB code: 3wfg:

Fluorine binding site 1 out of 1 in the Mineralocorticoid Receptor Ligand-Binding Domain with Compuond 2E


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Mineralocorticoid Receptor Ligand-Binding Domain with Compuond 2E within 5.0Å range: probe atom residue distance (Å) B Occ A:F1001 b:14.0 occ:1.00 F25 A:WFG1001 0.0 14.0 1.0 C12 A:WFG1001 1.4 11.6 1.0 C5 A:WFG1001 2.3 11.4 1.0 C6 A:WFG1001 2.4 10.7 1.0 CB A:MET852 3.0 17.3 1.0 CA A:CYS849 3.4 13.5 1.0 O A:LEU848 3.5 12.4 1.0 CG A:MET852 3.5 18.6 1.0 C2 A:WFG1001 3.6 10.8 1.0 C3 A:WFG1001 3.6 10.1 1.0 C A:LEU848 3.8 12.8 1.0 N A:CYS849 3.8 13.2 1.0 CD2 A:LEU938 3.9 10.3 1.0 C8 A:WFG1001 4.1 10.1 1.0 SG A:CYS849 4.2 13.8 1.0 CB A:CYS849 4.3 13.5 1.0 SD A:MET852 4.3 22.3 1.0 C A:CYS849 4.4 14.0 1.0 O A:CYS849 4.4 14.3 1.0 CA A:MET852 4.4 15.7 1.0 N A:MET852 4.5 14.9 1.0 CD2 A:LEU814 4.6 10.6 1.0 CD1 A:LEU827 4.6 15.6 1.0 CD1 A:LEU938 4.6 10.3 1.0 CB A:LEU848 4.8 13.0 1.0 CG A:LEU938 4.9 9.9 1.0 CA A:LEU848 4.9 13.0 1.0

T.Hasui, T.Ohra, N.Ohyabu, K.Asano, H.Matsui, A.Mizukami, N.Habuka, S.Sogabe, S.Endo, C.S.Siedem, T.P.Tang, C.Gauthier, L.A.De Meese, S.A.Boyd, S.Fukumoto. Design, Synthesis, and Structure-Activity Relationships of Dihydrofuran-2-One and Dihydropyrrol-2-One Derivatives As Novel Benzoxazin-3-One-Based Minera-Locorticoid Receptor Antagonists Bioorg.Med.Chem. 2013.
ISSN: ESSN 1464-3391
DOI: 10.1016/J.BMC.2013.07.043