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Iron 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:

Chlorine (Cl) 3 atoms

Iron Binding Sites:

The binding sites of Iron 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 Iron atom.
In total 3 binding sites of Iron 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 Iron binding site number: 1; 2; 3;

Iron binding site 1 out of 3 in 6xz9

Go back to Iron Binding Sites List in 6xz9
Iron 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 Iron with other atoms in the Fe 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:Fe601

b:44.6
occ:1.00
 FE A:HEC601 0.0 44.6 1.0
NC A:HEC601 2.0 44.5 1.0
NA A:HEC601 2.0 44.9 1.0
NB A:HEC601 2.0 44.4 1.0
ND A:HEC601 2.0 44.7 1.0
SG A:CYS450 2.3 38.7 1.0
N19 A:O4W602 2.4 56.9 1.0
C1D A:HEC601 3.0 45.0 1.0
C4B A:HEC601 3.0 44.6 1.0
C1C A:HEC601 3.0 44.5 1.0
C4C A:HEC601 3.0 44.8 1.0
C1B A:HEC601 3.0 44.7 1.0
C4D A:HEC601 3.0 45.0 1.0
C4A A:HEC601 3.0 44.8 1.0
C1A A:HEC601 3.1 45.0 1.0
C18 A:O4W602 3.1 57.2 1.0
CB A:CYS450 3.3 34.9 1.0
C17 A:O4W602 3.3 58.6 1.0
CHB A:HEC601 3.4 45.2 1.0
CHD A:HEC601 3.4 45.5 1.0
CHC A:HEC601 3.4 45.1 1.0
CHA A:HEC601 3.4 45.4 1.0
CA A:CYS450 4.0 35.2 1.0
C2C A:HEC601 4.2 45.1 1.0
C3C A:HEC601 4.2 45.1 1.0
C3A A:HEC601 4.2 45.4 1.0
C2B A:HEC601 4.3 44.9 1.0
C2A A:HEC601 4.3 45.5 1.0
C2D A:HEC601 4.3 45.4 1.0
C3D A:HEC601 4.3 45.4 1.0
C3B A:HEC601 4.3 45.1 1.0
C14 A:O4W602 4.5 59.8 1.0
C15 A:O4W602 4.7 60.8 1.0
C A:CYS450 4.7 40.3 1.0
N A:LEU451 4.8 37.2 1.0
N A:GLY452 4.8 39.0 1.0

Iron binding site 2 out of 3 in 6xz9

Go back to Iron Binding Sites List in 6xz9
Iron 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 Iron with other atoms in the Fe 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:Fe601

b:33.2
occ:1.00
 FE B:HEC601 0.0 33.2 1.0
NB B:HEC601 2.0 33.0 1.0
NC B:HEC601 2.0 33.2 1.0
NA B:HEC601 2.0 33.5 1.0
ND B:HEC601 2.0 33.4 1.0
N19 B:O4W602 2.2 35.2 1.0
SG B:CYS450 2.5 45.6 1.0
C4B B:HEC601 2.9 33.2 1.0
C1C B:HEC601 3.0 33.1 1.0
C1B B:HEC601 3.0 33.4 1.0
C4A B:HEC601 3.0 33.5 1.0
C4C B:HEC601 3.1 33.4 1.0
C1D B:HEC601 3.1 33.7 1.0
C18 B:O4W602 3.1 35.8 1.0
C1A B:HEC601 3.1 33.7 1.0
C4D B:HEC601 3.1 33.7 1.0
C17 B:O4W602 3.1 33.6 1.0
CHC B:HEC601 3.3 33.7 1.0
CHB B:HEC601 3.4 33.8 1.0
CB B:CYS450 3.4 41.4 1.0
CHD B:HEC601 3.5 34.1 1.0
CHA B:HEC601 3.5 34.1 1.0
C2C B:HEC601 4.2 33.7 1.0
CA B:CYS450 4.2 40.7 1.0
C3C B:HEC601 4.2 33.8 1.0
C3B B:HEC601 4.2 33.6 1.0
C2B B:HEC601 4.3 33.5 1.0
C3A B:HEC601 4.3 34.0 1.0
C2A B:HEC601 4.3 34.1 1.0
C2D B:HEC601 4.3 34.1 1.0
C3D B:HEC601 4.4 34.2 1.0
C14 B:O4W602 4.4 35.8 1.0
C15 B:O4W602 4.4 33.1 1.0
C16 B:O4W602 4.9 33.5 1.0
C B:CYS450 5.0 44.2 1.0

Iron binding site 3 out of 3 in 6xz9

Go back to Iron Binding Sites List in 6xz9
Iron 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 Iron with other atoms in the Fe 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:Fe601

b:40.2
occ:1.00
 FE C:HEC601 0.0 40.2 1.0
NC C:HEC601 2.0 40.1 1.0
NA C:HEC601 2.0 40.5 1.0
ND C:HEC601 2.0 40.3 1.0
NB C:HEC601 2.0 40.0 1.0
SG C:CYS450 2.3 43.8 1.0
N19 C:O4W602 2.4 40.2 1.0
C1D C:HEC601 3.0 40.6 1.0
C4C C:HEC601 3.0 40.4 1.0
C1C C:HEC601 3.0 40.0 1.0
C4B C:HEC601 3.0 40.2 1.0
C1B C:HEC601 3.0 40.4 1.0
C4A C:HEC601 3.1 40.4 1.0
C4D C:HEC601 3.1 40.6 1.0
C1A C:HEC601 3.1 40.6 1.0
C18 C:O4W602 3.2 42.3 1.0
CB C:CYS450 3.2 39.7 1.0
C17 C:O4W602 3.3 40.9 1.0
CHD C:HEC601 3.4 41.0 1.0
CHC C:HEC601 3.4 40.7 1.0
CHB C:HEC601 3.4 40.8 1.0
CHA C:HEC601 3.5 41.0 1.0
CA C:CYS450 4.0 39.3 1.0
C3C C:HEC601 4.2 40.7 1.0
C2C C:HEC601 4.2 40.6 1.0
C2A C:HEC601 4.3 41.0 1.0
C3A C:HEC601 4.3 41.0 1.0
C2D C:HEC601 4.3 41.0 1.0
C2B C:HEC601 4.3 40.5 1.0
C3B C:HEC601 4.3 40.7 1.0
C3D C:HEC601 4.3 41.0 1.0
C14 C:O4W602 4.6 42.6 1.0
C15 C:O4W602 4.7 41.4 1.0
C C:CYS450 4.8 42.6 1.0
N C:GLY452 4.9 36.8 1.0
N C:LEU451 4.9 37.5 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: Wed Aug 7 15:48:50 2024

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