Fluorine in PDB 5hcv: Identification of Spirooxindole and Dibenzoxazepine Motifs As Potent Mineralocorticoid Receptor Antagonists

The structure of Identification of Spirooxindole and Dibenzoxazepine Motifs As Potent Mineralocorticoid Receptor Antagonists, PDB code: 5hcv was solved by G.Chen, B.M.Mckeever, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	44.41 / 2.50
Space group	P 31
Cell size a, b, c (Å), α, β, γ (°)	121.501, 121.501, 44.406, 90.00, 90.00, 120.00
R / Rfree (%)	17 / 25.6

The structure of Identification of Spirooxindole and Dibenzoxazepine Motifs As Potent Mineralocorticoid Receptor Antagonists also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Fluorine atom in the Identification of Spirooxindole and Dibenzoxazepine Motifs As Potent Mineralocorticoid Receptor Antagonists (pdb code 5hcv). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Identification of Spirooxindole and Dibenzoxazepine Motifs As Potent Mineralocorticoid Receptor Antagonists, PDB code: 5hcv:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Identification of Spirooxindole and Dibenzoxazepine Motifs As Potent Mineralocorticoid Receptor Antagonists


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Identification of Spirooxindole and Dibenzoxazepine Motifs As Potent Mineralocorticoid Receptor Antagonists within 5.0Å range: probe atom residue distance (Å) B Occ A:F1001 b:37.4 occ:1.00 F A:60R1001 0.0 37.4 1.0 C12 A:60R1001 1.3 33.8 1.0 C13 A:60R1001 2.3 32.7 1.0 C11 A:60R1001 2.3 33.1 1.0 NH2 A:ARG817 3.4 29.6 1.0 O A:HOH1114 3.4 41.3 1.0 C14 A:60R1001 3.6 32.9 1.0 C10 A:60R1001 3.6 34.3 1.0 CG A:GLN776 3.6 41.7 1.0 CG A:LEU772 3.8 35.1 1.0 CD2 A:LEU772 3.8 32.1 1.0 C9 A:60R1001 4.1 33.2 1.0 CD A:GLN776 4.3 51.2 1.0 O A:PHE829 4.3 51.9 1.0 CB A:GLN776 4.4 40.7 1.0 OE1 A:GLN776 4.5 54.5 1.0 CD1 A:PHE829 4.5 42.7 1.0 CZ A:ARG817 4.5 34.3 1.0 O3 A:60R1001 4.6 37.1 1.0 O A:SER810 4.7 42.9 1.0 O A:LEU772 4.7 32.4 1.0 CD1 A:LEU772 4.7 33.6 1.0 CB A:LEU772 4.7 38.3 1.0 C A:LEU772 4.8 36.3 1.0 N A:ALA773 4.9 36.0 1.0 CB A:SER810 4.9 33.3 1.0 CA A:ALA773 4.9 36.2 1.0 NH1 A:ARG817 4.9 33.8 1.0 O A:HOH1121 5.0 42.4 1.0

Fluorine binding site 2 out of 3 in the Identification of Spirooxindole and Dibenzoxazepine Motifs As Potent Mineralocorticoid Receptor Antagonists


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Identification of Spirooxindole and Dibenzoxazepine Motifs As Potent Mineralocorticoid Receptor Antagonists within 5.0Å range: probe atom residue distance (Å) B Occ B:F1001 b:34.6 occ:1.00 F B:60R1001 0.0 34.6 1.0 C12 B:60R1001 1.3 34.0 1.0 C13 B:60R1001 2.3 32.3 1.0 C11 B:60R1001 2.4 31.2 1.0 NH2 B:ARG817 3.3 26.5 1.0 O B:HOH1108 3.5 42.4 1.0 CG B:GLN776 3.5 41.2 1.0 C14 B:60R1001 3.6 30.4 1.0 C10 B:60R1001 3.6 30.4 1.0 CG B:LEU772 3.7 34.7 1.0 CD2 B:LEU772 3.7 34.1 1.0 C9 B:60R1001 4.1 29.8 1.0 O B:PHE829 4.2 39.9 1.0 OE1 B:GLN776 4.3 49.1 1.0 CB B:GLN776 4.3 36.8 1.0 CZ B:ARG817 4.4 28.5 1.0 CD1 B:PHE829 4.4 32.2 1.0 CD1 B:LEU772 4.4 31.4 1.0 CD B:GLN776 4.4 46.9 1.0 NH1 B:ARG817 4.6 25.5 1.0 O3 B:60R1001 4.7 32.4 1.0 O B:LEU772 4.8 43.5 1.0 C B:LEU772 4.8 37.6 1.0 CB B:LEU772 4.8 34.6 1.0 CA B:ALA773 4.9 32.0 1.0 N B:ALA773 4.9 32.7 1.0 C B:PHE829 5.0 40.2 1.0 CB B:SER810 5.0 29.4 1.0

Fluorine binding site 3 out of 3 in the Identification of Spirooxindole and Dibenzoxazepine Motifs As Potent Mineralocorticoid Receptor Antagonists


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Identification of Spirooxindole and Dibenzoxazepine Motifs As Potent Mineralocorticoid Receptor Antagonists within 5.0Å range: probe atom residue distance (Å) B Occ C:F1001 b:42.1 occ:1.00 F C:60R1001 0.0 42.1 1.0 C12 C:60R1001 1.4 38.2 1.0 C13 C:60R1001 2.4 37.3 1.0 C11 C:60R1001 2.4 35.2 1.0 NH2 C:ARG817 3.4 37.4 1.0 C14 C:60R1001 3.6 35.2 1.0 C10 C:60R1001 3.6 35.2 1.0 CD2 C:LEU772 3.6 41.1 1.0 CG C:GLN776 3.7 40.4 1.0 CG C:LEU772 3.7 42.8 1.0 O C:HOH1113 3.8 46.4 1.0 O C:PHE829 4.1 52.9 1.0 C9 C:60R1001 4.1 34.5 1.0 CD C:GLN776 4.3 44.7 1.0 NE2 C:GLN776 4.3 43.6 1.0 CB C:GLN776 4.4 37.4 1.0 O C:HOH1140 4.4 60.7 1.0 CZ C:ARG817 4.4 38.0 1.0 CD1 C:PHE829 4.4 49.1 1.0 CD1 C:LEU772 4.4 45.7 1.0 O C:LEU772 4.5 42.8 1.0 NH1 C:ARG817 4.7 33.9 1.0 O3 C:60R1001 4.7 40.6 1.0 C C:LEU772 4.7 44.5 1.0 CB C:LEU772 4.7 41.3 1.0 N C:ALA773 4.9 41.0 1.0 CA C:ALA773 4.9 37.3 1.0 C C:PHE829 4.9 50.5 1.0 O C:HOH1120 5.0 40.9 1.0 O C:SER810 5.0 34.6 1.0

S.D.Lotesta, A.P.Marcus, Y.Zheng, K.Leftheris, P.B.Noto, S.Meng, G.Kandpal, G.Chen, J.Zhou, B.Mckeever, Y.Bukhtiyarov, Y.Zhao, D.S.Lala, S.B.Singh, G.M.Mcgeehan. Identification of Spirooxindole and Dibenzoxazepine Motifs As Potent Mineralocorticoid Receptor Antagonists. Bioorg.Med.Chem. V. 24 1384 2016.
ISSN: ESSN 1464-3391
PubMed: 26897089
DOI: 10.1016/J.BMC.2016.02.014