Fluorine in PDB 3wff: Mineralocorticoid Receptor Ligand-Binding Domain with Compuond 2B

The structure of Mineralocorticoid Receptor Ligand-Binding Domain with Compuond 2B, PDB code: 3wff 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)	33.86 / 2.05
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	51.866, 51.866, 206.153, 90.00, 90.00, 120.00
R / Rfree (%)	18.6 / 21.6

The binding sites of Fluorine atom in the Mineralocorticoid Receptor Ligand-Binding Domain with Compuond 2B (pdb code 3wff). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Mineralocorticoid Receptor Ligand-Binding Domain with Compuond 2B, PDB code: 3wff:
Jump to Fluorine binding site number: 1; 2;

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


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 2B within 5.0Å range: probe atom residue distance (Å) B Occ A:F1001 b:29.8 occ:1.00 F24 A:WFF1001 0.0 29.8 1.0 C11 A:WFF1001 1.3 27.9 1.0 C6 A:WFF1001 2.3 29.9 1.0 C4 A:WFF1001 2.4 27.5 1.0 CB A:MET852 3.1 32.6 1.0 CG A:MET852 3.5 36.3 1.0 O A:LEU848 3.5 30.1 1.0 C12 A:WFF1001 3.6 29.7 1.0 C2 A:WFF1001 3.6 27.0 1.0 CA A:CYS849 3.7 28.0 1.0 CD2 A:LEU938 3.9 29.6 1.0 C A:LEU848 4.0 27.8 1.0 N A:CYS849 4.1 29.1 1.0 C8 A:WFF1001 4.1 28.2 1.0 SD A:MET852 4.1 45.0 1.0 CD1 A:LEU938 4.2 30.5 1.0 SG A:CYS849 4.3 30.6 1.0 CD2 A:LEU814 4.4 27.9 1.0 CD1 A:LEU827 4.4 31.4 1.0 CA A:MET852 4.5 29.5 1.0 CB A:CYS849 4.5 29.4 1.0 CG A:LEU938 4.6 29.0 1.0 F25 A:WFF1001 4.6 33.5 1.0 O A:CYS849 4.6 28.4 1.0 C A:CYS849 4.6 29.0 1.0 N A:MET852 4.7 29.1 1.0

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


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Mineralocorticoid Receptor Ligand-Binding Domain with Compuond 2B within 5.0Å range: probe atom residue distance (Å) B Occ A:F1001 b:33.5 occ:1.00 F25 A:WFF1001 0.0 33.5 1.0 C12 A:WFF1001 1.3 29.7 1.0 C6 A:WFF1001 2.3 29.9 1.0 C8 A:WFF1001 2.3 28.2 1.0 C13 A:WFF1001 2.7 27.8 1.0 CE A:MET845 2.8 36.2 1.0 C14 A:WFF1001 3.0 28.2 1.0 C7 A:WFF1001 3.2 26.7 1.0 C1 A:WFF1001 3.3 27.0 1.0 CE1 A:PHE829 3.5 27.4 1.0 CD1 A:LEU769 3.5 33.9 1.0 C11 A:WFF1001 3.6 27.9 1.0 C2 A:WFF1001 3.6 27.0 1.0 CZ A:PHE829 3.7 26.4 1.0 C15 A:WFF1001 3.9 29.1 1.0 C5 A:WFF1001 3.9 26.0 1.0 SD A:MET845 3.9 37.9 1.0 C4 A:WFF1001 4.1 27.5 1.0 CD2 A:LEU769 4.2 34.2 1.0 C3 A:WFF1001 4.2 27.5 1.0 C17 A:WFF1001 4.3 29.2 1.0 CG A:LEU769 4.4 31.6 1.0 O20 A:WFF1001 4.5 30.7 1.0 O23 A:WFF1001 4.6 29.9 1.0 CD1 A:PHE829 4.6 27.8 1.0 F24 A:WFF1001 4.6 29.8 1.0 C9 A:WFF1001 4.7 27.1 1.0 CB A:LEU769 4.8 29.8 1.0 C10 A:WFF1001 4.8 25.9 1.0 CD2 A:LEU938 4.9 29.6 1.0 CE2 A:PHE829 5.0 26.4 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