Atomistry » Chlorine » PDB 3fzy-3g72 » 3g72
Atomistry »
  Chlorine »
    PDB 3fzy-3g72 »
      3g72 »

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: Fri Jul 11 05:32:27 2025

Last articles

Mn in 7C4B
Mn in 7C43
Mn in 7C47
Mn in 7BVR
Mn in 7BUJ
Mn in 7BVS
Mn in 7BOP
Mn in 7BMF
Mn in 7BMJ
Mn in 7BR4
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy