Fluorine in PDB 3oot: Crystal Structure Analysis of Renin-Indole-Piperazin Inhibitor Complexes

All present enzymatic activity of Crystal Structure Analysis of Renin-Indole-Piperazin Inhibitor Complexes:
3.4.23.15;

The structure of Crystal Structure Analysis of Renin-Indole-Piperazin Inhibitor Complexes, PDB code: 3oot was solved by Z.Bocskei, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	33.18 / 2.55
Space group	P 21 3
Cell size a, b, c (Å), α, β, γ (°)	143.554, 143.554, 143.554, 90.00, 90.00, 90.00
R / Rfree (%)	18.2 / 22

The binding sites of Fluorine atom in the Crystal Structure Analysis of Renin-Indole-Piperazin Inhibitor Complexes (pdb code 3oot). 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 Analysis of Renin-Indole-Piperazin Inhibitor Complexes, PDB code: 3oot:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure Analysis of Renin-Indole-Piperazin Inhibitor Complexes


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure Analysis of Renin-Indole-Piperazin Inhibitor Complexes within 5.0Å range: probe atom residue distance (Å) B Occ A:F327 b:39.9 occ:1.00 F62 A:SSR327 0.0 39.9 1.0 C51 A:SSR327 1.3 36.7 1.0 C50 A:SSR327 2.4 33.2 1.0 C52 A:SSR327 2.4 36.0 1.0 C58 A:SSR327 2.7 30.0 1.0 CG1 A:VAL30 3.3 37.6 1.0 CB A:ASP32 3.5 34.7 1.0 C47 A:SSR327 3.6 31.0 1.0 C53 A:SSR327 3.7 34.1 1.0 CG A:ASP32 3.7 38.7 1.0 OD2 A:ASP32 3.7 38.4 1.0 C20 A:SSR327 3.7 33.3 1.0 CB A:VAL30 3.8 36.8 1.0 CG2 A:VAL120 3.8 35.2 1.0 CA A:GLY217 4.0 33.7 1.0 C54 A:SSR327 4.1 31.4 1.0 CG1 A:VAL120 4.2 34.6 1.0 OD1 A:ASP32 4.3 38.9 1.0 O A:GLY217 4.5 39.9 1.0 N21 A:SSR327 4.6 31.9 1.0 C A:GLY217 4.6 38.5 1.0 CB A:VAL120 4.6 35.4 1.0 C19 A:SSR327 4.6 35.6 1.0 CG2 A:VAL30 4.6 36.9 1.0 CA A:ASP32 4.8 33.3 1.0 C46 A:SSR327 4.9 29.8 1.0 CZ A:PHE117 5.0 33.0 1.0 O A:VAL30 5.0 36.1 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure Analysis of Renin-Indole-Piperazin Inhibitor Complexes


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure Analysis of Renin-Indole-Piperazin Inhibitor Complexes within 5.0Å range: probe atom residue distance (Å) B Occ B:F327 b:42.1 occ:1.00 F62 B:SSR327 0.0 42.1 1.0 C51 B:SSR327 1.3 37.1 1.0 C50 B:SSR327 2.4 35.2 1.0 C52 B:SSR327 2.4 37.6 1.0 C58 B:SSR327 2.8 34.3 1.0 CG1 B:VAL30 3.4 42.8 1.0 CB B:ASP32 3.5 41.3 1.0 C47 B:SSR327 3.6 36.4 1.0 OD2 B:ASP32 3.7 45.6 1.0 CG B:ASP32 3.7 46.5 1.0 C53 B:SSR327 3.7 35.3 1.0 C20 B:SSR327 3.8 41.8 1.0 CG2 B:VAL120 3.8 47.9 1.0 CB B:VAL30 3.9 42.6 1.0 CA B:GLY217 4.1 35.9 1.0 C54 B:SSR327 4.1 34.7 1.0 CG1 B:VAL120 4.2 48.2 1.0 OD1 B:ASP32 4.3 49.0 1.0 N21 B:SSR327 4.5 45.4 1.0 O B:GLY217 4.6 41.1 1.0 CB B:VAL120 4.6 48.2 1.0 C B:GLY217 4.7 40.2 1.0 CG2 B:VAL30 4.7 42.3 1.0 CA B:ASP32 4.8 39.9 1.0 C19 B:SSR327 4.9 42.9 1.0 C46 B:SSR327 4.9 40.4 1.0 CZ B:PHE117 4.9 47.2 1.0

B.Scheiper, H.Matter, H.Steinhagen, U.Stilz, Z.Bocskei, V.Fleury, G.Mccort. Discovery and Optimization of A New Class of Potent and Non-Chiral Indole-3-Carboxamide-Based Renin Inhibitors. Bioorg.Med.Chem.Lett. V. 20 6268 2010.
ISSN: ISSN 0960-894X
PubMed: 20850300
DOI: 10.1016/J.BMCL.2010.08.092