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Chlorine in PDB 3g70: Design and Preparation of Potent, Non-Peptidic, Bioavailable Renin Inhibitors

Enzymatic activity of Design and Preparation of Potent, Non-Peptidic, Bioavailable Renin Inhibitors

All present enzymatic activity of Design and Preparation of Potent, Non-Peptidic, Bioavailable Renin Inhibitors:
3.4.23.15;

Protein crystallography data

The structure of Design and Preparation of Potent, Non-Peptidic, Bioavailable Renin Inhibitors, PDB code: 3g70 was solved by O.Bezencon, D.Bur, L.Prade, T.Weller, C.Boss, W.Fischli, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 36.98 / 2.00
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 65.730, 89.460, 118.370, 90.00, 90.00, 90.00
R / Rfree (%) 19.6 / 26.3

Other elements in 3g70:

The structure of Design and Preparation of Potent, Non-Peptidic, Bioavailable Renin Inhibitors also contains other interesting chemical elements:

Fluorine (F) 4 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Design and Preparation of Potent, Non-Peptidic, Bioavailable Renin Inhibitors (pdb code 3g70). 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 Preparation of Potent, Non-Peptidic, Bioavailable Renin Inhibitors, PDB code: 3g70:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6;

Chlorine binding site 1 out of 6 in 3g70

Go back to Chlorine Binding Sites List in 3g70
Chlorine binding site 1 out of 6 in the Design and Preparation of Potent, Non-Peptidic, Bioavailable 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 Preparation of Potent, Non-Peptidic, Bioavailable Renin Inhibitors within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl342

b:43.3
occ:1.00
 CLA A:A5T342 0.0 43.3 1.0
C36 A:A5T342 1.8 39.3 1.0
C33 A:A5T342 2.7 39.0 1.0
C38 A:A5T342 2.8 38.8 1.0
CLR3 A:A5T342 3.1 40.1 1.0
NE2 A:GLN19 3.5 22.5 1.0
CA A:ALA122 3.6 21.1 1.0
N A:ALA122 3.7 25.6 1.0
CB A:ALA122 3.9 20.4 1.0
O A:PRO118 4.0 29.6 1.0
CD A:GLN19 4.0 23.0 1.0
C32 A:A5T342 4.0 38.4 1.0
C37 A:A5T342 4.1 39.5 1.0
C A:LEU121 4.1 28.9 1.0
O A:HOH401 4.3 31.1 1.0
O A:LEU121 4.4 27.2 1.0
CB A:PRO118 4.4 26.8 1.0
CE1 A:PHE124 4.5 23.4 1.0
OE1 A:GLN19 4.5 22.5 1.0
CG A:GLN19 4.6 21.4 1.0
C34 A:A5T342 4.6 40.1 1.0
CZ A:PHE124 4.6 22.6 1.0
CB A:LEU121 4.7 33.9 1.0
C A:PRO118 4.7 28.4 1.0
O A:HOH380 4.8 40.9 1.0
CA A:LEU121 4.9 30.8 1.0

Chlorine binding site 2 out of 6 in 3g70

Go back to Chlorine Binding Sites List in 3g70
Chlorine binding site 2 out of 6 in the Design and Preparation of Potent, Non-Peptidic, Bioavailable 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 Preparation of Potent, Non-Peptidic, Bioavailable Renin Inhibitors within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl342

b:40.1
occ:1.00
 CLR3 A:A5T342 0.0 40.1 1.0
C33 A:A5T342 1.8 39.0 1.0
C36 A:A5T342 2.7 39.3 1.0
C32 A:A5T342 2.8 38.4 1.0
C29 A:A5T342 3.0 36.9 1.0
CLA A:A5T342 3.1 43.3 1.0
CD1 A:PHE119 3.4 26.1 1.0
CE1 A:PHE119 3.6 27.9 1.0
CG A:PRO118 3.8 26.8 1.0
CB A:ALA122 4.0 20.4 1.0
C38 A:A5T342 4.1 38.8 1.0
C34 A:A5T342 4.1 40.1 1.0
F1 A:A5T342 4.1 40.2 1.0
CZ A:PHE124 4.1 22.6 1.0
CA A:PHE119 4.2 27.5 1.0
C9 A:A5T342 4.2 39.8 1.0
CB A:PRO118 4.2 26.8 1.0
C A:PRO118 4.3 28.4 1.0
N A:PHE119 4.3 26.2 1.0
O A:PRO118 4.3 29.6 1.0
CG A:PHE119 4.3 26.5 1.0
N26 A:A5T342 4.4 31.0 1.0
C6 A:A5T342 4.6 40.0 1.0
C37 A:A5T342 4.6 39.5 1.0
CZ A:PHE119 4.7 27.5 1.0
CE2 A:PHE124 4.7 25.4 1.0
CB A:PHE119 4.8 26.2 1.0
C31 A:A5T342 4.8 25.8 1.0
C28 A:A5T342 4.8 30.0 1.0
CD A:PRO118 4.9 28.6 1.0
CA A:PRO118 4.9 26.9 1.0
CA A:ALA122 4.9 21.1 1.0
CE1 A:PHE124 4.9 23.4 1.0

Chlorine binding site 3 out of 6 in 3g70

Go back to Chlorine Binding Sites List in 3g70
Chlorine binding site 3 out of 6 in the Design and Preparation of Potent, Non-Peptidic, Bioavailable 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 Preparation of Potent, Non-Peptidic, Bioavailable Renin Inhibitors within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl342

b:42.6
occ:1.00
 CL11 A:A5T342 0.0 42.6 1.0
C2 A:A5T342 1.8 39.0 1.0
C3 A:A5T342 2.7 39.2 1.0
C4 A:A5T342 2.8 38.5 1.0
O5 A:A5T342 2.8 38.9 1.0
F2 A:A5T342 3.1 38.5 1.0
O A:ASP125 3.5 22.9 1.0
CG2 A:VAL111 3.6 23.5 1.0
CE A:MET114 3.7 29.5 1.0
N A:PRO47 3.9 20.9 1.0
CG A:PRO47 4.0 22.1 1.0
SD A:MET114 4.0 32.3 1.0
CD A:PRO47 4.0 19.9 1.0
C6 A:A5T342 4.0 40.0 1.0
C8 A:A5T342 4.1 36.5 1.0
CB A:VAL111 4.1 21.2 1.0
C7 A:A5T342 4.1 39.4 1.0
C A:VAL46 4.1 20.1 1.0
CA A:PRO47 4.3 21.6 1.0
CB A:PRO47 4.5 20.2 1.0
C10 A:A5T342 4.5 37.0 1.0
CA A:VAL46 4.5 22.0 1.0
CG1 A:VAL111 4.6 24.3 1.0
C9 A:A5T342 4.6 39.8 1.0
O A:VAL46 4.6 21.1 1.0
C A:ASP125 4.7 24.6 1.0
CA A:GLY126 4.7 22.4 1.0
O A:TRP45 4.8 23.6 1.0
CB A:TRP45 4.9 25.4 1.0
N A:VAL46 4.9 22.8 1.0
C A:TRP45 4.9 21.6 1.0

Chlorine binding site 4 out of 6 in 3g70

Go back to Chlorine Binding Sites List in 3g70
Chlorine binding site 4 out of 6 in the Design and Preparation of Potent, Non-Peptidic, Bioavailable 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 Preparation of Potent, Non-Peptidic, Bioavailable Renin Inhibitors within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl342

b:43.3
occ:1.00
 CLA B:A5T342 0.0 43.3 1.0
C36 B:A5T342 1.8 41.5 1.0
C33 B:A5T342 2.7 40.6 1.0
C38 B:A5T342 2.8 38.0 1.0
CLR3 B:A5T342 3.1 41.8 1.0
CB B:ALA122 3.6 27.8 1.0
CA B:ALA122 3.7 30.1 1.0
NE2 B:GLN19 3.8 28.7 1.0
O B:PRO118 3.9 31.9 1.0
N B:ALA122 4.0 31.0 1.0
C32 B:A5T342 4.0 40.1 1.0
C37 B:A5T342 4.1 40.1 1.0
CD B:GLN19 4.1 25.1 1.0
CZ B:PHE124 4.3 23.1 1.0
CB B:PRO118 4.3 34.4 1.0
C B:LEU121 4.4 35.9 1.0
O B:LEU121 4.4 35.8 1.0
CE1 B:PHE124 4.4 23.0 1.0
O B:HOH347 4.4 19.9 1.0
CG B:GLN19 4.6 25.1 1.0
C34 B:A5T342 4.6 39.8 1.0
OE1 B:GLN19 4.6 27.1 1.0
C B:PRO118 4.7 32.3 1.0
CG B:PRO118 4.7 35.7 1.0

Chlorine binding site 5 out of 6 in 3g70

Go back to Chlorine Binding Sites List in 3g70
Chlorine binding site 5 out of 6 in the Design and Preparation of Potent, Non-Peptidic, Bioavailable 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 Preparation of Potent, Non-Peptidic, Bioavailable Renin Inhibitors within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl342

b:41.8
occ:1.00
 CLR3 B:A5T342 0.0 41.8 1.0
C33 B:A5T342 1.8 40.6 1.0
C36 B:A5T342 2.7 41.5 1.0
C32 B:A5T342 2.8 40.1 1.0
C29 B:A5T342 3.0 35.2 1.0
CLA B:A5T342 3.1 43.3 1.0
CD1 B:PHE119 3.6 31.7 1.0
CZ B:PHE124 3.8 23.1 1.0
F1 B:A5T342 3.9 40.9 1.0
CG B:PRO118 3.9 35.7 1.0
CB B:ALA122 3.9 27.8 1.0
CE1 B:PHE119 4.0 32.5 1.0
C38 B:A5T342 4.1 38.0 1.0
C34 B:A5T342 4.1 39.8 1.0
C9 B:A5T342 4.1 42.4 1.0
CA B:PHE119 4.2 30.4 1.0
CE2 B:PHE124 4.3 22.9 1.0
O B:PRO118 4.3 31.9 1.0
N26 B:A5T342 4.4 30.7 1.0
C B:PRO118 4.4 32.3 1.0
C6 B:A5T342 4.4 42.5 1.0
CG B:PHE119 4.4 30.5 1.0
CB B:PRO118 4.5 34.4 1.0
N B:PHE119 4.5 30.2 1.0
C31 B:A5T342 4.5 26.2 1.0
C37 B:A5T342 4.6 40.1 1.0
C28 B:A5T342 4.8 28.4 1.0
CB B:PHE119 4.8 30.9 1.0
CD B:PRO118 4.8 34.0 1.0
CE1 B:PHE124 4.8 23.0 1.0
CA B:ALA122 5.0 30.1 1.0

Chlorine binding site 6 out of 6 in 3g70

Go back to Chlorine Binding Sites List in 3g70
Chlorine binding site 6 out of 6 in the Design and Preparation of Potent, Non-Peptidic, Bioavailable 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 Preparation of Potent, Non-Peptidic, Bioavailable Renin Inhibitors within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl342

b:44.2
occ:1.00
 CL11 B:A5T342 0.0 44.2 1.0
C2 B:A5T342 1.8 42.3 1.0
C3 B:A5T342 2.8 42.1 1.0
C4 B:A5T342 2.8 42.6 1.0
O5 B:A5T342 3.0 41.5 1.0
F2 B:A5T342 3.1 42.2 1.0
O B:ASP125 3.4 31.1 1.0
CG2 B:VAL111 3.6 32.2 1.0
CE B:MET114 3.7 40.8 1.0
C8 B:A5T342 3.7 37.8 1.0
N B:PRO47 3.9 29.1 1.0
SD B:MET114 3.9 41.5 1.0
CB B:VAL111 3.9 32.4 1.0
CD B:PRO47 4.0 31.1 1.0
CG B:PRO47 4.0 29.5 1.0
C6 B:A5T342 4.0 42.5 1.0
C B:VAL46 4.1 30.4 1.0
C7 B:A5T342 4.1 41.9 1.0
CG1 B:VAL111 4.3 29.2 1.0
CA B:PRO47 4.3 30.6 1.0
CB B:PRO47 4.3 31.0 1.0
CA B:VAL46 4.5 29.1 1.0
C B:ASP125 4.5 28.1 1.0
O B:VAL46 4.6 29.5 1.0
C10 B:A5T342 4.6 34.3 1.0
C9 B:A5T342 4.6 42.4 1.0
CA B:GLY126 4.7 24.2 1.0
O B:TRP45 4.8 23.7 1.0
N B:VAL46 4.9 25.8 1.0
CB B:TRP45 4.9 30.8 1.0
C B:TRP45 4.9 26.4 1.0

Reference:

O.Bezencon, D.Bur, T.Weller, S.Richard-Bildstein, L.Remen, T.Sifferlen, O.Corminboeuf, C.Grisostomi, C.Boss, L.Prade, S.Delahaye, A.Treiber, P.Strickner, C.Binkert, P.Hess, B.Steiner, W.Fischli. Design and Preparation of Potent, Nonpeptidic, Bioavailable Renin Inhibitors J.Med.Chem. V. 52 3689 2009.
ISSN: ISSN 0022-2623
PubMed: 19358611
DOI: 10.1021/JM900022F
Page generated: Sat Jul 20 20:04:32 2024

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