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Chlorine 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;

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:

Fluorine (F) 10 atoms
Iron (Fe) 12 atoms

Chlorine Binding Sites:

The binding sites of Chlorine 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 Chlorine atom.
In total 10 binding sites of Chlorine 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 Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Chlorine binding site 1 out of 10 in 4zgx

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Chlorine 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

A full contact list of Chlorine with other atoms in the Cl 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:
probe atom residue distance (Å) B Occ
A:Cl602

b:28.6
occ:1.00
 CL7 A:QHC602 0.0 28.6 1.0
C2 A:QHC602 1.7 21.3 1.0
C1 A:QHC602 2.7 17.0 1.0
C3 A:QHC602 2.7 16.6 1.0
F22 A:QHC602 2.8 18.0 1.0
CZ3 A:TRP116 3.5 26.8 1.0
CH2 A:TRP260 3.7 32.1 1.0
CH2 A:TRP116 3.9 27.2 1.0
C4 A:QHC602 4.0 11.7 1.0
C6 A:QHC602 4.0 11.1 1.0
CB A:ALA313 4.1 30.8 1.0
CE3 A:TRP116 4.2 26.3 1.0
CZ3 A:TRP260 4.3 31.5 1.0
CA A:GLU310 4.4 32.0 1.0
O A:GLU310 4.5 37.6 1.0
C5 A:QHC602 4.5 6.7 1.0
N A:GLY314 4.5 30.9 1.0
NH1 A:ARG120 4.5 27.2 1.0
CG A:GLU310 4.6 47.2 1.0
CE A:MET230 4.7 29.3 1.0
CZ2 A:TRP260 4.7 32.1 1.0
CB A:GLU310 4.8 33.6 1.0
CA A:GLY314 4.8 30.7 1.0
C A:ALA313 4.8 35.1 1.0
CZ2 A:TRP116 4.9 27.5 1.0
C A:GLU310 4.9 36.9 1.0

Chlorine binding site 2 out of 10 in 4zgx

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Chlorine 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

A full contact list of Chlorine with other atoms in the Cl 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:
probe atom residue distance (Å) B Occ
B:Cl602

b:61.3
occ:1.00
 CL7 B:QHC602 0.0 61.3 1.0
C2 B:QHC602 1.7 62.4 1.0
C3 B:QHC602 2.7 61.0 1.0
C1 B:QHC602 2.7 65.0 1.0
F22 B:QHC602 3.0 68.3 1.0
CZ3 B:TRP116 3.5 32.8 1.0
CB B:ALA313 3.7 40.5 1.0
CH2 B:TRP260 3.9 38.1 1.0
C4 B:QHC602 4.0 61.1 1.0
CH2 B:TRP116 4.0 33.5 1.0
C6 B:QHC602 4.0 62.8 1.0
CA B:GLU310 4.1 33.7 1.0
CG B:GLU310 4.3 52.5 1.0
O B:GLU310 4.3 36.8 1.0
CE3 B:TRP116 4.3 31.8 1.0
N B:GLY314 4.4 42.4 1.0
CB B:GLU310 4.5 35.6 1.0
CZ3 B:TRP260 4.5 38.2 1.0
C5 B:QHC602 4.6 61.4 1.0
NH1 B:ARG120 4.7 40.1 1.0
C B:GLU310 4.7 37.3 1.0
C B:ALA313 4.7 47.0 1.0
CA B:ALA313 4.8 40.6 1.0
CA B:GLY314 4.9 41.8 1.0
CZ2 B:TRP260 4.9 38.5 1.0

Chlorine binding site 3 out of 10 in 4zgx

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Chlorine 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

A full contact list of Chlorine with other atoms in the Cl 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:
probe atom residue distance (Å) B Occ
C:Cl602

b:84.4
occ:1.00
 CL7 C:QHC602 0.0 84.4 1.0
C2 C:QHC602 1.7 84.5 1.0
C1 C:QHC602 2.7 85.7 1.0
C3 C:QHC602 2.7 84.6 1.0
F22 C:QHC602 3.0 86.5 1.0
CZ3 C:TRP116 3.5 43.2 1.0
CH2 C:TRP260 3.8 44.2 1.0
CH2 C:TRP116 3.8 43.7 1.0
CB C:ALA313 3.9 39.6 1.0
C4 C:QHC602 4.0 85.2 1.0
C6 C:QHC602 4.0 85.8 1.0
CA C:GLU310 4.3 51.9 1.0
CE3 C:TRP116 4.3 42.7 1.0
CZ3 C:TRP260 4.4 43.9 1.0
O C:GLU310 4.4 46.9 1.0
N C:GLY314 4.4 43.9 1.0
CG C:GLU310 4.5 73.5 1.0
C5 C:QHC602 4.6 85.8 1.0
NH1 C:ARG120 4.6 56.7 1.0
CB C:GLU310 4.7 54.6 1.0
CZ2 C:TRP260 4.8 44.0 1.0
C C:GLU310 4.8 48.1 1.0
CE C:MET230 4.9 43.8 1.0
CA C:GLY314 4.9 43.3 1.0
C C:ALA313 4.9 46.5 1.0
CZ2 C:TRP116 4.9 44.4 1.0
CA C:ALA313 5.0 39.4 1.0

Chlorine binding site 4 out of 10 in 4zgx

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Chlorine 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

A full contact list of Chlorine with other atoms in the Cl 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:
probe atom residue distance (Å) B Occ
D:Cl602

b:57.5
occ:1.00
 CL7 D:QHC602 0.0 57.5 1.0
C2 D:QHC602 1.7 60.6 1.0
C1 D:QHC602 2.7 60.6 1.0
C3 D:QHC602 2.7 61.8 1.0
F22 D:QHC602 2.9 60.9 1.0
CZ3 D:TRP116 3.5 27.0 1.0
CH2 D:TRP116 3.9 27.2 1.0
CB D:ALA313 4.0 35.7 1.0
C6 D:QHC602 4.0 60.1 1.0
C4 D:QHC602 4.0 61.6 1.0
CH2 D:TRP260 4.1 38.2 1.0
O D:GLU310 4.2 42.3 1.0
N D:GLY314 4.2 35.8 1.0
CA D:GLU310 4.2 42.2 1.0
CE3 D:TRP116 4.4 27.1 1.0
CA D:GLY314 4.5 36.1 1.0
C5 D:QHC602 4.5 60.9 1.0
CG D:GLU310 4.5 59.5 1.0
C D:ALA313 4.6 39.7 1.0
CB D:GLU310 4.6 44.3 1.0
CZ3 D:TRP260 4.6 37.6 1.0
C D:GLU310 4.7 42.0 1.0
NH1 D:ARG120 4.8 37.2 1.0
CA D:ALA313 4.9 34.3 1.0

Chlorine binding site 5 out of 10 in 4zgx

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Chlorine 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

A full contact list of Chlorine with other atoms in the Cl 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:
probe atom residue distance (Å) B Occ
E:Cl602

b:47.7
occ:1.00
 CL7 E:QHC602 0.0 47.7 1.0
C2 E:QHC602 1.8 47.0 1.0
C1 E:QHC602 2.7 49.4 1.0
F22 E:QHC602 2.8 53.6 1.0
C3 E:QHC602 2.8 44.7 1.0
CZ3 E:TRP116 3.5 37.5 1.0
CH2 E:TRP260 3.8 51.3 1.0
C6 E:QHC602 4.0 46.8 1.0
CA E:GLU310 4.0 45.3 1.0
CH2 E:TRP116 4.0 37.7 1.0
CB E:ALA313 4.1 42.2 1.0
C4 E:QHC602 4.1 45.7 1.0
CG E:GLU310 4.1 64.1 1.0
CE3 E:TRP116 4.2 37.1 1.0
NH1 E:ARG120 4.3 32.1 1.0
O E:GLU310 4.3 45.0 1.0
CZ3 E:TRP260 4.4 50.9 1.0
CB E:GLU310 4.4 47.5 1.0
C5 E:QHC602 4.6 47.5 1.0
N E:GLY314 4.7 41.0 1.0
C E:GLU310 4.7 46.3 1.0
CZ2 E:TRP260 4.8 51.9 1.0
C E:ALA313 4.9 45.2 1.0
N E:GLU310 5.0 45.5 1.0
O E:MET309 5.0 46.9 1.0

Chlorine binding site 6 out of 10 in 4zgx

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Chlorine 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

A full contact list of Chlorine with other atoms in the Cl 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:
probe atom residue distance (Å) B Occ
F:Cl602

b:68.9
occ:1.00
 CL7 F:QHC602 0.0 68.9 1.0
C2 F:QHC602 1.7 67.9 1.0
C1 F:QHC602 2.7 67.2 1.0
C3 F:QHC602 2.7 66.8 1.0
F22 F:QHC602 2.9 68.5 1.0
CZ3 F:TRP116 3.5 53.9 1.0
CA F:GLU310 3.6 45.2 1.0
CB F:GLU310 3.6 48.0 1.0
C6 F:QHC602 4.0 64.7 1.0
C4 F:QHC602 4.0 65.5 1.0
O F:GLU310 4.1 35.2 1.0
CH2 F:TRP116 4.1 54.0 1.0
CH2 F:TRP260 4.2 54.1 1.0
CE3 F:TRP116 4.3 52.9 1.0
CB F:ALA313 4.3 46.5 1.0
C F:GLU310 4.3 41.3 1.0
N F:GLY314 4.4 48.5 1.0
NH1 F:ARG120 4.5 48.4 1.0
C5 F:QHC602 4.5 63.5 1.0
N F:GLU310 4.7 46.9 1.0
CA F:GLY314 4.7 48.6 1.0
CZ3 F:TRP260 4.7 53.3 1.0
CG F:GLU310 4.8 64.3 1.0
C F:ALA313 4.9 50.9 1.0

Chlorine binding site 7 out of 10 in 4zgx

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Chlorine 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

A full contact list of Chlorine with other atoms in the Cl 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:
probe atom residue distance (Å) B Occ
I:Cl602

b:75.0
occ:1.00
 CL7 I:QHC602 0.0 75.0 1.0
C2 I:QHC602 1.7 72.5 1.0
C3 I:QHC602 2.7 69.2 1.0
C1 I:QHC602 2.7 72.5 1.0
F22 I:QHC602 3.0 73.5 1.0
CB I:ALA313 3.7 45.7 1.0
CH2 I:TRP260 3.8 49.5 1.0
CZ3 I:TRP116 3.9 56.0 1.0
CA I:GLU310 4.0 32.7 1.0
C4 I:QHC602 4.0 67.3 1.0
C6 I:QHC602 4.0 69.8 1.0
O I:GLU310 4.1 34.7 1.0
N I:GLY314 4.2 47.7 1.0
CZ3 I:TRP260 4.3 48.8 1.0
CH2 I:TRP116 4.3 56.6 1.0
CG I:GLU310 4.4 48.9 1.0
CB I:GLU310 4.5 34.4 1.0
C I:ALA313 4.5 51.1 1.0
C I:GLU310 4.5 35.9 1.0
C5 I:QHC602 4.6 66.5 1.0
NH1 I:ARG120 4.6 55.0 1.0
CA I:ALA313 4.6 43.7 1.0
CA I:GLY314 4.7 46.9 1.0
CE3 I:TRP116 4.7 56.0 1.0
O I:MET309 4.9 40.0 1.0
N I:GLU310 4.9 33.8 1.0
CE I:MET230 4.9 53.6 1.0
CZ2 I:TRP260 5.0 51.7 1.0

Chlorine binding site 8 out of 10 in 4zgx

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Chlorine 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

A full contact list of Chlorine with other atoms in the Cl 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:
probe atom residue distance (Å) B Occ
J:Cl602

b:74.6
occ:1.00
 CL7 J:QHC602 0.0 74.6 1.0
C2 J:QHC602 1.7 69.3 1.0
C1 J:QHC602 2.7 65.2 1.0
C3 J:QHC602 2.7 68.2 1.0
F22 J:QHC602 2.9 65.4 1.0
CG J:GLU310 3.7 70.3 1.0
CZ3 J:TRP116 3.7 67.7 1.0
CA J:GLU310 3.7 52.5 1.0
CH2 J:TRP260 3.8 58.0 1.0
CB J:GLU310 4.0 54.8 1.0
C6 J:QHC602 4.0 62.6 1.0
C4 J:QHC602 4.0 65.9 1.0
O J:GLU310 4.1 50.4 1.0
CB J:ALA313 4.2 55.1 1.0
NH1 J:ARG120 4.3 83.1 1.0
CE3 J:TRP116 4.3 68.0 1.0
CH2 J:TRP116 4.4 68.3 1.0
C J:GLU310 4.4 52.4 1.0
CZ3 J:TRP260 4.5 57.7 1.0
C5 J:QHC602 4.6 61.2 1.0
CD J:GLU310 4.6 99.8 1.0
N J:GLY314 4.6 53.5 1.0
N J:GLU310 4.7 53.2 1.0
CZ2 J:TRP260 4.7 59.9 1.0
O J:MET309 4.9 55.6 1.0
OE2 J:GLU310 4.9 99.9 1.0

Chlorine binding site 9 out of 10 in 4zgx

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Chlorine 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

A full contact list of Chlorine with other atoms in the Cl 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:
probe atom residue distance (Å) B Occ
K:Cl602

b:72.4
occ:1.00
 CL7 K:QHC602 0.0 72.4 1.0
C2 K:QHC602 1.7 67.2 1.0
C3 K:QHC602 2.7 63.2 1.0
C1 K:QHC602 2.7 66.5 1.0
F22 K:QHC602 3.0 68.0 1.0
CZ3 K:TRP116 3.5 48.5 1.0
CG K:GLU310 3.6 66.8 1.0
CA K:GLU310 3.6 51.1 1.0
CB K:GLU310 3.7 53.4 1.0
C4 K:QHC602 4.0 61.9 1.0
O K:GLU310 4.0 52.9 1.0
C6 K:QHC602 4.0 63.3 1.0
CE3 K:TRP116 4.2 48.3 1.0
CH2 K:TRP116 4.2 47.9 1.0
C K:GLU310 4.3 53.0 1.0
CH2 K:TRP260 4.4 54.0 1.0
CD K:GLU310 4.4 82.4 1.0
C5 K:QHC602 4.5 60.8 1.0
NH1 K:ARG120 4.6 60.2 1.0
N K:GLU310 4.7 52.6 1.0
CB K:ALA313 4.7 50.1 1.0
OE2 K:GLU310 4.7 66.0 1.0
N K:GLY314 4.7 50.4 1.0
CD2 K:PHE130 5.0 61.4 1.0
CZ3 K:TRP260 5.0 53.9 1.0

Chlorine binding site 10 out of 10 in 4zgx

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Chlorine 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

A full contact list of Chlorine with other atoms in the Cl 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:
probe atom residue distance (Å) B Occ
L:Cl602

b:75.6
occ:1.00
 CL7 L:QHC602 0.0 75.6 1.0
C2 L:QHC602 1.7 70.8 1.0
C3 L:QHC602 2.7 70.6 1.0
C1 L:QHC602 2.7 68.5 1.0
F22 L:QHC602 3.0 65.2 1.0
CZ3 L:TRP116 3.7 55.7 1.0
CA L:GLU310 3.7 51.4 1.0
O L:GLU310 3.9 46.3 1.0
C4 L:QHC602 4.0 72.0 1.0
C6 L:QHC602 4.0 70.5 1.0
CG L:GLU310 4.0 69.8 1.0
CB L:GLU310 4.1 54.7 1.0
CB L:ALA313 4.1 47.4 1.0
CH2 L:TRP116 4.2 56.1 1.0
N L:GLY314 4.2 51.7 1.0
C L:GLU310 4.3 49.5 1.0
CH2 L:TRP260 4.4 73.4 1.0
CE3 L:TRP116 4.5 54.9 1.0
C5 L:QHC602 4.5 72.1 1.0
CA L:GLY314 4.6 53.1 1.0
N L:GLU310 4.7 51.6 1.0
C L:ALA313 4.8 52.6 1.0
NH1 L:ARG120 4.8 0.4 1.0
O L:MET309 4.8 49.7 1.0
CZ3 L:TRP260 4.8 71.9 1.0
CD L:GLU310 4.9 98.4 1.0
CA L:ALA313 5.0 47.0 1.0

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: Fri Jul 26 04:37:27 2024

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