Iron in PDB 6xz8: Structure of Aldosterone Synthase (CYP11B2) in Complex with N-[(1R)-1- [5-(6-Chloro-1,1-Dimethyl-3-Oxo-Isoindolin-2-Yl)-3- Pyridyl]Ethyl]Methanesulfonamide

Enzymatic activity of Structure of Aldosterone Synthase (CYP11B2) in Complex with N-[(1R)-1- [5-(6-Chloro-1,1-Dimethyl-3-Oxo-Isoindolin-2-Yl)-3- Pyridyl]Ethyl]Methanesulfonamide

All present enzymatic activity of Structure of Aldosterone Synthase (CYP11B2) in Complex with N-[(1R)-1- [5-(6-Chloro-1,1-Dimethyl-3-Oxo-Isoindolin-2-Yl)-3- Pyridyl]Ethyl]Methanesulfonamide:
1.14.15.4; 1.14.15.5;

Protein crystallography data

The structure of Structure of Aldosterone Synthase (CYP11B2) in Complex with N-[(1R)-1- [5-(6-Chloro-1,1-Dimethyl-3-Oxo-Isoindolin-2-Yl)-3- Pyridyl]Ethyl]Methanesulfonamide, PDB code: 6xz8 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) 47.17 / 3.00
Space group I 2 2 2
Cell size a, b, c (Å), α, β, γ (°) 107.323, 121.730, 298.559, 90.00, 90.00, 90.00
R / Rfree (%) 18.9 / 22.1

Other elements in 6xz8:

The structure of Structure of Aldosterone Synthase (CYP11B2) in Complex with N-[(1R)-1- [5-(6-Chloro-1,1-Dimethyl-3-Oxo-Isoindolin-2-Yl)-3- Pyridyl]Ethyl]Methanesulfonamide 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 N-[(1R)-1- [5-(6-Chloro-1,1-Dimethyl-3-Oxo-Isoindolin-2-Yl)-3- Pyridyl]Ethyl]Methanesulfonamide (pdb code 6xz8). 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 N-[(1R)-1- [5-(6-Chloro-1,1-Dimethyl-3-Oxo-Isoindolin-2-Yl)-3- Pyridyl]Ethyl]Methanesulfonamide, PDB code: 6xz8:
Jump to Iron binding site number: 1; 2; 3;

Iron binding site 1 out of 3 in 6xz8

Go back to Iron Binding Sites List in 6xz8
Iron binding site 1 out of 3 in the Structure of Aldosterone Synthase (CYP11B2) in Complex with N-[(1R)-1- [5-(6-Chloro-1,1-Dimethyl-3-Oxo-Isoindolin-2-Yl)-3- Pyridyl]Ethyl]Methanesulfonamide


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 N-[(1R)-1- [5-(6-Chloro-1,1-Dimethyl-3-Oxo-Isoindolin-2-Yl)-3- Pyridyl]Ethyl]Methanesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe601

b:45.2
occ:1.00
 FE A:HEC601 0.0 45.2 1.0
ND A:HEC601 1.9 45.3 1.0
NC A:HEC601 2.0 45.1 1.0
NA A:HEC601 2.0 45.4 1.0
NB A:HEC601 2.0 44.9 1.0
N16 A:O4T602 2.2 45.7 1.0
SG A:CYS450 2.4 49.3 1.0
C4D A:HEC601 2.9 45.6 1.0
C1D A:HEC601 3.0 45.6 1.0
C4C A:HEC601 3.0 45.3 1.0
C1A A:HEC601 3.0 45.6 1.0
C1C A:HEC601 3.0 45.0 1.0
C17 A:O4T602 3.0 46.5 1.0
C4B A:HEC601 3.0 45.2 1.0
C1B A:HEC601 3.1 45.3 1.0
C4A A:HEC601 3.1 45.4 1.0
C15 A:O4T602 3.1 46.7 1.0
CHA A:HEC601 3.3 46.0 1.0
CHD A:HEC601 3.4 46.0 1.0
CB A:CYS450 3.4 45.5 1.0
CHC A:HEC601 3.5 45.7 1.0
CHB A:HEC601 3.5 45.7 1.0
CA A:CYS450 4.1 45.8 1.0
C3D A:HEC601 4.2 46.0 1.0
C3C A:HEC601 4.2 45.7 1.0
C2D A:HEC601 4.2 46.0 1.0
C2A A:HEC601 4.2 46.0 1.0
C2C A:HEC601 4.2 45.6 1.0
C3A A:HEC601 4.3 45.9 1.0
C3B A:HEC601 4.3 45.6 1.0
C2B A:HEC601 4.3 45.4 1.0
C19 A:O4T602 4.4 48.0 1.0
C14 A:O4T602 4.4 51.6 1.0
C A:CYS450 4.8 46.8 1.0
N A:GLY452 4.8 46.4 1.0
N A:LEU451 4.8 43.7 1.0
C18 A:O4T602 5.0 49.6 1.0

Iron binding site 2 out of 3 in 6xz8

Go back to Iron Binding Sites List in 6xz8
Iron binding site 2 out of 3 in the Structure of Aldosterone Synthase (CYP11B2) in Complex with N-[(1R)-1- [5-(6-Chloro-1,1-Dimethyl-3-Oxo-Isoindolin-2-Yl)-3- Pyridyl]Ethyl]Methanesulfonamide


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 N-[(1R)-1- [5-(6-Chloro-1,1-Dimethyl-3-Oxo-Isoindolin-2-Yl)-3- Pyridyl]Ethyl]Methanesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe601

b:51.2
occ:1.00
 FE B:HEC601 0.0 51.2 1.0
NA B:HEC601 2.0 51.4 1.0
NC B:HEC601 2.0 51.1 1.0
NB B:HEC601 2.0 50.9 1.0
ND B:HEC601 2.0 51.3 1.0
N16 B:O4T602 2.3 47.6 1.0
SG B:CYS450 2.4 49.6 1.0
C4B B:HEC601 3.0 51.2 1.0
C1D B:HEC601 3.0 51.7 1.0
C1C B:HEC601 3.0 51.0 1.0
C4C B:HEC601 3.0 51.4 1.0
C1B B:HEC601 3.0 51.3 1.0
C4A B:HEC601 3.0 51.4 1.0
C4D B:HEC601 3.0 51.6 1.0
C15 B:O4T602 3.1 50.4 1.0
C1A B:HEC601 3.1 51.6 1.0
C17 B:O4T602 3.3 47.8 1.0
CB B:CYS450 3.3 46.1 1.0
CHC B:HEC601 3.4 51.7 1.0
CHD B:HEC601 3.4 52.1 1.0
CHB B:HEC601 3.4 51.7 1.0
CHA B:HEC601 3.5 52.0 1.0
CA B:CYS450 4.1 46.8 1.0
C2C B:HEC601 4.2 51.6 1.0
C3C B:HEC601 4.2 51.7 1.0
C2D B:HEC601 4.3 52.1 1.0
C3B B:HEC601 4.3 51.6 1.0
C2B B:HEC601 4.3 51.4 1.0
C3A B:HEC601 4.3 52.0 1.0
C3D B:HEC601 4.3 52.2 1.0
C2A B:HEC601 4.3 52.0 1.0
C14 B:O4T602 4.4 55.1 1.0
C19 B:O4T602 4.6 50.2 1.0
C B:CYS450 4.8 50.7 1.0
N B:LEU451 4.9 46.1 1.0
N B:GLY452 4.9 49.2 1.0

Iron binding site 3 out of 3 in 6xz8

Go back to Iron Binding Sites List in 6xz8
Iron binding site 3 out of 3 in the Structure of Aldosterone Synthase (CYP11B2) in Complex with N-[(1R)-1- [5-(6-Chloro-1,1-Dimethyl-3-Oxo-Isoindolin-2-Yl)-3- Pyridyl]Ethyl]Methanesulfonamide


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 N-[(1R)-1- [5-(6-Chloro-1,1-Dimethyl-3-Oxo-Isoindolin-2-Yl)-3- Pyridyl]Ethyl]Methanesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Fe601

b:45.1
occ:1.00
 FE C:HEC601 0.0 45.1 1.0
NA C:HEC601 2.0 45.3 1.0
ND C:HEC601 2.0 45.2 1.0
NC C:HEC601 2.0 45.0 1.0
NB C:HEC601 2.0 44.8 1.0
N16 C:O4T602 2.1 51.4 1.0
SG C:CYS450 2.5 60.3 1.0
C17 C:O4T602 2.8 52.2 1.0
C4D C:HEC601 3.0 45.6 1.0
C4B C:HEC601 3.0 45.1 1.0
C1C C:HEC601 3.0 45.0 1.0
C1B C:HEC601 3.0 45.2 1.0
C1D C:HEC601 3.0 45.6 1.0
C1A C:HEC601 3.0 45.5 1.0
C4A C:HEC601 3.0 45.3 1.0
C4C C:HEC601 3.0 45.3 1.0
C15 C:O4T602 3.1 52.0 1.0
CHA C:HEC601 3.4 46.0 1.0
CHC C:HEC601 3.4 45.6 1.0
CHB C:HEC601 3.4 45.6 1.0
CB C:CYS450 3.5 56.4 1.0
CHD C:HEC601 3.5 46.0 1.0
C19 C:O4T602 4.2 53.8 1.0
C2C C:HEC601 4.2 45.6 1.0
C3C C:HEC601 4.2 45.7 1.0
C2A C:HEC601 4.2 45.9 1.0
CA C:CYS450 4.2 56.1 1.0
C2B C:HEC601 4.2 45.3 1.0
C3A C:HEC601 4.3 45.9 1.0
C3B C:HEC601 4.3 45.5 1.0
C3D C:HEC601 4.3 46.1 1.0
C2D C:HEC601 4.3 46.0 1.0
C14 C:O4T602 4.3 53.4 1.0
C18 C:O4T602 4.8 53.1 1.0
C C:CYS450 5.0 56.3 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: Sun Dec 13 17:30:01 2020

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