Fluorine in PDB 4pf3: Mineralocorticoid Receptor Ligand-Binding Domain with Compuond 37A

The structure of Mineralocorticoid Receptor Ligand-Binding Domain with Compuond 37A, PDB code: 4pf3 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)	40.00 / 1.10
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	58.050, 66.365, 74.908, 90.00, 90.00, 90.00
R / Rfree (%)	15.4 / 17.7

The binding sites of Fluorine atom in the Mineralocorticoid Receptor Ligand-Binding Domain with Compuond 37A (pdb code 4pf3). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Mineralocorticoid Receptor Ligand-Binding Domain with Compuond 37A, PDB code: 4pf3:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Mineralocorticoid Receptor Ligand-Binding Domain with Compuond 37A


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 37A within 5.0Å range: probe atom residue distance (Å) B Occ A:F1001 b:17.2 occ:1.00 F3 A:HFN1001 0.0 17.2 1.0 C20 A:HFN1001 1.4 14.1 1.0 F2 A:HFN1001 2.2 17.5 1.0 C21 A:HFN1001 2.3 15.3 1.0 C19 A:HFN1001 2.4 13.4 1.0 N1 A:HFN1001 2.8 11.5 1.0 CD1 A:PHE829 3.1 12.2 1.0 CE1 A:PHE829 3.1 12.8 1.0 C2 A:HFN1001 3.2 10.5 1.0 C12 A:HFN1001 3.4 10.5 1.0 O3 A:HFN1001 3.6 15.0 1.0 N2 A:HFN1001 3.6 12.3 1.0 C13 A:HFN1001 3.7 11.5 1.0 CD2 A:LEU769 3.9 18.2 1.0 C1 A:HFN1001 4.1 10.8 1.0 C17 A:HFN1001 4.2 11.3 1.0 C3 A:HFN1001 4.3 11.7 1.0 CD2 A:LEU814 4.4 12.4 1.0 CG A:PHE829 4.4 12.4 1.0 CZ A:PHE829 4.5 13.0 1.0 C14 A:HFN1001 4.6 13.1 1.0 CD2 A:LEU772 4.7 14.3 1.0 CB A:LEU769 4.7 13.6 1.0 CG A:LEU769 4.8 14.3 1.0 O A:LEU769 4.9 11.0 1.0 C16 A:HFN1001 5.0 12.1 1.0 CB A:PHE829 5.0 12.7 1.0

Fluorine binding site 2 out of 3 in the Mineralocorticoid Receptor Ligand-Binding Domain with Compuond 37A


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 37A within 5.0Å range: probe atom residue distance (Å) B Occ A:F1001 b:17.5 occ:1.00 F2 A:HFN1001 0.0 17.5 1.0 C20 A:HFN1001 1.3 14.1 1.0 F3 A:HFN1001 2.2 17.2 1.0 C21 A:HFN1001 2.3 15.3 1.0 C19 A:HFN1001 2.4 13.4 1.0 O3 A:HFN1001 2.8 15.0 1.0 O A:HOH1181 3.4 13.0 1.0 NH2 A:ARG817 3.6 13.8 1.0 N1 A:HFN1001 3.6 11.5 1.0 CD1 A:PHE829 3.8 12.2 1.0 OE1 A:GLN776 3.8 14.7 1.0 CB A:LEU814 3.9 10.8 1.0 CD2 A:LEU814 4.0 12.4 1.0 O A:LEU810 4.1 10.4 1.0 CE1 A:PHE829 4.2 12.8 1.0 CG A:LEU814 4.3 11.0 1.0 N2 A:HFN1001 4.4 12.3 1.0 CD1 A:LEU814 4.4 13.7 1.0 C2 A:HFN1001 4.5 10.5 1.0 CD2 A:LEU772 4.6 14.3 1.0 C A:LEU810 4.7 9.4 1.0 CB A:LEU810 4.7 10.4 1.0 C12 A:HFN1001 4.7 10.5 1.0 CZ A:ARG817 4.9 12.9 1.0 CD A:GLN776 4.9 12.9 1.0 CG A:PHE829 4.9 12.4 1.0 C17 A:HFN1001 4.9 11.3 1.0 CA A:LEU814 4.9 10.8 1.0

Fluorine binding site 3 out of 3 in the Mineralocorticoid Receptor Ligand-Binding Domain with Compuond 37A


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Mineralocorticoid Receptor Ligand-Binding Domain with Compuond 37A within 5.0Å range: probe atom residue distance (Å) B Occ A:F1001 b:15.3 occ:1.00 F1 A:HFN1001 0.0 15.3 1.0 C15 A:HFN1001 1.3 12.5 1.0 C14 A:HFN1001 2.3 13.1 1.0 C16 A:HFN1001 2.3 12.1 1.0 CB A:MET852 3.1 13.8 1.0 CG A:MET852 3.5 14.1 1.0 CA A:CYS849 3.6 12.8 1.0 C13 A:HFN1001 3.6 11.5 1.0 C17 A:HFN1001 3.6 11.3 1.0 O A:LEU848 3.9 12.9 1.0 SG A:CYS849 4.0 15.2 1.0 C12 A:HFN1001 4.1 10.5 1.0 N A:CYS849 4.1 12.5 1.0 C A:LEU848 4.2 12.2 1.0 CB A:CYS849 4.2 14.5 1.0 CD2 A:LEU814 4.2 12.4 1.0 CD2 A:LEU938 4.3 11.9 1.0 SD A:MET852 4.3 17.9 1.0 CD1 A:LEU827 4.4 19.8 1.0 CZ A:PHE829 4.5 13.0 1.0 O A:CYS849 4.5 13.4 1.0 C A:CYS849 4.5 12.8 1.0 CA A:MET852 4.6 13.6 1.0 CE1 A:PHE829 4.7 12.8 1.0 N A:MET852 4.8 13.2 1.0

T.Hasui, N.Ohyabu, T.Ohra, K.Fuji, T.Sugimoto, J.Fujimoto, K.Asano, M.Oosawa, S.Shiotani, N.Nishigaki, K.Kusumoto, H.Matsui, A.Mizukami, N.Habuka, S.Sogabe, S.Endo, M.Ono, C.S.Siedem, T.P.Tang, C.Gauthier, L.A.De Meese, S.A.Boyd, S.Fukumoto. Discovery of 6-[5-(4-Fluorophenyl) -3-Methyl-Pyrazol-4-Yl]-Benzoxazin-3-One Derivatives As Novel Selective Nonsteroidal Mineralocorticoid Receptor Antagonists Bioorg.Med.Chem. V. 22 5428 2014.
ISSN: ESSN 1464-3391
PubMed: 25187277
DOI: 10.1016/J.BMC.2014.07.038