Fluorine in PDB 3sfc: Structure-Based Optimization of Potent 4- and 6-Azaindole-3- Carboxamides As Renin Inhibitors

All present enzymatic activity of Structure-Based Optimization of Potent 4- and 6-Azaindole-3- Carboxamides As Renin Inhibitors:
3.4.23.15;

The structure of Structure-Based Optimization of Potent 4- and 6-Azaindole-3- Carboxamides As Renin Inhibitors, PDB code: 3sfc was solved by B.Scheiper, H.Matter, H.Steinhagen, Z.Bocskei, V.Fleury, G.Mccort, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	62.07 / 2.10
Space group	P 21 3
Cell size a, b, c (Å), α, β, γ (°)	138.794, 138.794, 138.794, 90.00, 90.00, 90.00
R / Rfree (%)	21.1 / 24.3

The binding sites of Fluorine atom in the Structure-Based Optimization of Potent 4- and 6-Azaindole-3- Carboxamides As Renin Inhibitors (pdb code 3sfc). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Structure-Based Optimization of Potent 4- and 6-Azaindole-3- Carboxamides As Renin Inhibitors, PDB code: 3sfc:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Structure-Based Optimization of Potent 4- and 6-Azaindole-3- Carboxamides As Renin Inhibitors


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structure-Based Optimization of Potent 4- and 6-Azaindole-3- Carboxamides As Renin Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ A:F330 b:30.4 occ:1.00 F51 A:S53330 0.0 30.4 1.0 C40 A:S53330 1.3 28.2 1.0 C39 A:S53330 2.3 29.4 1.0 C41 A:S53330 2.4 29.7 1.0 CG A:ASP32 3.2 35.8 1.0 CB A:ASP32 3.2 27.4 1.0 CG1 A:VAL30 3.3 30.8 1.0 OD2 A:ASP32 3.3 39.4 1.0 CA A:GLY217 3.4 26.8 1.0 C56 A:S53330 3.6 26.6 1.0 C38 A:S53330 3.6 29.8 1.0 C42 A:S53330 3.6 29.0 1.0 OD1 A:ASP32 3.7 36.2 1.0 O A:GLY217 3.7 29.9 1.0 C A:GLY217 3.9 31.3 1.0 C43 A:S53330 4.1 30.9 1.0 CG2 A:VAL30 4.1 31.4 1.0 N57 A:S53330 4.2 27.0 1.0 CB A:VAL30 4.3 30.8 1.0 CA A:ASP32 4.5 26.3 1.0 CG1 A:VAL120 4.5 30.4 1.0 CG2 A:VAL120 4.5 30.2 1.0 C55 A:S53330 4.6 29.6 1.0 N A:GLY217 4.6 27.3 1.0 C58 A:S53330 4.6 26.1 1.0 O37 A:S53330 4.7 31.5 1.0 N53 A:S53330 4.8 29.8 1.0 N A:ASP32 5.0 26.2 1.0

Fluorine binding site 2 out of 3 in the Structure-Based Optimization of Potent 4- and 6-Azaindole-3- Carboxamides As Renin Inhibitors


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Structure-Based Optimization of Potent 4- and 6-Azaindole-3- Carboxamides As Renin Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ A:F331 b:62.0 occ:0.50 F51 A:S53331 0.0 62.0 0.5 C40 A:S53331 1.3 60.8 0.5 C41 A:S53331 2.4 60.2 0.5 C39 A:S53331 2.4 58.8 0.5 CD1 A:LEU242 3.5 66.0 1.0 C42 A:S53331 3.6 59.6 0.5 C38 A:S53331 3.7 57.3 0.5 C43 A:S53331 4.1 59.4 0.5 O54 A:S53331 4.2 54.1 0.5 CG A:LEU242 4.7 65.3 1.0 O37 A:S53331 4.8 54.5 0.5 C52 A:S53331 5.0 54.4 0.5

Fluorine binding site 3 out of 3 in the Structure-Based Optimization of Potent 4- and 6-Azaindole-3- Carboxamides As Renin Inhibitors


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Structure-Based Optimization of Potent 4- and 6-Azaindole-3- Carboxamides As Renin Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ B:F328 b:43.5 occ:1.00 F51 B:S53328 0.0 43.5 1.0 C40 B:S53328 1.3 45.5 1.0 C39 B:S53328 2.4 47.5 1.0 C41 B:S53328 2.4 44.5 1.0 CG B:ASP32 3.2 41.7 1.0 CB B:ASP32 3.2 35.3 1.0 CA B:GLY217 3.3 31.5 1.0 OD2 B:ASP32 3.4 42.9 1.0 CG1 B:VAL30 3.4 39.3 1.0 OD1 B:ASP32 3.6 43.9 1.0 C38 B:S53328 3.7 48.3 1.0 C42 B:S53328 3.7 44.7 1.0 O B:GLY217 3.7 36.8 1.0 C56 B:S53328 3.8 42.2 1.0 C B:GLY217 3.9 36.3 1.0 C43 B:S53328 4.2 45.3 1.0 CB B:VAL30 4.2 39.6 1.0 N57 B:S53328 4.3 43.8 1.0 CA B:ASP32 4.4 33.2 1.0 N B:GLY217 4.5 30.9 1.0 CG1 B:VAL120 4.7 36.4 1.0 CG2 B:VAL120 4.8 38.3 1.0 O37 B:S53328 4.8 50.3 1.0 C58 B:S53328 4.8 42.8 1.0 N B:ASP32 4.9 32.9 1.0 C55 B:S53328 4.9 44.2 1.0

B.Scheiper, H.Matter, H.Steinhagen, Z.Bocskei, V.Fleury, G.Mccort. Structure-Based Optimization of Potent 4- and 6-Azaindole-3-Carboxamides As Renin Inhibitors. Bioorg.Med.Chem.Lett. V. 21 5480 2011.
ISSN: ISSN 0960-894X
PubMed: 21840218
DOI: 10.1016/J.BMCL.2011.06.114