Fluorine in PDB 5vrp: 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: 5vrp 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)	24.98 / 3.22
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	54.334, 99.933, 146.529, 90.00, 90.00, 90.00
R / Rfree (%)	24.6 / 26.2

The binding sites of Fluorine atom in the Crystal Structure of Human Renin in Complex with A Biphenylpipderidinylcarbinol (pdb code 5vrp). 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: 5vrp:
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:F503 b:40.9 occ:1.00 F11 A:9JD503 0.0 40.9 1.0 C10 A:9JD503 1.4 40.9 1.0 C12 A:9JD503 2.3 40.9 1.0 C09 A:9JD503 2.3 40.9 1.0 C07 A:9JD503 2.8 40.9 1.0 C06 A:9JD503 3.0 40.9 1.0 CB A:PRO184 3.4 54.4 1.0 C13 A:9JD503 3.6 40.9 1.0 C15 A:9JD503 3.6 40.9 1.0 CG A:PRO184 3.7 53.0 1.0 CZ A:PHE190 3.7 51.7 1.0 C08 A:9JD503 3.7 40.9 1.0 CB A:ALA188 3.8 55.6 1.0 O A:PRO184 3.9 57.1 1.0 C A:PRO184 3.9 56.2 1.0 C14 A:9JD503 4.1 40.9 1.0 CE1 A:PHE190 4.1 50.8 1.0 CD1 A:PHE185 4.1 54.8 1.0 CA A:PHE185 4.1 56.1 1.0 C05 A:9JD503 4.1 40.9 1.0 N A:PHE185 4.3 55.8 1.0 CA A:PRO184 4.3 55.3 1.0 CA A:ALA188 4.3 55.7 1.0 CE1 A:PHE185 4.5 53.8 1.0 N A:ALA188 4.5 56.9 1.0 CG A:PHE185 4.7 54.7 1.0 CE2 A:PHE190 4.7 51.6 1.0 C03 A:9JD503 4.7 40.9 1.0 C04 A:9JD503 4.9 40.9 1.0 C16 A:9JD503 4.9 40.9 1.0 C A:LEU187 5.0 57.5 1.0 CB A:PHE185 5.0 55.6 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:F504 b:33.8 occ:0.66 F11 A:9JD504 0.0 33.8 0.7 C10 A:9JD504 1.4 33.8 0.7 C12 A:9JD504 2.3 33.8 0.7 C09 A:9JD504 2.3 33.8 0.7 C07 A:9JD504 2.7 33.8 0.7 C06 A:9JD504 3.2 33.8 0.7 C08 A:9JD504 3.5 33.8 0.7 C13 A:9JD504 3.6 33.8 0.7 C15 A:9JD504 3.6 33.8 0.7 CE1 B:PHE319 3.7 59.2 1.0 CD1 A:PHE319 4.0 60.1 1.0 C14 A:9JD504 4.1 33.8 0.7 C05 A:9JD504 4.3 33.8 0.7 CD1 B:PHE319 4.5 58.2 1.0 C03 A:9JD504 4.5 33.8 0.7 CZ B:PHE319 4.6 59.6 1.0 CE1 A:PHE319 4.6 60.8 1.0 CG A:PHE319 4.7 61.1 1.0 CD2 B:LEU183 4.7 61.4 1.0 CB A:PHE319 4.8 60.2 1.0 C04 A:9JD504 4.8 33.8 0.7 CD1 B:LEU183 4.9 60.7 1.0 C16 A:9JD504 4.9 33.8 0.7

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:43.2 occ:1.00 F11 B:9JD502 0.0 43.2 1.0 C10 B:9JD502 1.4 43.2 1.0 C12 B:9JD502 2.3 43.2 1.0 C09 B:9JD502 2.3 43.2 1.0 C07 B:9JD502 2.8 43.2 1.0 C06 B:9JD502 3.1 43.2 1.0 CG B:PRO184 3.5 58.9 1.0 CZ B:PHE190 3.5 54.8 1.0 CB B:PRO184 3.5 58.6 1.0 C13 B:9JD502 3.6 43.2 1.0 C15 B:9JD502 3.6 43.2 1.0 C08 B:9JD502 3.7 43.2 1.0 CD1 B:PHE185 3.8 60.5 1.0 CE1 B:PHE185 3.9 60.1 1.0 CE1 B:PHE190 4.0 53.4 1.0 C14 B:9JD502 4.1 43.2 1.0 C05 B:9JD502 4.2 43.2 1.0 CB B:ALA188 4.2 57.6 1.0 C B:PRO184 4.3 60.2 1.0 CA B:PHE185 4.4 61.1 1.0 O B:PRO184 4.5 59.7 1.0 CE2 B:PHE190 4.5 56.0 1.0 CG B:PHE185 4.5 61.6 1.0 N B:PHE185 4.5 61.1 1.0 CA B:PRO184 4.6 59.9 1.0 CZ B:PHE185 4.6 60.7 1.0 C03 B:9JD502 4.7 43.2 1.0 C04 B:9JD502 4.9 43.2 1.0 CD B:PRO184 4.9 60.1 1.0 CA B:ALA188 4.9 56.8 1.0 C16 B:9JD502 4.9 43.2 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:33.6 occ:0.66 F11 B:9JD503 0.0 33.6 0.7 C10 B:9JD503 1.4 33.6 0.7 C12 B:9JD503 2.3 33.6 0.7 C09 B:9JD503 2.3 33.6 0.7 C07 B:9JD503 2.7 33.6 0.7 C06 B:9JD503 3.1 33.6 0.7 CD1 B:PHE319 3.5 58.2 1.0 C13 B:9JD503 3.6 33.6 0.7 C15 B:9JD503 3.6 33.6 0.7 C08 B:9JD503 3.7 33.6 0.7 CG B:PHE319 4.0 57.5 1.0 CE1 B:PHE319 4.1 59.2 1.0 C14 B:9JD503 4.1 33.6 0.7 C05 B:9JD503 4.2 33.6 0.7 CE1 A:PHE319 4.2 60.8 1.0 CB B:PHE319 4.3 56.6 1.0 C03 B:9JD503 4.6 33.6 0.7 CD1 A:PHE319 4.8 60.1 1.0 C04 B:9JD503 4.8 33.6 0.7 CD2 B:PHE319 4.9 57.6 1.0 C16 B:9JD503 4.9 33.6 0.7 CZ B:PHE319 4.9 59.6 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