Atomistry » Fluorine » PDB 3fls-3g70 » 3g70
Atomistry »
  Fluorine »
    PDB 3fls-3g70 »
      3g70 »

Fluorine 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:

Chlorine (Cl) 6 atoms

Fluorine Binding Sites:

The binding sites of Fluorine 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 Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Design and Preparation of Potent, Non-Peptidic, Bioavailable Renin Inhibitors, PDB code: 3g70:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in 3g70

Go back to Fluorine Binding Sites List in 3g70
Fluorine binding site 1 out of 4 in the Design and Preparation of Potent, Non-Peptidic, Bioavailable Renin Inhibitors


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F 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:F342

b:40.2
occ:1.00
F1 A:A5T342 0.0 40.2 1.0
C6 A:A5T342 1.3 40.0 1.0
C9 A:A5T342 2.3 39.8 1.0
C3 A:A5T342 2.4 39.2 1.0
C8 A:A5T342 2.7 36.5 1.0
O5 A:A5T342 2.9 38.9 1.0
CE2 A:PHE124 3.4 25.4 1.0
CG2 A:VAL127 3.4 14.2 0.5
C7 A:A5T342 3.6 39.4 1.0
C2 A:A5T342 3.6 39.0 1.0
CE1 A:PHE119 3.8 27.9 1.0
C28 A:A5T342 3.8 30.0 1.0
CD1 A:PHE119 3.8 26.1 1.0
CZ A:PHE124 4.0 22.6 1.0
C4 A:A5T342 4.1 38.5 1.0
C31 A:A5T342 4.1 25.8 1.0
CLR3 A:A5T342 4.1 40.1 1.0
C10 A:A5T342 4.1 37.0 1.0
C29 A:A5T342 4.2 36.9 1.0
CD2 A:PHE124 4.4 24.9 1.0
N26 A:A5T342 4.5 31.0 1.0
CG1 A:VAL127 4.6 19.6 0.5
CB A:VAL127 4.6 21.0 0.5
O A:GLY126 4.7 22.1 1.0
C13 A:A5T342 4.7 31.2 1.0
C14 A:A5T342 4.7 29.4 1.0
CB A:VAL127 4.8 16.8 0.5
C A:GLY126 4.8 22.1 1.0
C12 A:A5T342 4.9 31.5 1.0
C33 A:A5T342 5.0 39.0 1.0
C32 A:A5T342 5.0 38.4 1.0
C30 A:A5T342 5.0 26.1 1.0

Fluorine binding site 2 out of 4 in 3g70

Go back to Fluorine Binding Sites List in 3g70
Fluorine binding site 2 out of 4 in the Design and Preparation of Potent, Non-Peptidic, Bioavailable Renin Inhibitors


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F 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:F342

b:38.5
occ:1.00
F2 A:A5T342 0.0 38.5 1.0
C4 A:A5T342 1.3 38.5 1.0
C7 A:A5T342 2.3 39.4 1.0
C2 A:A5T342 2.4 39.0 1.0
O A:ASP125 3.0 22.9 1.0
CL11 A:A5T342 3.1 42.6 1.0
ND1 A:HIS61 3.5 28.2 1.0
CE A:MET114 3.6 29.5 1.0
C9 A:A5T342 3.6 39.8 1.0
C3 A:A5T342 3.6 39.2 1.0
CG A:PRO47 3.6 22.1 1.0
CG A:HIS61 3.8 26.2 1.0
C A:ASP125 3.9 24.6 1.0
CE1 A:HIS61 4.0 29.3 1.0
O A:ALA57 4.0 38.5 1.0
C6 A:A5T342 4.1 40.0 1.0
SD A:MET114 4.1 32.3 1.0
CB A:HIS61 4.2 23.2 1.0
CA A:ASP125 4.3 23.3 1.0
CD2 A:HIS61 4.4 27.1 1.0
NE2 A:HIS61 4.5 27.6 1.0
CD A:PRO47 4.5 19.9 1.0
CB A:PRO47 4.5 20.2 1.0
O A:PHE124 4.6 25.5 1.0
O5 A:A5T342 4.8 38.9 1.0
C A:ALA57 4.9 34.5 1.0

Fluorine binding site 3 out of 4 in 3g70

Go back to Fluorine Binding Sites List in 3g70
Fluorine binding site 3 out of 4 in the Design and Preparation of Potent, Non-Peptidic, Bioavailable Renin Inhibitors


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F 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
B:F342

b:40.9
occ:1.00
F1 B:A5T342 0.0 40.9 1.0
C6 B:A5T342 1.3 42.5 1.0
C9 B:A5T342 2.3 42.4 1.0
C3 B:A5T342 2.4 42.1 1.0
O5 B:A5T342 2.8 41.5 1.0
C8 B:A5T342 3.1 37.8 1.0
CE2 B:PHE124 3.1 22.9 1.0
CG2 B:VAL127 3.5 26.2 1.0
C7 B:A5T342 3.6 41.9 1.0
C2 B:A5T342 3.6 42.3 1.0
CLR3 B:A5T342 3.9 41.8 1.0
CD1 B:PHE119 3.9 31.7 1.0
CD2 B:PHE124 4.0 21.9 1.0
CZ B:PHE124 4.0 23.1 1.0
C31 B:A5T342 4.1 26.2 1.0
C4 B:A5T342 4.1 42.6 1.0
CE1 B:PHE119 4.1 32.5 1.0
C28 B:A5T342 4.1 28.4 1.0
C10 B:A5T342 4.2 34.3 1.0
C29 B:A5T342 4.4 35.2 1.0
O B:GLY126 4.6 22.6 1.0
C B:GLY126 4.6 24.4 1.0
N26 B:A5T342 4.8 30.7 1.0
C13 B:A5T342 4.8 33.2 1.0
CA B:GLY126 4.8 24.2 1.0
C12 B:A5T342 4.9 33.7 1.0
CB B:VAL127 4.9 24.7 1.0
C33 B:A5T342 5.0 40.6 1.0
C14 B:A5T342 5.0 31.7 1.0

Fluorine binding site 4 out of 4 in 3g70

Go back to Fluorine Binding Sites List in 3g70
Fluorine binding site 4 out of 4 in the Design and Preparation of Potent, Non-Peptidic, Bioavailable Renin Inhibitors


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F 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:F342

b:42.2
occ:1.00
F2 B:A5T342 0.0 42.2 1.0
C4 B:A5T342 1.4 42.6 1.0
C7 B:A5T342 2.3 41.9 1.0
C2 B:A5T342 2.4 42.3 1.0
CL11 B:A5T342 3.1 44.2 1.0
O B:ASP125 3.2 31.1 1.0
CE B:MET114 3.4 40.8 1.0
ND1 B:HIS61 3.5 31.7 1.0
C9 B:A5T342 3.6 42.4 1.0
C3 B:A5T342 3.7 42.1 1.0
CG B:PRO47 3.7 29.5 1.0
SD B:MET114 3.8 41.5 1.0
O B:ALA57 3.8 48.8 1.0
CG B:HIS61 3.8 30.7 1.0
C B:ASP125 4.0 28.1 1.0
CE1 B:HIS61 4.1 30.1 1.0
CB B:HIS61 4.1 31.7 1.0
C6 B:A5T342 4.1 42.5 1.0
CB B:PRO47 4.4 31.0 1.0
CA B:ASP125 4.4 28.4 1.0
CD2 B:HIS61 4.5 30.6 1.0
CD B:PRO47 4.6 31.1 1.0
NE2 B:HIS61 4.6 29.8 1.0
C B:ALA57 4.8 45.8 1.0
O B:PHE119 4.8 34.0 1.0
O5 B:A5T342 4.8 41.5 1.0
O B:PHE124 4.8 26.3 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: Sun Dec 13 11:46:37 2020

Last articles

Zn in 7VD8
Zn in 7V1R
Zn in 7V1Q
Zn in 7VPF
Zn in 7T85
Zn in 7T5F
Zn in 7NF9
Zn in 7M4M
Zn in 7M4O
Zn in 7M4N
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy