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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

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