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Chlorine in PDB 6xz9: Structure of Aldosterone Synthase (CYP11B2) in Complex with 5-Chloro- 3,3-Dimethyl-2-[5-[1-(1-Methylpyrazole-4-Carbonyl)Azetidin-3-Yl]Oxy- 3-Pyridyl]Isoindolin-1-One

Enzymatic activity of Structure of Aldosterone Synthase (CYP11B2) in Complex with 5-Chloro- 3,3-Dimethyl-2-[5-[1-(1-Methylpyrazole-4-Carbonyl)Azetidin-3-Yl]Oxy- 3-Pyridyl]Isoindolin-1-One

All present enzymatic activity of Structure of Aldosterone Synthase (CYP11B2) in Complex with 5-Chloro- 3,3-Dimethyl-2-[5-[1-(1-Methylpyrazole-4-Carbonyl)Azetidin-3-Yl]Oxy- 3-Pyridyl]Isoindolin-1-One:
1.14.15.4; 1.14.15.5;

Protein crystallography data

The structure of Structure of Aldosterone Synthase (CYP11B2) in Complex with 5-Chloro- 3,3-Dimethyl-2-[5-[1-(1-Methylpyrazole-4-Carbonyl)Azetidin-3-Yl]Oxy- 3-Pyridyl]Isoindolin-1-One, PDB code: 6xz9 was solved by A.Kuglstatter, C.Joseph, J.Benz, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 48.58 / 2.77
Space group I 2 2 2
Cell size a, b, c (Å), α, β, γ (°) 107.682, 121.603, 298.702, 90.00, 90.00, 90.00
R / Rfree (%) 23.4 / 27.3

Other elements in 6xz9:

The structure of Structure of Aldosterone Synthase (CYP11B2) in Complex with 5-Chloro- 3,3-Dimethyl-2-[5-[1-(1-Methylpyrazole-4-Carbonyl)Azetidin-3-Yl]Oxy- 3-Pyridyl]Isoindolin-1-One also contains other interesting chemical elements:

Iron (Fe) 3 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Structure of Aldosterone Synthase (CYP11B2) in Complex with 5-Chloro- 3,3-Dimethyl-2-[5-[1-(1-Methylpyrazole-4-Carbonyl)Azetidin-3-Yl]Oxy- 3-Pyridyl]Isoindolin-1-One (pdb code 6xz9). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Structure of Aldosterone Synthase (CYP11B2) in Complex with 5-Chloro- 3,3-Dimethyl-2-[5-[1-(1-Methylpyrazole-4-Carbonyl)Azetidin-3-Yl]Oxy- 3-Pyridyl]Isoindolin-1-One, PDB code: 6xz9:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in 6xz9

Go back to Chlorine Binding Sites List in 6xz9
Chlorine binding site 1 out of 3 in the Structure of Aldosterone Synthase (CYP11B2) in Complex with 5-Chloro- 3,3-Dimethyl-2-[5-[1-(1-Methylpyrazole-4-Carbonyl)Azetidin-3-Yl]Oxy- 3-Pyridyl]Isoindolin-1-One


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 5-Chloro- 3,3-Dimethyl-2-[5-[1-(1-Methylpyrazole-4-Carbonyl)Azetidin-3-Yl]Oxy- 3-Pyridyl]Isoindolin-1-One within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl602

b:88.2
occ:1.00
 CL1 A:O4W602 0.0 88.2 1.0
C1 A:O4W602 1.7 78.2 1.0
C3 A:O4W602 2.7 72.7 1.0
C5 A:O4W602 2.7 73.2 1.0
CZ3 A:TRP260 3.3 45.2 1.0
CH2 A:TRP260 3.5 45.7 1.0
NH1 A:ARG120 3.9 17.4 1.0
CB A:ALA313 3.9 40.7 1.0
C2 A:O4W602 4.0 67.5 1.0
C6 A:O4W602 4.0 69.6 1.0
O A:MET309 4.1 38.6 1.0
CA A:GLU310 4.2 32.5 1.0
C4 A:O4W602 4.5 66.1 1.0
C A:MET309 4.5 38.5 1.0
CE3 A:TRP260 4.5 44.0 1.0
N A:GLU310 4.6 33.5 1.0
CG A:MET309 4.6 40.2 1.0
CG2 A:ILE263 4.7 46.0 1.0
CZ2 A:TRP260 4.8 45.9 1.0
CZ3 A:TRP116 4.8 44.2 1.0
CG A:GLU310 4.9 38.1 1.0

Chlorine binding site 2 out of 3 in 6xz9

Go back to Chlorine Binding Sites List in 6xz9
Chlorine binding site 2 out of 3 in the Structure of Aldosterone Synthase (CYP11B2) in Complex with 5-Chloro- 3,3-Dimethyl-2-[5-[1-(1-Methylpyrazole-4-Carbonyl)Azetidin-3-Yl]Oxy- 3-Pyridyl]Isoindolin-1-One


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 5-Chloro- 3,3-Dimethyl-2-[5-[1-(1-Methylpyrazole-4-Carbonyl)Azetidin-3-Yl]Oxy- 3-Pyridyl]Isoindolin-1-One within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl602

b:70.2
occ:1.00
 CL1 B:O4W602 0.0 70.2 1.0
C1 B:O4W602 1.7 59.8 1.0
C3 B:O4W602 2.7 53.9 1.0
C5 B:O4W602 2.8 54.4 1.0
CZ3 B:TRP260 3.5 37.1 1.0
CH2 B:TRP260 3.5 37.5 1.0
NH2 B:ARG120 3.7 58.2 1.0
C2 B:O4W602 4.0 48.2 1.0
NH1 B:ARG120 4.0 50.4 1.0
C6 B:O4W602 4.0 50.4 1.0
CA B:GLU310 4.2 36.4 1.0
CZ B:ARG120 4.3 68.7 1.0
CG B:GLU310 4.4 44.2 1.0
O B:MET309 4.4 42.1 1.0
CZ3 B:TRP116 4.5 33.5 1.0
N B:GLU310 4.5 37.5 1.0
O B:HOH704 4.5 28.6 1.0
C4 B:O4W602 4.5 47.8 1.0
CG B:MET309 4.6 43.6 1.0
C B:MET309 4.6 42.0 1.0
CB B:ALA313 4.6 40.5 1.0
CE3 B:TRP116 4.7 32.1 1.0
CE3 B:TRP260 4.7 35.8 1.0
CZ2 B:TRP260 4.7 37.6 1.0
CB B:GLU310 4.8 37.3 1.0
OE2 B:GLU310 4.9 50.2 1.0

Chlorine binding site 3 out of 3 in 6xz9

Go back to Chlorine Binding Sites List in 6xz9
Chlorine binding site 3 out of 3 in the Structure of Aldosterone Synthase (CYP11B2) in Complex with 5-Chloro- 3,3-Dimethyl-2-[5-[1-(1-Methylpyrazole-4-Carbonyl)Azetidin-3-Yl]Oxy- 3-Pyridyl]Isoindolin-1-One


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 5-Chloro- 3,3-Dimethyl-2-[5-[1-(1-Methylpyrazole-4-Carbonyl)Azetidin-3-Yl]Oxy- 3-Pyridyl]Isoindolin-1-One within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl602

b:68.9
occ:1.00
 CL1 C:O4W602 0.0 68.9 1.0
C1 C:O4W602 1.7 57.5 1.0
C3 C:O4W602 2.7 52.2 1.0
C5 C:O4W602 2.7 52.6 1.0
CZ3 C:TRP260 3.3 40.9 1.0
NH1 C:ARG120 3.4 43.6 1.0
CH2 C:TRP260 3.4 41.6 1.0
C2 C:O4W602 4.0 47.7 1.0
C6 C:O4W602 4.0 48.4 1.0
CB C:ALA313 4.2 35.7 1.0
O C:MET309 4.2 38.0 1.0
CA C:GLU310 4.3 32.9 1.0
C4 C:O4W602 4.5 46.0 1.0
C C:MET309 4.6 38.0 1.0
N C:GLU310 4.6 33.4 1.0
CE3 C:TRP260 4.6 39.6 1.0
CG C:MET309 4.6 41.3 1.0
CZ3 C:TRP116 4.6 41.4 1.0
CZ C:ARG120 4.7 58.6 1.0
CZ2 C:TRP260 4.7 41.3 1.0
CG C:GLU310 4.8 46.7 1.0
CE3 C:TRP116 4.9 39.9 1.0
CB C:GLU310 5.0 34.2 1.0

Reference:

Y.Liu, J.Wu, M.Zhou, W.Chen, D.Li, Z.G.Wang, B.Hornsperger, J.D.Aebi, H.P.Marki, B.Kuhn, L.Wang, A.Kuglstatter, J.Benz, S.Muller, R.Hochstrasser, G.Ottaviani, J.Xin, S.Kirchner, S.Mohr, P.Verry, W.Riboulet, H.C.Shen, A.V.Mayweg, K.Amrein, X.Tan. Discovery of 3-Pyridyl Isoindolin-1-One Derivatives As Potent, Selective and Orally Active Aldosterone Synthase (CYP11B2) Inhibitors. J.Med.Chem. 2020.
ISSN: ISSN 0022-2623
PubMed: 32530624
DOI: 10.1021/ACS.JMEDCHEM.0C00233
Page generated: Mon Jul 29 17:28:34 2024

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