Fluorine in PDB 2g1s: Ketopiperazine-Based Renin Inhibitors: Optimization of the C Ring

All present enzymatic activity of Ketopiperazine-Based Renin Inhibitors: Optimization of the C Ring:
3.4.23.15;

The structure of Ketopiperazine-Based Renin Inhibitors: Optimization of the C Ring, PDB code: 2g1s was solved by D.D.Holsworth, M.Jalaiea, E.Zhanga, P.Mcconnella, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 2.50
Space group	P 21 3
Cell size a, b, c (Å), α, β, γ (°)	141.838, 141.838, 141.838, 90.00, 90.00, 90.00
R / Rfree (%)	20 / 25.2

The binding sites of Fluorine atom in the Ketopiperazine-Based Renin Inhibitors: Optimization of the C Ring (pdb code 2g1s). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Ketopiperazine-Based Renin Inhibitors: Optimization of the C Ring, PDB code: 2g1s:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the Ketopiperazine-Based Renin Inhibitors: Optimization of the C Ring


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Ketopiperazine-Based Renin Inhibitors: Optimization of the C Ring within 5.0Å range: probe atom residue distance (Å) B Occ A:F885 b:31.2 occ:1.00 F2 A:4IG885 0.0 31.2 1.0 C20 A:4IG885 1.3 28.9 1.0 C25 A:4IG885 2.4 27.9 1.0 C21 A:4IG885 2.4 27.5 1.0 CD1 A:LEU116 3.0 21.6 1.0 CB A:LEU116 3.6 20.6 1.0 C24 A:4IG885 3.6 27.6 1.0 C22 A:4IG885 3.6 25.4 1.0 O A:HOH1040 3.8 24.7 1.0 CG A:LEU116 3.9 23.4 1.0 C23 A:4IG885 4.1 26.1 1.0 O A:HOH1037 4.6 36.9 1.0 F1 A:4IG885 4.7 28.5 1.0 CD2 A:LEU116 4.9 23.0 1.0 C14 A:4IG885 4.9 24.7 1.0 O A:LEU116 5.0 19.6 1.0

Fluorine binding site 2 out of 4 in the Ketopiperazine-Based Renin Inhibitors: Optimization of the C Ring


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Ketopiperazine-Based Renin Inhibitors: Optimization of the C Ring within 5.0Å range: probe atom residue distance (Å) B Occ A:F885 b:28.5 occ:1.00 F1 A:4IG885 0.0 28.5 1.0 C24 A:4IG885 1.3 27.6 1.0 C23 A:4IG885 2.3 26.1 1.0 C25 A:4IG885 2.4 27.9 1.0 CB A:THR80 3.5 19.6 1.0 O A:HOH1161 3.5 35.0 1.0 CG2 A:THR80 3.6 16.0 1.0 C22 A:4IG885 3.6 25.4 1.0 C20 A:4IG885 3.7 28.9 1.0 O A:HOH1125 3.8 25.4 1.0 OG1 A:THR80 3.9 19.9 1.0 O A:HOH1049 4.0 25.6 1.0 O A:HOH1037 4.0 36.9 1.0 C21 A:4IG885 4.2 27.5 1.0 CB A:PRO113 4.4 19.4 1.0 O A:THR80 4.5 18.9 1.0 F2 A:4IG885 4.7 31.2 1.0 CA A:THR80 4.8 19.1 1.0 C14 A:4IG885 4.8 24.7 1.0 CG A:PRO113 5.0 13.9 1.0

Fluorine binding site 3 out of 4 in the Ketopiperazine-Based Renin Inhibitors: Optimization of the C Ring


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Ketopiperazine-Based Renin Inhibitors: Optimization of the C Ring within 5.0Å range: probe atom residue distance (Å) B Occ B:F886 b:50.1 occ:1.00 F2 B:4IG886 0.0 50.1 1.0 C20 B:4IG886 1.3 46.7 1.0 C25 B:4IG886 2.4 45.3 1.0 C21 B:4IG886 2.4 43.4 1.0 CD1 B:LEU116 3.1 45.0 1.0 C24 B:4IG886 3.6 44.0 1.0 C22 B:4IG886 3.7 40.6 1.0 CB B:LEU116 4.1 43.7 1.0 C23 B:4IG886 4.1 42.2 1.0 CG B:LEU116 4.2 45.7 1.0 F1 B:4IG886 4.8 44.9 1.0 C14 B:4IG886 5.0 38.7 1.0

Fluorine binding site 4 out of 4 in the Ketopiperazine-Based Renin Inhibitors: Optimization of the C Ring


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Ketopiperazine-Based Renin Inhibitors: Optimization of the C Ring within 5.0Å range: probe atom residue distance (Å) B Occ B:F886 b:44.9 occ:1.00 F1 B:4IG886 0.0 44.9 1.0 C24 B:4IG886 1.3 44.0 1.0 C23 B:4IG886 2.3 42.2 1.0 C25 B:4IG886 2.4 45.3 1.0 CG2 B:THR80 3.2 44.8 1.0 CB B:THR80 3.2 47.6 1.0 C22 B:4IG886 3.6 40.6 1.0 C20 B:4IG886 3.7 46.7 1.0 OG1 B:THR80 3.9 48.5 1.0 CB B:PRO113 4.0 46.4 1.0 C21 B:4IG886 4.2 43.4 1.0 CG B:PRO113 4.2 46.0 1.0 O B:HOH1072 4.2 40.0 1.0 O B:THR80 4.3 50.0 1.0 CA B:THR80 4.4 47.4 1.0 F2 B:4IG886 4.8 50.1 1.0 C B:THR80 4.8 47.3 1.0 C14 B:4IG886 4.8 38.7 1.0

D.D.Holsworth, C.Cai, X.M.Cheng, W.L.Cody, D.M.Downing, N.Erasga, C.Lee, N.A.Powell, J.J.Ednunds, M.Stier, M.Jalaie, E.Zhang, P.Mcconnell, M.J.Ryan, J.Bryant, T.Li, A.Kasani, E.Hall, R.Subedi, M.Rahim, S.Maiti. Ketopiperazine-Based Renin Inhibitors: Optimization of the "C" Ring Bioorg.Med.Chem.Lett. V. 16 2500 2006.
ISSN: ISSN 0960-894X
PubMed: 16480874
DOI: 10.1016/J.BMCL.2006.01.084