Atomistry » Chlorine » PDB 3o6j-3ohg » 3o9l
Atomistry »
  Chlorine »
    PDB 3o6j-3ohg »
      3o9l »

Chlorine in PDB 3o9l: Design and Optimisation of New Piperidines As Renin Inhibitors

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

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

Protein crystallography data

The structure of Design and Optimisation of New Piperidines As Renin Inhibitors, PDB code: 3o9l was solved by O.Corminboeuf, O.Bezencon, C.Grisostomi, L.Remen, S.Richard-Bildstein, D.Bur, L.Prade, P.Hess, P.Strickner, A.Treiber, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 49.17 / 2.40
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 67.031, 90.366, 120.774, 90.00, 90.00, 90.00
R / Rfree (%) 24.5 / 30.7

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Design and Optimisation of New Piperidines As Renin Inhibitors (pdb code 3o9l). 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 Optimisation of New Piperidines As Renin Inhibitors, PDB code: 3o9l:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6;

Chlorine binding site 1 out of 6 in 3o9l

Go back to Chlorine Binding Sites List in 3o9l
Chlorine binding site 1 out of 6 in the Design and Optimisation 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 Optimisation of New Piperidines As Renin Inhibitors within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl168

b:52.8
occ:1.00
 CL1 A:LPN168 0.0 52.8 1.0
C2 A:LPN168 1.8 51.7 1.0
C4 A:LPN168 2.7 52.0 1.0
C3 A:LPN168 2.8 51.2 1.0
O5 A:LPN168 3.1 48.8 1.0
CG2 A:VAL111 3.2 38.6 1.0
C8 A:LPN168 3.4 45.5 1.0
CB A:TRP45 3.7 36.2 1.0
C A:VAL46 3.8 33.4 1.0
C A:TRP45 3.9 34.9 1.0
O A:TRP45 3.9 34.5 1.0
N A:VAL46 4.0 34.4 1.0
CE A:MET114 4.0 43.8 1.0
C7 A:LPN168 4.0 51.8 1.0
O A:VAL46 4.0 33.9 1.0
C6 A:LPN168 4.0 52.7 1.0
CA A:VAL46 4.0 33.6 1.0
CB A:VAL111 4.1 38.5 1.0
N A:PRO47 4.1 32.7 1.0
O A:ASP125 4.3 34.3 1.0
CD A:PRO47 4.3 32.3 1.0
CA A:TRP45 4.4 35.7 1.0
SD A:MET114 4.4 47.0 1.0
CG A:PRO47 4.6 31.9 1.0
CA A:GLY126 4.6 31.1 1.0
C10 A:LPN168 4.6 52.6 1.0
CG A:TRP45 4.7 38.2 1.0
CA A:PRO47 4.8 32.6 1.0
CG1 A:VAL111 4.9 38.0 1.0
C12 A:LPN168 4.9 42.3 1.0
CE3 A:TRP45 5.0 44.1 1.0

Chlorine binding site 2 out of 6 in 3o9l

Go back to Chlorine Binding Sites List in 3o9l
Chlorine binding site 2 out of 6 in the Design and Optimisation 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 Optimisation of New Piperidines As Renin Inhibitors within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl168

b:55.3
occ:1.00
 CL9 A:LPN168 0.0 55.3 1.0
C6 A:LPN168 1.8 52.7 1.0
C3 A:LPN168 2.7 51.2 1.0
C10 A:LPN168 2.8 52.6 1.0
O13 A:LPN168 2.9 40.4 1.0
O5 A:LPN168 2.9 48.8 1.0
C14 A:LPN168 3.1 40.0 1.0
CE1 A:PHE119 3.4 45.2 1.0
C29 A:LPN168 3.4 33.3 1.0
C16 A:LPN168 3.4 39.3 1.0
CG1 A:VAL127 3.5 28.8 0.5
C30 A:LPN168 3.6 37.8 1.0
C15 A:LPN168 3.8 38.1 1.0
C32 A:LPN168 3.9 31.0 1.0
C8 A:LPN168 3.9 45.5 1.0
CD1 A:PHE119 3.9 45.4 1.0
N27 A:LPN168 4.0 35.9 1.0
C2 A:LPN168 4.0 51.7 1.0
C12 A:LPN168 4.0 42.3 1.0
C7 A:LPN168 4.0 51.8 1.0
CL36 A:LPN168 4.1 44.3 1.0
CG1 A:VAL127 4.1 28.5 0.5
C18 A:LPN168 4.3 38.4 1.0
C4 A:LPN168 4.5 52.0 1.0
CZ A:PHE119 4.5 45.0 1.0
C17 A:LPN168 4.6 39.6 1.0
CB A:VAL127 4.6 29.2 0.5
C33 A:LPN168 4.7 40.4 1.0
CE2 A:PHE124 4.7 39.0 1.0
C31 A:LPN168 4.7 32.5 1.0
CB A:VAL127 4.8 29.2 0.5
C19 A:LPN168 4.8 38.7 1.0
C34 A:LPN168 4.9 41.1 1.0
CG2 A:VAL127 4.9 28.2 0.5

Chlorine binding site 3 out of 6 in 3o9l

Go back to Chlorine Binding Sites List in 3o9l
Chlorine binding site 3 out of 6 in the Design and Optimisation 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 Optimisation of New Piperidines As Renin Inhibitors within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl168

b:44.3
occ:1.00
 CL36 A:LPN168 0.0 44.3 1.0
C34 A:LPN168 1.8 41.1 1.0
C37 A:LPN168 2.7 40.7 1.0
C33 A:LPN168 2.7 40.4 1.0
C30 A:LPN168 3.0 37.8 1.0
CD1 A:PHE119 3.7 45.4 1.0
CG A:PRO118 4.0 41.8 1.0
CE1 A:PHE119 4.0 45.2 1.0
C39 A:LPN168 4.0 39.7 1.0
C35 A:LPN168 4.0 38.5 1.0
CL9 A:LPN168 4.1 55.3 1.0
C10 A:LPN168 4.3 52.6 1.0
CA A:PHE119 4.3 44.3 1.0
CZ A:PHE124 4.3 39.4 1.0
N27 A:LPN168 4.4 35.9 1.0
CG A:PHE119 4.4 44.7 1.0
N A:PHE119 4.5 43.5 1.0
CB A:PRO118 4.5 42.4 1.0
C38 A:LPN168 4.5 37.8 1.0
C A:PRO118 4.5 43.0 1.0
O A:PRO118 4.7 42.7 1.0
C6 A:LPN168 4.7 52.7 1.0
CB A:ALA122 4.7 41.2 1.0
CE2 A:PHE124 4.7 39.0 1.0
C32 A:LPN168 4.8 31.0 1.0
CB A:PHE119 4.9 44.2 1.0
CZ A:PHE119 4.9 45.0 1.0
C29 A:LPN168 5.0 33.3 1.0
CD A:PRO118 5.0 42.0 1.0

Chlorine binding site 4 out of 6 in 3o9l

Go back to Chlorine Binding Sites List in 3o9l
Chlorine binding site 4 out of 6 in the Design and Optimisation 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 Optimisation of New Piperidines As Renin Inhibitors within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl167

b:48.1
occ:1.00
 CL1 C:LPN167 0.0 48.1 1.0
C2 C:LPN167 1.8 44.6 1.0
C3 C:LPN167 2.7 43.4 1.0
C4 C:LPN167 2.8 45.0 1.0
O5 C:LPN167 2.8 41.6 1.0
CG2 C:VAL111 3.5 46.2 1.0
CE C:MET114 3.5 48.5 1.0
C8 C:LPN167 3.6 37.7 1.0
N C:PRO47 3.6 36.2 1.0
CB C:VAL111 3.6 46.4 1.0
CG C:PRO47 3.8 35.9 1.0
C C:VAL46 3.8 36.2 1.0
CD C:PRO47 3.8 36.1 1.0
C6 C:LPN167 4.0 43.0 1.0
CG1 C:VAL111 4.0 46.7 1.0
SD C:MET114 4.1 49.6 1.0
C7 C:LPN167 4.1 46.1 1.0
CA C:PRO47 4.1 36.8 1.0
CA C:VAL46 4.2 36.0 1.0
O C:ASP125 4.2 33.8 1.0
CB C:PRO47 4.4 36.2 1.0
O C:VAL46 4.4 36.4 1.0
CB C:TRP45 4.5 35.5 1.0
N C:VAL46 4.5 35.5 1.0
C10 C:LPN167 4.6 44.7 1.0
C C:TRP45 4.7 35.6 1.0
O C:TRP45 4.9 35.7 1.0
C12 C:LPN167 4.9 34.1 1.0

Chlorine binding site 5 out of 6 in 3o9l

Go back to Chlorine Binding Sites List in 3o9l
Chlorine binding site 5 out of 6 in the Design and Optimisation 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 Optimisation of New Piperidines As Renin Inhibitors within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl167

b:44.0
occ:1.00
 CL9 C:LPN167 0.0 44.0 1.0
C6 C:LPN167 1.8 43.0 1.0
C10 C:LPN167 2.7 44.7 1.0
C3 C:LPN167 2.8 43.4 1.0
C12 C:LPN167 2.8 34.1 1.0
O5 C:LPN167 3.1 41.6 1.0
C8 C:LPN167 3.5 37.7 1.0
C29 C:LPN167 3.7 29.8 1.0
CE2 C:PHE124 3.7 30.7 1.0
CE1 C:PHE119 3.9 46.8 1.0
O13 C:LPN167 4.0 33.6 1.0
CD1 C:PHE119 4.0 45.5 1.0
C2 C:LPN167 4.0 44.6 1.0
C7 C:LPN167 4.1 46.1 1.0
C14 C:LPN167 4.1 32.2 1.0
C15 C:LPN167 4.2 30.0 1.0
C30 C:LPN167 4.3 30.9 1.0
C32 C:LPN167 4.3 30.2 1.0
CG1 C:VAL127 4.4 30.7 1.0
CL36 C:LPN167 4.5 42.1 1.0
CB C:VAL127 4.5 31.7 1.0
N27 C:LPN167 4.5 29.6 1.0
CZ C:PHE124 4.6 30.7 1.0
C4 C:LPN167 4.6 45.0 1.0
CD2 C:PHE124 4.6 31.9 1.0
C16 C:LPN167 4.8 32.6 1.0
C C:GLY126 4.9 31.7 1.0
C31 C:LPN167 4.9 30.4 1.0
O C:GLY126 4.9 31.3 1.0
C17 C:LPN167 4.9 32.4 1.0

Chlorine binding site 6 out of 6 in 3o9l

Go back to Chlorine Binding Sites List in 3o9l
Chlorine binding site 6 out of 6 in the Design and Optimisation 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 Optimisation of New Piperidines As Renin Inhibitors within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl167

b:42.1
occ:1.00
 CL36 C:LPN167 0.0 42.1 1.0
C34 C:LPN167 1.8 34.3 1.0
C37 C:LPN167 2.8 31.7 1.0
C33 C:LPN167 2.8 32.4 1.0
C30 C:LPN167 3.1 30.9 1.0
CD1 C:PHE119 3.7 45.5 1.0
CB C:ALA122 3.8 37.7 1.0
CZ C:PHE124 3.9 30.7 1.0
CG C:PRO118 4.0 41.1 1.0
C39 C:LPN167 4.1 32.0 1.0
CE1 C:PHE119 4.1 46.8 1.0
CA C:PHE119 4.1 42.6 1.0
C35 C:LPN167 4.1 29.6 1.0
O C:PRO118 4.2 41.3 1.0
C C:PRO118 4.2 42.0 1.0
CB C:PRO118 4.3 41.7 1.0
CE2 C:PHE124 4.3 30.7 1.0
N C:PHE119 4.3 42.1 1.0
CL9 C:LPN167 4.5 44.0 1.0
N27 C:LPN167 4.5 29.6 1.0
CG C:PHE119 4.5 44.4 1.0
C38 C:LPN167 4.6 31.9 1.0
C10 C:LPN167 4.8 44.7 1.0
CB C:PHE119 4.8 43.0 1.0
CE1 C:PHE124 4.8 33.2 1.0
C29 C:LPN167 4.9 29.8 1.0
CA C:PRO118 4.9 42.1 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 01:28:38 2024

Last articles

Zn in 9JPJ
Zn in 9JP7
Zn in 9JPK
Zn in 9JPL
Zn in 9GN6
Zn in 9GN7
Zn in 9GKU
Zn in 9GKW
Zn in 9GKX
Zn in 9GL0
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy