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Chlorine in PDB 3g72: 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: 3g72 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) 30.82 / 1.90
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 64.788, 87.525, 116.986, 90.00, 90.00, 90.00
R / Rfree (%) 18.3 / 23.5

Other elements in 3g72:

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 3g72). 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: 3g72:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6;

Chlorine binding site 1 out of 6 in 3g72

Go back to Chlorine Binding Sites List in 3g72
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:Cl343

b:29.6
occ:1.00
 CLA A:A6T343 0.0 29.6 1.0
C36 A:A6T343 1.8 29.4 1.0
C33 A:A6T343 2.7 27.4 1.0
C38 A:A6T343 2.8 30.9 1.0
CLR3 A:A6T343 3.1 33.1 1.0
NE2 A:GLN19 3.5 25.0 1.0
N A:ALA122 3.6 29.5 1.0
CA A:ALA122 3.6 26.8 1.0
O A:PRO118 3.7 26.2 1.0
CB A:ALA122 3.8 23.2 1.0
C A:LEU121 4.0 31.5 1.0
C32 A:A6T343 4.0 28.1 1.0
C37 A:A6T343 4.0 30.1 1.0
CD A:GLN19 4.0 23.8 1.0
CB A:PRO118 4.2 27.9 1.0
O A:HOH615 4.2 73.6 1.0
O A:LEU121 4.3 32.0 1.0
O A:HOH389 4.3 23.9 1.0
C A:PRO118 4.4 25.9 1.0
C34 A:A6T343 4.5 30.7 1.0
CE1 A:PHE124 4.5 17.2 1.0
CB A:LEU121 4.5 30.7 1.0
CG A:GLN19 4.6 26.1 1.0
O A:HOH588 4.6 35.2 1.0
CZ A:PHE124 4.6 21.4 1.0
OE1 A:GLN19 4.6 25.9 1.0
CA A:LEU121 4.8 30.2 1.0
CG A:PRO118 4.8 26.7 1.0
CA A:PRO118 5.0 27.2 1.0

Chlorine binding site 2 out of 6 in 3g72

Go back to Chlorine Binding Sites List in 3g72
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:Cl343

b:33.1
occ:1.00
 CLR3 A:A6T343 0.0 33.1 1.0
C33 A:A6T343 1.8 27.4 1.0
C32 A:A6T343 2.7 28.1 1.0
C36 A:A6T343 2.7 29.4 1.0
C29 A:A6T343 2.9 26.9 1.0
CLA A:A6T343 3.1 29.6 1.0
CD1 A:PHE119 3.4 23.8 1.0
CE1 A:PHE119 3.7 25.4 1.0
CG A:PRO118 3.8 26.7 1.0
CB A:ALA122 4.0 23.2 1.0
CZ A:PHE124 4.0 21.4 1.0
F1 A:A6T343 4.0 35.7 1.0
C34 A:A6T343 4.0 30.7 1.0
C38 A:A6T343 4.0 30.9 1.0
C9 A:A6T343 4.1 31.9 1.0
CA A:PHE119 4.1 25.3 1.0
O A:PRO118 4.1 26.2 1.0
C A:PRO118 4.1 25.9 1.0
CB A:PRO118 4.2 27.9 1.0
N A:PHE119 4.2 27.0 1.0
CG A:PHE119 4.3 27.4 1.0
N26 A:A6T343 4.4 25.0 1.0
C6 A:A6T343 4.5 33.7 1.0
C37 A:A6T343 4.5 30.1 1.0
CE2 A:PHE124 4.6 20.5 1.0
CB A:PHE119 4.7 26.1 1.0
CZ A:PHE119 4.7 28.3 1.0
CA A:PRO118 4.8 27.2 1.0
CE1 A:PHE124 4.8 17.2 1.0
CA A:ALA122 4.9 26.8 1.0
CD A:PRO118 4.9 27.5 1.0
N A:ALA122 5.0 29.5 1.0

Chlorine binding site 3 out of 6 in 3g72

Go back to Chlorine Binding Sites List in 3g72
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:Cl343

b:37.0
occ:1.00
 CL11 A:A6T343 0.0 37.0 1.0
C2 A:A6T343 1.8 32.6 1.0
C3 A:A6T343 2.7 33.8 1.0
C4 A:A6T343 2.8 33.1 1.0
O5 A:A6T343 2.8 33.8 1.0
F2 A:A6T343 3.1 36.5 1.0
O A:ASP125 3.3 24.7 1.0
CG2 A:VAL111 3.6 26.7 1.0
N A:PRO47 3.6 22.7 1.0
CG A:PRO47 3.7 23.7 1.0
CD A:PRO47 3.7 21.5 1.0
CE A:MET114 3.8 37.6 1.0
C8 A:A6T343 3.8 31.5 1.0
SD A:MET114 3.9 33.2 1.0
C A:VAL46 3.9 20.7 1.0
C6 A:A6T343 4.0 33.7 1.0
CB A:VAL111 4.1 26.1 1.0
CA A:PRO47 4.1 22.8 1.0
C7 A:A6T343 4.1 31.6 1.0
CB A:PRO47 4.3 20.2 1.0
CA A:VAL46 4.3 24.6 1.0
C A:ASP125 4.4 23.0 1.0
O A:VAL46 4.5 21.4 1.0
CA A:GLY126 4.5 22.2 1.0
C9 A:A6T343 4.6 31.9 1.0
C10 A:A6T343 4.6 32.4 1.0
CG1 A:VAL111 4.6 27.6 1.0
O A:TRP45 4.8 22.4 1.0
N A:VAL46 4.8 20.9 1.0
C A:TRP45 4.9 23.1 1.0
CB A:TRP45 5.0 26.6 1.0
N A:GLY126 5.0 20.9 1.0

Chlorine binding site 4 out of 6 in 3g72

Go back to Chlorine Binding Sites List in 3g72
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:Cl343

b:34.1
occ:1.00
 CLA B:A6T343 0.0 34.1 1.0
C36 B:A6T343 1.8 33.5 1.0
C33 B:A6T343 2.7 32.6 1.0
C38 B:A6T343 2.8 33.3 1.0
CLR3 B:A6T343 3.0 35.6 1.0
CA B:ALA122 3.6 27.0 1.0
NE2 B:GLN19 3.6 25.6 1.0
CB B:ALA122 3.8 20.7 1.0
O B:PRO118 3.8 27.5 1.0
N B:ALA122 3.8 29.0 1.0
C32 B:A6T343 4.0 33.0 1.0
C37 B:A6T343 4.1 32.8 1.0
CB B:PRO118 4.1 32.3 1.0
CD B:GLN19 4.1 24.6 1.0
C B:LEU121 4.2 32.5 1.0
O B:LEU121 4.2 30.7 1.0
CZ B:PHE124 4.3 20.4 1.0
O B:HOH344 4.4 17.6 1.0
C B:PRO118 4.5 30.6 1.0
CE1 B:PHE124 4.5 24.9 1.0
OE1 B:GLN19 4.6 24.8 1.0
C34 B:A6T343 4.6 33.0 1.0
CG B:GLN19 4.8 24.9 1.0
CG B:PRO118 4.8 31.9 1.0
CA B:PRO118 4.9 30.8 1.0
C B:ALA122 5.0 25.8 1.0

Chlorine binding site 5 out of 6 in 3g72

Go back to Chlorine Binding Sites List in 3g72
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:Cl343

b:35.6
occ:1.00
 CLR3 B:A6T343 0.0 35.6 1.0
C33 B:A6T343 1.8 32.6 1.0
C36 B:A6T343 2.7 33.5 1.0
C32 B:A6T343 2.8 33.0 1.0
C29 B:A6T343 3.0 30.6 1.0
CLA B:A6T343 3.0 34.1 1.0
CD1 B:PHE119 3.5 26.9 1.0
CG B:PRO118 3.6 31.9 1.0
F1 B:A6T343 3.8 36.4 1.0
CE1 B:PHE119 3.9 26.2 1.0
CB B:PRO118 3.9 32.3 1.0
CZ B:PHE124 3.9 20.4 1.0
CB B:ALA122 3.9 20.7 1.0
C38 B:A6T343 4.0 33.3 1.0
C34 B:A6T343 4.1 33.0 1.0
CA B:PHE119 4.1 27.5 1.0
C9 B:A6T343 4.1 35.5 1.0
C B:PRO118 4.2 30.6 1.0
CE2 B:PHE124 4.3 21.1 1.0
O B:PRO118 4.3 27.5 1.0
CG B:PHE119 4.3 27.6 1.0
N B:PHE119 4.4 28.5 1.0
C6 B:A6T343 4.4 35.0 1.0
N26 B:A6T343 4.4 30.1 1.0
C37 B:A6T343 4.6 32.8 1.0
CB B:PHE119 4.7 25.1 1.0
CA B:PRO118 4.8 30.8 1.0
CA B:ALA122 4.8 27.0 1.0
CZ B:PHE119 4.9 27.2 1.0
CE1 B:PHE124 4.9 24.9 1.0
CD B:PRO118 5.0 32.0 1.0

Chlorine binding site 6 out of 6 in 3g72

Go back to Chlorine Binding Sites List in 3g72
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:Cl343

b:37.9
occ:1.00
 CL11 B:A6T343 0.0 37.9 1.0
C2 B:A6T343 1.8 34.2 1.0
C3 B:A6T343 2.7 34.5 1.0
C4 B:A6T343 2.8 35.1 1.0
O5 B:A6T343 2.9 30.7 1.0
F2 B:A6T343 2.9 36.1 1.0
O B:ASP125 3.4 25.4 1.0
CE B:MET114 3.5 42.3 1.0
CG2 B:VAL111 3.6 30.4 1.0
C8 B:A6T343 3.7 30.6 1.0
SD B:MET114 3.8 38.4 1.0
CB B:VAL111 3.9 29.9 1.0
N B:PRO47 3.9 27.1 1.0
C6 B:A6T343 4.0 35.0 1.0
C7 B:A6T343 4.1 34.8 1.0
CG B:PRO47 4.1 27.0 1.0
C B:VAL46 4.1 27.7 1.0
CD B:PRO47 4.1 27.0 1.0
CG1 B:VAL111 4.2 27.2 1.0
CA B:PRO47 4.4 27.9 1.0
C10 B:A6T343 4.4 27.3 1.0
CA B:VAL46 4.4 27.6 1.0
C B:ASP125 4.5 22.7 1.0
C9 B:A6T343 4.6 35.5 1.0
O B:VAL46 4.6 27.6 1.0
CB B:PRO47 4.6 28.1 1.0
CA B:GLY126 4.7 23.3 1.0
N B:VAL46 4.8 27.7 1.0
CB B:TRP45 4.9 29.7 1.0
O B:TRP45 4.9 21.5 1.0
C B:TRP45 4.9 25.2 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 20:09:51 2024

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