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Chlorine in PDB 3oag: Design and Optimization of New Piperidines As Renin Inhibitors

Enzymatic activity of Design and Optimization of New Piperidines As Renin Inhibitors

All present enzymatic activity of Design and Optimization of New Piperidines As Renin Inhibitors:
3.4.23.15;

Protein crystallography data

The structure of Design and Optimization of New Piperidines As Renin Inhibitors, PDB code: 3oag was solved by L.Prade, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 58.00 / 2.30
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 66.570, 93.633, 117.896, 90.00, 90.00, 90.00
R / Rfree (%) 19.9 / 25.9

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Design and Optimization of New Piperidines As Renin Inhibitors (pdb code 3oag). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 6 binding sites of Chlorine where determined in the Design and Optimization of New Piperidines As Renin Inhibitors, PDB code: 3oag:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6;

Chlorine binding site 1 out of 6 in 3oag

Go back to Chlorine Binding Sites List in 3oag
Chlorine binding site 1 out of 6 in the Design and Optimization of New Piperidines As Renin Inhibitors


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Design and Optimization of New Piperidines As Renin Inhibitors within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl167

b:40.7
occ:1.00
 CL26 A:LPQ167 0.0 40.7 1.0
C21 A:LPQ167 1.8 40.1 1.0
C20 A:LPQ167 2.7 40.3 1.0
C22 A:LPQ167 2.8 40.1 1.0
O19 A:LPQ167 2.9 39.3 1.0
C18 A:LPQ167 3.4 37.5 1.0
CG2 A:VAL111 3.5 34.9 1.0
CE A:MET114 3.6 43.9 1.0
C A:VAL46 3.8 28.9 1.0
N A:PRO47 3.8 27.0 1.0
O A:ASP125 3.9 29.6 1.0
CA A:VAL46 3.9 27.9 1.0
CB A:VAL111 4.0 34.1 1.0
CB A:TRP45 4.0 33.6 1.0
CD A:PRO47 4.0 24.8 1.0
C25 A:LPQ167 4.0 40.0 1.0
N A:VAL46 4.0 29.3 1.0
C23 A:LPQ167 4.0 40.0 1.0
C A:TRP45 4.1 29.8 1.0
O A:TRP45 4.2 29.1 1.0
O A:VAL46 4.3 31.3 1.0
CG A:PRO47 4.4 25.3 1.0
SD A:MET114 4.4 45.1 1.0
CA A:PRO47 4.5 26.0 1.0
CA A:GLY126 4.5 30.2 1.0
CG1 A:VAL111 4.5 33.6 1.0
C24 A:LPQ167 4.5 39.3 1.0
CA A:TRP45 4.7 30.1 1.0
C14 A:LPQ167 4.8 36.4 1.0
CB A:PRO47 4.9 25.5 1.0
C A:ASP125 5.0 30.2 1.0

Chlorine binding site 2 out of 6 in 3oag

Go back to Chlorine Binding Sites List in 3oag
Chlorine binding site 2 out of 6 in the Design and Optimization of New Piperidines As Renin Inhibitors


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Design and Optimization of New Piperidines As Renin Inhibitors within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl167

b:40.4
occ:1.00
 CL27 A:LPQ167 0.0 40.4 1.0
C25 A:LPQ167 1.8 40.0 1.0
C20 A:LPQ167 2.7 40.3 1.0
C24 A:LPQ167 2.8 39.3 1.0
O19 A:LPQ167 3.0 39.3 1.0
C30 A:LPQ167 3.3 33.9 1.0
C41 A:LPQ167 3.4 32.0 1.0
C18 A:LPQ167 3.6 37.5 1.0
C29 A:LPQ167 3.6 38.4 1.0
O13 A:LPQ167 3.7 34.8 1.0
C14 A:LPQ167 3.8 36.4 1.0
C10 A:LPQ167 3.8 34.6 1.0
CE1 A:PHE119 3.9 33.5 1.0
CE2 A:PHE124 3.9 23.8 1.0
CG1 A:VAL127 4.0 28.7 1.0
C21 A:LPQ167 4.0 40.1 1.0
CL37 A:LPQ167 4.0 42.8 1.0
N17 A:LPQ167 4.0 35.0 1.0
C23 A:LPQ167 4.0 40.0 1.0
CB A:VAL127 4.1 29.9 1.0
C11 A:LPQ167 4.2 34.8 1.0
CD1 A:PHE119 4.2 33.3 1.0
N9 A:LPQ167 4.3 33.8 1.0
C40 A:LPQ167 4.5 34.0 1.0
CZ A:PHE124 4.6 23.4 1.0
C22 A:LPQ167 4.6 40.1 1.0
C31 A:LPQ167 4.6 39.7 1.0
C36 A:LPQ167 4.7 40.9 1.0
C A:GLY126 4.8 28.9 1.0
N A:VAL127 4.8 27.6 1.0
O A:GLY126 4.9 26.2 1.0
C12 A:LPQ167 4.9 34.2 1.0
C8 A:LPQ167 5.0 33.5 1.0
CD2 A:PHE124 5.0 25.1 1.0

Chlorine binding site 3 out of 6 in 3oag

Go back to Chlorine Binding Sites List in 3oag
Chlorine binding site 3 out of 6 in the Design and Optimization of New Piperidines As Renin Inhibitors


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Design and Optimization of New Piperidines As Renin Inhibitors within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl167

b:42.8
occ:1.00
 CL37 A:LPQ167 0.0 42.8 1.0
C36 A:LPQ167 1.8 40.9 1.0
C35 A:LPQ167 2.7 41.3 1.0
C31 A:LPQ167 2.8 39.7 1.0
C29 A:LPQ167 3.1 38.4 1.0
CD1 A:PHE119 3.4 33.3 1.0
CE1 A:PHE119 3.8 33.5 1.0
CA A:PHE119 3.9 34.9 1.0
C24 A:LPQ167 3.9 39.3 1.0
CL27 A:LPQ167 4.0 40.4 1.0
C34 A:LPQ167 4.0 41.5 1.0
N A:PHE119 4.0 34.1 1.0
CG A:PRO118 4.1 37.1 1.0
C A:PRO118 4.1 34.8 1.0
C32 A:LPQ167 4.1 41.0 1.0
CG A:PHE119 4.1 33.2 1.0
O A:PRO118 4.1 35.9 1.0
CB A:ALA122 4.1 28.4 1.0
CZ A:PHE124 4.3 23.4 1.0
CB A:PRO118 4.3 36.6 1.0
C25 A:LPQ167 4.4 40.0 1.0
CB A:PHE119 4.5 33.5 1.0
N17 A:LPQ167 4.5 35.0 1.0
C33 A:LPQ167 4.6 41.9 1.0
CZ A:PHE119 4.7 32.7 1.0
CE2 A:PHE124 4.7 23.8 1.0
CA A:PRO118 4.8 35.5 1.0
CD A:PRO118 4.8 36.7 1.0
C A:PHE119 4.9 35.5 1.0
C23 A:LPQ167 4.9 40.0 1.0
C41 A:LPQ167 4.9 32.0 1.0
CD2 A:PHE119 5.0 33.0 1.0
O A:PHE119 5.0 35.1 1.0

Chlorine binding site 4 out of 6 in 3oag

Go back to Chlorine Binding Sites List in 3oag
Chlorine binding site 4 out of 6 in the Design and Optimization of New Piperidines As Renin Inhibitors


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Design and Optimization of New Piperidines As Renin Inhibitors within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl167

b:49.8
occ:1.00
 CL26 C:LPQ167 0.0 49.8 1.0
C21 C:LPQ167 1.8 48.7 1.0
C20 C:LPQ167 2.8 48.4 1.0
C22 C:LPQ167 2.8 48.6 1.0
O19 C:LPQ167 2.9 47.6 1.0
CG2 C:VAL111 3.4 42.6 1.0
C18 C:LPQ167 3.4 45.4 1.0
CE C:MET114 3.7 56.6 1.0
N C:PRO47 3.8 37.5 1.0
CB C:VAL111 3.8 43.6 1.0
C C:VAL46 3.8 38.2 1.0
CB C:TRP45 3.9 39.4 1.0
CD C:PRO47 4.0 36.9 1.0
CA C:VAL46 4.0 37.2 1.0
O C:ASP125 4.0 35.0 1.0
C25 C:LPQ167 4.1 48.8 1.0
C23 C:LPQ167 4.1 48.8 1.0
C C:TRP45 4.1 38.3 1.0
O C:TRP45 4.1 39.1 1.0
CG C:PRO47 4.2 36.2 1.0
N C:VAL46 4.2 37.6 1.0
O C:VAL46 4.3 37.6 1.0
CG1 C:VAL111 4.3 42.6 1.0
SD C:MET114 4.4 56.8 1.0
CA C:PRO47 4.5 36.0 1.0
CA C:GLY126 4.6 32.9 1.0
C24 C:LPQ167 4.6 48.9 1.0
CA C:TRP45 4.7 37.6 1.0
C14 C:LPQ167 4.8 44.7 1.0
CB C:PRO47 4.9 36.3 1.0
CG C:TRP45 4.9 39.8 1.0

Chlorine binding site 5 out of 6 in 3oag

Go back to Chlorine Binding Sites List in 3oag
Chlorine binding site 5 out of 6 in the Design and Optimization of New Piperidines As Renin Inhibitors


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Design and Optimization of New Piperidines As Renin Inhibitors within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl167

b:48.7
occ:1.00
 CL27 C:LPQ167 0.0 48.7 1.0
C25 C:LPQ167 1.8 48.8 1.0
C24 C:LPQ167 2.8 48.9 1.0
C20 C:LPQ167 2.8 48.4 1.0
CG2 C:VAL127 2.9 36.7 1.0
O19 C:LPQ167 3.1 47.6 1.0
C41 C:LPQ167 3.4 38.2 1.0
C29 C:LPQ167 3.5 46.8 1.0
C30 C:LPQ167 3.6 41.0 1.0
CE2 C:PHE124 3.7 27.3 1.0
C18 C:LPQ167 3.7 45.4 1.0
CE1 C:PHE119 3.8 49.7 1.0
O13 C:LPQ167 3.9 43.6 1.0
C14 C:LPQ167 3.9 44.7 1.0
C10 C:LPQ167 3.9 43.4 1.0
CL37 C:LPQ167 4.0 50.6 1.0
N17 C:LPQ167 4.0 42.5 1.0
CD1 C:PHE119 4.1 49.8 1.0
C23 C:LPQ167 4.1 48.8 1.0
C21 C:LPQ167 4.1 48.7 1.0
C11 C:LPQ167 4.2 43.0 1.0
CB C:VAL127 4.3 34.4 1.0
N9 C:LPQ167 4.4 43.9 1.0
CZ C:PHE124 4.4 27.2 1.0
C31 C:LPQ167 4.5 47.9 1.0
C22 C:LPQ167 4.6 48.6 1.0
CD2 C:PHE124 4.7 27.0 1.0
C36 C:LPQ167 4.7 49.4 1.0
C40 C:LPQ167 4.7 39.8 1.0
C12 C:LPQ167 4.9 42.8 1.0
O C:GLY126 4.9 34.5 1.0
C C:GLY126 4.9 33.1 1.0
C8 C:LPQ167 5.0 43.4 1.0
CG1 C:VAL127 5.0 33.8 1.0
CZ C:PHE119 5.0 49.2 1.0

Chlorine binding site 6 out of 6 in 3oag

Go back to Chlorine Binding Sites List in 3oag
Chlorine binding site 6 out of 6 in the Design and Optimization of New Piperidines As Renin Inhibitors


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Design and Optimization of New Piperidines As Renin Inhibitors within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl167

b:50.6
occ:1.00
 CL37 C:LPQ167 0.0 50.6 1.0
C36 C:LPQ167 1.8 49.4 1.0
C31 C:LPQ167 2.8 47.9 1.0
C35 C:LPQ167 2.8 49.1 1.0
C29 C:LPQ167 3.0 46.8 1.0
CD1 C:PHE119 3.6 49.8 1.0
CG C:PRO118 3.7 52.3 1.0
CE1 C:PHE119 3.9 49.7 1.0
CL27 C:LPQ167 4.0 48.7 1.0
CZ C:PHE124 4.0 27.2 1.0
C32 C:LPQ167 4.1 49.6 1.0
C34 C:LPQ167 4.1 49.2 1.0
CA C:PHE119 4.1 49.9 1.0
CB C:ALA122 4.2 41.3 1.0
C24 C:LPQ167 4.2 48.9 1.0
N C:PHE119 4.2 50.5 1.0
C C:PRO118 4.3 51.0 1.0
CG C:PHE119 4.3 49.6 1.0
CB C:PRO118 4.3 51.7 1.0
O C:PRO118 4.3 50.9 1.0
CE2 C:PHE124 4.4 27.3 1.0
N17 C:LPQ167 4.5 42.5 1.0
C25 C:LPQ167 4.6 48.8 1.0
C33 C:LPQ167 4.6 49.7 1.0
CD C:PRO118 4.6 52.4 1.0
CB C:PHE119 4.7 49.1 1.0
CZ C:PHE119 4.8 49.2 1.0
C41 C:LPQ167 4.9 38.2 1.0
CA C:PRO118 4.9 51.9 1.0

Reference:

O.Corminboeuf, O.Bezencon, C.Grisostomi, L.Remen, S.Richard-Bildstein, D.Bur, L.Prade, P.Hess, P.Strickner, W.Fischli, B.Steiner, A.Treiber. Design and Optimization of New Piperidines As Renin Inhibitors. Bioorg.Med.Chem.Lett. V. 20 6286 2010.
ISSN: ISSN 0960-894X
PubMed: 20843686
DOI: 10.1016/J.BMCL.2010.08.086
Page generated: Sun Jul 21 01:30:37 2024

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