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Fluorine 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:

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 3g72). 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: 3g72:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in 3g72

Go back to Fluorine Binding Sites List in 3g72
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:F343

b:35.7
occ:1.00
 F1 A:A6T343 0.0 35.7 1.0
C6 A:A6T343 1.3 33.7 1.0
C9 A:A6T343 2.3 31.9 1.0
C3 A:A6T343 2.4 33.8 1.0
O5 A:A6T343 2.8 33.8 1.0
C8 A:A6T343 2.9 31.5 1.0
CG1 A:VAL127 3.1 11.7 0.5
CE2 A:PHE124 3.2 20.5 1.0
CG1 A:VAL127 3.5 22.3 0.5
C7 A:A6T343 3.6 31.6 1.0
C2 A:A6T343 3.6 32.6 1.0
CD1 A:PHE119 3.8 23.8 1.0
CE1 A:PHE119 3.8 25.4 1.0
CZ A:PHE124 4.0 21.4 1.0
C29 A:A6T343 4.0 26.9 1.0
CLR3 A:A6T343 4.0 33.1 1.0
C10 A:A6T343 4.1 32.4 1.0
C28 A:A6T343 4.1 25.8 1.0
C4 A:A6T343 4.1 33.1 1.0
CD2 A:PHE124 4.1 21.5 1.0
C31 A:A6T343 4.2 25.6 1.0
N26 A:A6T343 4.5 25.0 1.0
CB A:VAL127 4.6 21.0 0.5
C13 A:A6T343 4.6 28.7 1.0
C A:GLY126 4.6 23.1 1.0
CB A:VAL127 4.7 15.3 0.5
C14 A:A6T343 4.7 28.0 1.0
O A:GLY126 4.7 24.6 1.0
C12 A:A6T343 4.7 28.8 1.0
CA A:GLY126 4.9 22.2 1.0
C32 A:A6T343 4.9 28.1 1.0
C33 A:A6T343 4.9 27.4 1.0
N A:VAL127 4.9 21.6 0.5
N A:VAL127 4.9 20.1 0.5

Fluorine binding site 2 out of 4 in 3g72

Go back to Fluorine Binding Sites List in 3g72
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:F343

b:36.5
occ:1.00
 F2 A:A6T343 0.0 36.5 1.0
C4 A:A6T343 1.3 33.1 1.0
C7 A:A6T343 2.3 31.6 1.0
C2 A:A6T343 2.4 32.6 1.0
CL11 A:A6T343 3.1 37.0 1.0
O A:ASP125 3.1 24.7 1.0
ND1 A:HIS61 3.2 30.3 1.0
CG A:HIS61 3.6 25.1 1.0
C9 A:A6T343 3.6 31.9 1.0
CG A:PRO47 3.6 23.7 1.0
C3 A:A6T343 3.6 33.8 1.0
CE1 A:HIS61 3.7 28.6 1.0
O A:ALA57 3.9 34.9 1.0
SD A:MET114 3.9 33.2 1.0
C A:ASP125 3.9 23.0 1.0
CB A:HIS61 4.0 23.2 1.0
C6 A:A6T343 4.1 33.7 1.0
CD2 A:HIS61 4.2 25.4 1.0
CA A:ASP125 4.3 26.0 1.0
NE2 A:HIS61 4.3 26.8 1.0
CD A:PRO47 4.5 21.5 1.0
O A:PHE124 4.5 23.7 1.0
CB A:PRO47 4.5 20.2 1.0
CE A:MET114 4.7 37.6 1.0
O5 A:A6T343 4.7 33.8 1.0
C A:ALA57 4.8 33.7 1.0
O A:PHE119 4.8 28.3 1.0
CB A:ALA57 4.9 30.2 1.0
N A:GLY126 5.0 20.9 1.0
CB A:PHE119 5.0 26.1 1.0

Fluorine binding site 3 out of 4 in 3g72

Go back to Fluorine Binding Sites List in 3g72
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:F343

b:36.4
occ:1.00
 F1 B:A6T343 0.0 36.4 1.0
C6 B:A6T343 1.3 35.0 1.0
C9 B:A6T343 2.4 35.5 1.0
C3 B:A6T343 2.4 34.5 1.0
O5 B:A6T343 2.8 30.7 1.0
C8 B:A6T343 3.1 30.6 1.0
CE2 B:PHE124 3.1 21.1 1.0
CG2 B:VAL127 3.3 25.1 1.0
C2 B:A6T343 3.6 34.2 1.0
C7 B:A6T343 3.6 34.8 1.0
CD1 B:PHE119 3.7 26.9 1.0
CE1 B:PHE119 3.8 26.2 1.0
CLR3 B:A6T343 3.8 35.6 1.0
CD2 B:PHE124 3.9 20.4 1.0
C4 B:A6T343 4.1 35.1 1.0
C29 B:A6T343 4.1 30.6 1.0
CZ B:PHE124 4.1 20.4 1.0
C28 B:A6T343 4.2 29.6 1.0
C10 B:A6T343 4.3 27.3 1.0
C31 B:A6T343 4.6 27.2 1.0
N26 B:A6T343 4.6 30.1 1.0
O B:GLY126 4.7 17.5 1.0
C B:GLY126 4.7 25.3 1.0
CB B:VAL127 4.8 24.6 1.0
C33 B:A6T343 4.8 32.6 1.0
C13 B:A6T343 4.8 27.5 1.0
C32 B:A6T343 4.9 33.0 1.0
C14 B:A6T343 4.9 26.5 1.0
C12 B:A6T343 5.0 28.9 1.0
CB B:ALA122 5.0 20.7 1.0
CG B:PHE119 5.0 27.6 1.0

Fluorine binding site 4 out of 4 in 3g72

Go back to Fluorine Binding Sites List in 3g72
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:F343

b:36.1
occ:1.00
 F2 B:A6T343 0.0 36.1 1.0
C4 B:A6T343 1.3 35.1 1.0
C2 B:A6T343 2.3 34.2 1.0
C7 B:A6T343 2.4 34.8 1.0
CL11 B:A6T343 2.9 37.9 1.0
O B:ASP125 3.1 25.4 1.0
ND1 B:HIS61 3.6 28.0 1.0
C3 B:A6T343 3.6 34.5 1.0
C9 B:A6T343 3.6 35.5 1.0
CG B:PRO47 3.6 27.0 1.0
SD B:MET114 3.7 38.4 1.0
CG B:HIS61 3.8 28.9 1.0
C B:ASP125 3.9 22.7 1.0
O B:ALA57 3.9 43.2 1.0
CE1 B:HIS61 4.0 26.1 1.0
C6 B:A6T343 4.1 35.0 1.0
CB B:HIS61 4.1 30.0 1.0
CA B:ASP125 4.3 26.9 1.0
CD2 B:HIS61 4.3 28.1 1.0
CD B:PRO47 4.5 27.0 1.0
NE2 B:HIS61 4.5 27.8 1.0
CB B:PRO47 4.5 28.1 1.0
CE B:MET114 4.5 42.3 1.0
O B:PHE124 4.6 25.9 1.0
O5 B:A6T343 4.7 30.7 1.0
C B:ALA57 4.7 40.3 1.0
CB B:ALA57 4.9 41.4 1.0
N B:GLY126 5.0 24.9 1.0
O B:PHE119 5.0 26.7 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: Wed Jul 31 18:50:54 2024

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