Fluorine in PDB 5vpm: Crystal Structure of Human Renin in Complex with A Biphenylpipderidinylcarbinol

All present enzymatic activity of Crystal Structure of Human Renin in Complex with A Biphenylpipderidinylcarbinol:
3.4.23.15;

The structure of Crystal Structure of Human Renin in Complex with A Biphenylpipderidinylcarbinol, PDB code: 5vpm was solved by N.Concha, B.Zhao, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 2.90
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	55.378, 103.847, 145.520, 90.00, 90.00, 90.00
R / Rfree (%)	20.2 / 26

The binding sites of Fluorine atom in the Crystal Structure of Human Renin in Complex with A Biphenylpipderidinylcarbinol (pdb code 5vpm). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Crystal Structure of Human Renin in Complex with A Biphenylpipderidinylcarbinol, PDB code: 5vpm:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of Human Renin in Complex with A Biphenylpipderidinylcarbinol


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of Human Renin in Complex with A Biphenylpipderidinylcarbinol within 5.0Å range: probe atom residue distance (Å) B Occ A:F402 b:44.6 occ:1.00 F11 A:9G7402 0.0 44.6 1.0 C10 A:9G7402 1.4 43.7 1.0 C12 A:9G7402 2.3 44.1 1.0 C09 A:9G7402 2.4 42.8 1.0 C07 A:9G7402 2.7 41.5 1.0 C06 A:9G7402 3.3 41.0 1.0 CD1 A:PHE116 3.3 47.0 1.0 CG A:PRO115 3.3 50.6 1.0 C08 A:9G7402 3.4 39.9 1.0 CZ A:PHE121 3.5 43.5 1.0 CE1 A:PHE116 3.5 46.9 1.0 CB A:PRO115 3.5 49.9 1.0 C13 A:9G7402 3.6 44.8 1.0 C15 A:9G7402 3.6 44.8 1.0 CB A:ALA119 3.7 48.3 1.0 O A:PRO115 3.7 47.1 1.0 CE2 A:PHE121 3.8 43.2 1.0 C A:PRO115 3.8 48.7 1.0 CG A:PHE116 4.0 47.9 1.0 CA A:PHE116 4.1 50.2 1.0 C14 A:9G7402 4.1 45.4 1.0 N A:PHE116 4.2 49.5 1.0 C05 A:9G7402 4.3 39.9 1.0 CZ A:PHE116 4.3 46.9 1.0 CA A:PRO115 4.3 50.3 1.0 C03 A:9G7402 4.3 40.0 1.0 CE1 A:PHE121 4.6 44.0 1.0 CA A:ALA119 4.6 48.6 1.0 CB A:PHE116 4.6 49.2 1.0 CD A:PRO115 4.7 51.6 1.0 C04 A:9G7402 4.7 39.2 1.0 CD2 A:PHE116 4.8 48.0 1.0 CE2 A:PHE116 4.9 47.7 1.0 N A:ALA119 4.9 49.4 1.0 C16 A:9G7402 5.0 46.2 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of Human Renin in Complex with A Biphenylpipderidinylcarbinol


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of Human Renin in Complex with A Biphenylpipderidinylcarbinol within 5.0Å range: probe atom residue distance (Å) B Occ B:F402 b:50.7 occ:1.00 F11 B:9G7402 0.0 50.7 1.0 C10 B:9G7402 1.4 51.4 1.0 C12 B:9G7402 2.3 52.2 1.0 C09 B:9G7402 2.3 51.1 1.0 C07 B:9G7402 2.7 49.2 1.0 C06 B:9G7402 3.2 49.0 1.0 C08 B:9G7402 3.3 48.7 1.0 CD1 B:PHE116 3.4 64.2 1.0 CE1 B:PHE116 3.6 64.8 1.0 C13 B:9G7402 3.6 51.6 1.0 CG B:PRO115 3.6 65.6 1.0 C15 B:9G7402 3.6 52.4 1.0 CB B:PRO115 3.6 64.9 1.0 CZ B:PHE121 3.9 48.3 1.0 CB B:ALA119 4.0 59.6 1.0 O B:PRO115 4.0 67.2 1.0 C B:PRO115 4.0 67.0 1.0 C14 B:9G7402 4.1 51.7 1.0 CA B:PHE116 4.1 64.9 1.0 CG B:PHE116 4.2 65.2 1.0 CE2 B:PHE121 4.2 48.1 1.0 C05 B:9G7402 4.2 49.4 1.0 C03 B:9G7402 4.2 48.4 1.0 N B:PHE116 4.3 65.4 1.0 CZ B:PHE116 4.4 65.1 1.0 CA B:PRO115 4.5 66.6 1.0 CA B:ALA119 4.5 59.1 1.0 C04 B:9G7402 4.6 48.6 1.0 N B:ALA119 4.7 59.8 1.0 CB B:PHE116 4.7 65.0 1.0 CD2 B:PHE116 4.9 65.8 1.0 C16 B:9G7402 5.0 54.4 1.0 CD B:PRO115 5.0 66.2 1.0

B.G.Lawhorn, T.Tran, V.S.Hong, L.A.Morgan, B.T.Le, M.R.Harpel, L.Jolivette, E.Diaz, B.Schwartz, J.W.Gross, T.Tomaszek, S.Semus, N.Concha, A.Smallwood, D.A.Holt, L.S.Kallander. Discovery of Renin Inhibitors Containing A Simple Aspartate Binding Moiety That Imparts Reduced P450 Inhibition. Bioorg. Med. Chem. Lett. V. 27 4838 2017.
ISSN: ESSN 1464-3405
PubMed: 28985999
DOI: 10.1016/J.BMCL.2017.09.046