Fluorine in PDB 5v8v: 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: 5v8v 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)	45.33 / 2.60
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	54.367, 99.014, 147.031, 90.00, 90.00, 90.00
R / Rfree (%)	18.6 / 25.3

The binding sites of Fluorine atom in the Crystal Structure of Human Renin in Complex with A Biphenylpipderidinylcarbinol (pdb code 5v8v). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Crystal Structure of Human Renin in Complex with A Biphenylpipderidinylcarbinol, PDB code: 5v8v:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 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:F502 b:64.3 occ:1.00 F11 A:90D502 0.0 64.3 1.0 C10 A:90D502 1.4 55.9 1.0 C12 A:90D502 2.3 44.0 1.0 C09 A:90D502 2.3 56.6 1.0 C07 A:90D502 2.7 57.0 1.0 C06 A:90D502 3.2 52.0 1.0 C08 A:90D502 3.6 55.9 1.0 C13 A:90D502 3.6 36.5 1.0 C15 A:90D502 3.6 51.2 1.0 O B:HOH624 3.7 49.2 1.0 C14 A:90D502 4.1 38.4 1.0 CD1 A:PHE319 4.1 49.4 1.0 C05 A:90D502 4.2 51.5 1.0 CD2 B:LEU183 4.4 20.0 1.0 CE1 A:PHE319 4.4 47.9 1.0 C03 A:90D502 4.6 57.1 1.0 CG A:PHE319 4.6 45.2 1.0 C04 A:90D502 4.8 56.6 1.0 CD1 B:PHE319 4.9 73.5 1.0 C16 A:90D502 4.9 46.8 1.0 CD2 B:LEU318 5.0 48.0 1.0 CB A:PHE319 5.0 45.8 1.0

Fluorine binding site 2 out of 4 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 A:F503 b:36.0 occ:1.00 F11 A:90D503 0.0 36.0 1.0 C10 A:90D503 1.4 36.0 1.0 C12 A:90D503 2.3 29.0 1.0 C09 A:90D503 2.3 32.7 1.0 C07 A:90D503 2.7 26.3 1.0 C06 A:90D503 3.1 25.6 1.0 CD1 A:PHE185 3.3 20.0 1.0 CG A:PRO184 3.5 23.6 1.0 C08 A:90D503 3.5 25.2 1.0 C13 A:90D503 3.6 16.2 1.0 CE1 A:PHE185 3.6 22.9 1.0 CZ A:PHE190 3.6 16.8 1.0 C15 A:90D503 3.6 30.0 1.0 CB A:PRO184 3.8 31.2 1.0 O A:PRO184 3.8 21.3 1.0 C A:PRO184 3.8 22.5 1.0 CA A:PHE185 3.9 18.0 1.0 CB A:ALA188 3.9 28.1 1.0 CG A:PHE185 4.0 20.1 1.0 N A:PHE185 4.0 19.4 1.0 C14 A:90D503 4.1 22.5 1.0 C05 A:90D503 4.1 24.9 1.0 CE2 A:PHE190 4.3 14.1 1.0 CZ A:PHE185 4.4 27.7 1.0 CE1 A:PHE190 4.4 19.5 1.0 CA A:PRO184 4.4 28.1 1.0 C03 A:90D503 4.5 26.4 1.0 CB A:PHE185 4.5 20.1 1.0 CD A:PRO184 4.6 23.1 1.0 C04 A:90D503 4.7 22.8 1.0 CD2 A:PHE185 4.7 24.0 1.0 CA A:ALA188 4.7 28.2 1.0 CE2 A:PHE185 4.9 32.1 1.0 N A:ALA188 4.9 30.7 1.0 C16 A:90D503 4.9 24.7 1.0 C A:PHE185 5.0 22.2 1.0

Fluorine binding site 3 out of 4 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 3 of Crystal Structure of Human Renin in Complex with A Biphenylpipderidinylcarbinol within 5.0Å range: probe atom residue distance (Å) B Occ B:F502 b:66.6 occ:1.00 F11 B:90D502 0.0 66.6 1.0 C10 B:90D502 1.4 58.9 1.0 C12 B:90D502 2.3 42.8 1.0 C09 B:90D502 2.3 61.4 1.0 C07 B:90D502 2.7 62.5 1.0 C06 B:90D502 2.9 53.9 1.0 CE1 A:PHE319 3.5 47.9 1.0 C13 B:90D502 3.6 38.2 1.0 C15 B:90D502 3.6 53.4 1.0 C08 B:90D502 3.7 65.6 1.0 C05 B:90D502 4.0 55.4 1.0 C14 B:90D502 4.1 51.1 1.0 CZ A:PHE319 4.3 49.9 1.0 CD1 A:PHE319 4.5 49.4 1.0 C03 B:90D502 4.7 65.4 1.0 CD2 A:LEU183 4.8 39.5 1.0 C04 B:90D502 4.8 58.6 1.0 CB B:PHE319 4.8 73.7 1.0 CG B:PHE319 4.8 72.8 1.0 CD1 B:PHE319 4.9 73.5 1.0 C16 B:90D502 5.0 34.3 1.0

Fluorine binding site 4 out of 4 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 4 of Crystal Structure of Human Renin in Complex with A Biphenylpipderidinylcarbinol within 5.0Å range: probe atom residue distance (Å) B Occ B:F503 b:53.0 occ:1.00 F11 B:90D503 0.0 53.0 1.0 C10 B:90D503 1.4 44.1 1.0 C12 B:90D503 2.3 42.1 1.0 C09 B:90D503 2.3 36.7 1.0 C07 B:90D503 2.7 35.8 1.0 C06 B:90D503 3.1 29.9 1.0 CD1 B:PHE185 3.4 26.4 1.0 CE1 B:PHE185 3.5 31.1 1.0 CZ B:PHE190 3.5 27.1 1.0 C08 B:90D503 3.5 31.9 1.0 CG B:PRO184 3.6 26.8 1.0 C13 B:90D503 3.6 39.6 1.0 C15 B:90D503 3.6 33.2 1.0 CB B:PRO184 3.8 32.6 1.0 CB B:ALA188 3.9 25.5 1.0 CE1 B:PHE190 4.0 26.3 1.0 O B:PRO184 4.1 47.3 1.0 C14 B:90D503 4.1 32.5 1.0 C B:PRO184 4.1 36.7 1.0 C05 B:90D503 4.1 22.2 1.0 CG B:PHE185 4.2 29.0 1.0 CZ B:PHE185 4.3 25.8 1.0 CA B:PHE185 4.3 23.3 1.0 N B:PHE185 4.4 25.4 1.0 C03 B:90D503 4.5 27.6 1.0 CE2 B:PHE190 4.5 30.1 1.0 CA B:PRO184 4.6 34.1 1.0 C04 B:90D503 4.7 28.9 1.0 CA B:ALA188 4.8 28.0 1.0 CB B:PHE185 4.9 19.9 1.0 CD B:PRO184 4.9 18.5 1.0 CD2 B:PHE185 4.9 27.8 1.0 CE2 B:PHE185 4.9 20.7 1.0 C16 B:90D503 4.9 31.9 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