Atomistry » Fluorine » PDB 5g48-5he1 » 5hcv
Atomistry »
  Fluorine »
    PDB 5g48-5he1 »
      5hcv »

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

Protein crystallography data

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

Other elements in 5hcv:

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

Chlorine (Cl) 1 atom

Fluorine Binding Sites:

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 5hcv

Go back to Fluorine Binding Sites List in 5hcv
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 5hcv

Go back to Fluorine Binding Sites List in 5hcv
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 5hcv

Go back to Fluorine Binding Sites List in 5hcv
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

Reference:

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
Page generated: Tue Jul 15 03:49:09 2025

Last articles

Na in 3DDK
Na in 3DFH
Na in 3DEB
Na in 3DAV
Na in 3DDR
Na in 3DBO
Na in 3DC7
Na in 3D97
Na in 3DA9
Na in 3D9R
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy