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Fluorine in PDB 4zgx: Structure of Aldosterone Synthase (CYP11B2) in Complex with (+)-(R)-N- (4-(4-Chloro-3-Fluorophenyl)-5,6,7,8-Tetrahydroisoquinolin-8-Yl) Propionamide
Enzymatic activity of Structure of Aldosterone Synthase (CYP11B2) in Complex with (+)-(R)-N- (4-(4-Chloro-3-Fluorophenyl)-5,6,7,8-Tetrahydroisoquinolin-8-Yl) Propionamide
All present enzymatic activity of Structure of Aldosterone Synthase (CYP11B2) in Complex with (+)-(R)-N- (4-(4-Chloro-3-Fluorophenyl)-5,6,7,8-Tetrahydroisoquinolin-8-Yl) Propionamide:
1.14.15.4; 1.14.15.5;
1.14.15.4; 1.14.15.5;
Protein crystallography data
The structure of Structure of Aldosterone Synthase (CYP11B2) in Complex with (+)-(R)-N- (4-(4-Chloro-3-Fluorophenyl)-5,6,7,8-Tetrahydroisoquinolin-8-Yl) Propionamide, PDB code: 4zgx
was solved by
A.Kuglstatter,
C.Joseph,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
| Resolution Low / High (Å) | 88.20 / 3.20 |
| Space group | P 1 |
| Cell size a, b, c (Å), α, β, γ (°) | 104.700, 125.960, 155.230, 70.25, 85.87, 73.84 |
| R / Rfree (%) | 21.2 / 25.5 |
Other elements in 4zgx:
The structure of Structure of Aldosterone Synthase (CYP11B2) in Complex with (+)-(R)-N- (4-(4-Chloro-3-Fluorophenyl)-5,6,7,8-Tetrahydroisoquinolin-8-Yl) Propionamide also contains other interesting chemical elements:
| Iron | (Fe) | 12 atoms |
| Chlorine | (Cl) | 10 atoms |
Fluorine Binding Sites:
The binding sites of Fluorine atom in the Structure of Aldosterone Synthase (CYP11B2) in Complex with (+)-(R)-N- (4-(4-Chloro-3-Fluorophenyl)-5,6,7,8-Tetrahydroisoquinolin-8-Yl) Propionamide
(pdb code 4zgx). This binding sites where shown within
5.0 Angstroms radius around Fluorine atom.
In total 10 binding sites of Fluorine where determined in the Structure of Aldosterone Synthase (CYP11B2) in Complex with (+)-(R)-N- (4-(4-Chloro-3-Fluorophenyl)-5,6,7,8-Tetrahydroisoquinolin-8-Yl) Propionamide, PDB code: 4zgx:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;
In total 10 binding sites of Fluorine where determined in the Structure of Aldosterone Synthase (CYP11B2) in Complex with (+)-(R)-N- (4-(4-Chloro-3-Fluorophenyl)-5,6,7,8-Tetrahydroisoquinolin-8-Yl) Propionamide, PDB code: 4zgx:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;
Fluorine binding site 1 out of 10 in 4zgx
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Fluorine Binding Sites List in 4zgx
Fluorine binding site 1 out
of 10 in the Structure of Aldosterone Synthase (CYP11B2) in Complex with (+)-(R)-N- (4-(4-Chloro-3-Fluorophenyl)-5,6,7,8-Tetrahydroisoquinolin-8-Yl) Propionamide
Mono view
Stereo pair view
Mono view
Stereo pair view
A full contact list of Fluorine with other atoms in the F binding
site number 1 of Structure of Aldosterone Synthase (CYP11B2) in Complex with (+)-(R)-N- (4-(4-Chloro-3-Fluorophenyl)-5,6,7,8-Tetrahydroisoquinolin-8-Yl) Propionamide within 5.0Å range:
|
Fluorine binding site 2 out of 10 in 4zgx
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Fluorine Binding Sites List in 4zgx
Fluorine binding site 2 out
of 10 in the Structure of Aldosterone Synthase (CYP11B2) in Complex with (+)-(R)-N- (4-(4-Chloro-3-Fluorophenyl)-5,6,7,8-Tetrahydroisoquinolin-8-Yl) Propionamide
Mono view
Stereo pair view
Mono view
Stereo pair view
A full contact list of Fluorine with other atoms in the F binding
site number 2 of Structure of Aldosterone Synthase (CYP11B2) in Complex with (+)-(R)-N- (4-(4-Chloro-3-Fluorophenyl)-5,6,7,8-Tetrahydroisoquinolin-8-Yl) Propionamide within 5.0Å range:
|
Fluorine binding site 3 out of 10 in 4zgx
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Fluorine Binding Sites List in 4zgx
Fluorine binding site 3 out
of 10 in the Structure of Aldosterone Synthase (CYP11B2) in Complex with (+)-(R)-N- (4-(4-Chloro-3-Fluorophenyl)-5,6,7,8-Tetrahydroisoquinolin-8-Yl) Propionamide
Mono view
Stereo pair view
Mono view
Stereo pair view
A full contact list of Fluorine with other atoms in the F binding
site number 3 of Structure of Aldosterone Synthase (CYP11B2) in Complex with (+)-(R)-N- (4-(4-Chloro-3-Fluorophenyl)-5,6,7,8-Tetrahydroisoquinolin-8-Yl) Propionamide within 5.0Å range:
|
Fluorine binding site 4 out of 10 in 4zgx
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Fluorine Binding Sites List in 4zgx
Fluorine binding site 4 out
of 10 in the Structure of Aldosterone Synthase (CYP11B2) in Complex with (+)-(R)-N- (4-(4-Chloro-3-Fluorophenyl)-5,6,7,8-Tetrahydroisoquinolin-8-Yl) Propionamide
Mono view
Stereo pair view
Mono view
Stereo pair view
A full contact list of Fluorine with other atoms in the F binding
site number 4 of Structure of Aldosterone Synthase (CYP11B2) in Complex with (+)-(R)-N- (4-(4-Chloro-3-Fluorophenyl)-5,6,7,8-Tetrahydroisoquinolin-8-Yl) Propionamide within 5.0Å range:
|
Fluorine binding site 5 out of 10 in 4zgx
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Fluorine Binding Sites List in 4zgx
Fluorine binding site 5 out
of 10 in the Structure of Aldosterone Synthase (CYP11B2) in Complex with (+)-(R)-N- (4-(4-Chloro-3-Fluorophenyl)-5,6,7,8-Tetrahydroisoquinolin-8-Yl) Propionamide
Mono view
Stereo pair view
Mono view
Stereo pair view
A full contact list of Fluorine with other atoms in the F binding
site number 5 of Structure of Aldosterone Synthase (CYP11B2) in Complex with (+)-(R)-N- (4-(4-Chloro-3-Fluorophenyl)-5,6,7,8-Tetrahydroisoquinolin-8-Yl) Propionamide within 5.0Å range:
|
Fluorine binding site 6 out of 10 in 4zgx
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Fluorine Binding Sites List in 4zgx
Fluorine binding site 6 out
of 10 in the Structure of Aldosterone Synthase (CYP11B2) in Complex with (+)-(R)-N- (4-(4-Chloro-3-Fluorophenyl)-5,6,7,8-Tetrahydroisoquinolin-8-Yl) Propionamide
Mono view
Stereo pair view
Mono view
Stereo pair view
A full contact list of Fluorine with other atoms in the F binding
site number 6 of Structure of Aldosterone Synthase (CYP11B2) in Complex with (+)-(R)-N- (4-(4-Chloro-3-Fluorophenyl)-5,6,7,8-Tetrahydroisoquinolin-8-Yl) Propionamide within 5.0Å range:
|
Fluorine binding site 7 out of 10 in 4zgx
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Fluorine Binding Sites List in 4zgx
Fluorine binding site 7 out
of 10 in the Structure of Aldosterone Synthase (CYP11B2) in Complex with (+)-(R)-N- (4-(4-Chloro-3-Fluorophenyl)-5,6,7,8-Tetrahydroisoquinolin-8-Yl) Propionamide
Mono view
Stereo pair view
Mono view
Stereo pair view
A full contact list of Fluorine with other atoms in the F binding
site number 7 of Structure of Aldosterone Synthase (CYP11B2) in Complex with (+)-(R)-N- (4-(4-Chloro-3-Fluorophenyl)-5,6,7,8-Tetrahydroisoquinolin-8-Yl) Propionamide within 5.0Å range:
|
Fluorine binding site 8 out of 10 in 4zgx
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Fluorine Binding Sites List in 4zgx
Fluorine binding site 8 out
of 10 in the Structure of Aldosterone Synthase (CYP11B2) in Complex with (+)-(R)-N- (4-(4-Chloro-3-Fluorophenyl)-5,6,7,8-Tetrahydroisoquinolin-8-Yl) Propionamide
Mono view
Stereo pair view
Mono view
Stereo pair view
A full contact list of Fluorine with other atoms in the F binding
site number 8 of Structure of Aldosterone Synthase (CYP11B2) in Complex with (+)-(R)-N- (4-(4-Chloro-3-Fluorophenyl)-5,6,7,8-Tetrahydroisoquinolin-8-Yl) Propionamide within 5.0Å range:
|
Fluorine binding site 9 out of 10 in 4zgx
Go back to
Fluorine Binding Sites List in 4zgx
Fluorine binding site 9 out
of 10 in the Structure of Aldosterone Synthase (CYP11B2) in Complex with (+)-(R)-N- (4-(4-Chloro-3-Fluorophenyl)-5,6,7,8-Tetrahydroisoquinolin-8-Yl) Propionamide
Mono view
Stereo pair view
Mono view
Stereo pair view
A full contact list of Fluorine with other atoms in the F binding
site number 9 of Structure of Aldosterone Synthase (CYP11B2) in Complex with (+)-(R)-N- (4-(4-Chloro-3-Fluorophenyl)-5,6,7,8-Tetrahydroisoquinolin-8-Yl) Propionamide within 5.0Å range:
|
Fluorine binding site 10 out of 10 in 4zgx
Go back to
Fluorine Binding Sites List in 4zgx
Fluorine binding site 10 out
of 10 in the Structure of Aldosterone Synthase (CYP11B2) in Complex with (+)-(R)-N- (4-(4-Chloro-3-Fluorophenyl)-5,6,7,8-Tetrahydroisoquinolin-8-Yl) Propionamide
Mono view
Stereo pair view
Mono view
Stereo pair view
A full contact list of Fluorine with other atoms in the F binding
site number 10 of Structure of Aldosterone Synthase (CYP11B2) in Complex with (+)-(R)-N- (4-(4-Chloro-3-Fluorophenyl)-5,6,7,8-Tetrahydroisoquinolin-8-Yl) Propionamide within 5.0Å range:
|
Reference:
R.E.Martin,
J.D.Aebi,
B.Hornsperger,
H.J.Krebs,
B.Kuhn,
A.Kuglstatter,
A.M.Alker,
H.P.Marki,
S.Muller,
D.Burger,
G.Ottaviani,
W.Riboulet,
P.Verry,
X.Tan,
K.Amrein,
A.V.Mayweg.
Discovery of 4-Aryl-5,6,7,8-Tetrahydroisoquinolines As Potent, Selective, and Orally Active Aldosterone Synthase (CYP11B2) Inhibitors: in Vivo Evaluation in Rodents and Cynomolgus Monkeys. J.Med.Chem. V. 58 8054 2015.
ISSN: ISSN 0022-2623
PubMed: 26403853
DOI: 10.1021/ACS.JMEDCHEM.5B00851
Page generated: Sun Dec 13 12:17:00 2020
ISSN: ISSN 0022-2623
PubMed: 26403853
DOI: 10.1021/ACS.JMEDCHEM.5B00851
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