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Chlorine 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:

Iron (Fe) 3 atoms

Chlorine Binding Sites:

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

Chlorine binding site 1 out of 3 in 6xz8

Go back to Chlorine Binding Sites List in 6xz8
Chlorine 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 Chlorine with other atoms in the Cl 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:Cl602

b:89.2
occ:1.00
 CL1 A:O4T602 0.0 89.2 1.0
C4 A:O4T602 1.7 77.0 1.0
C7 A:O4T602 2.7 70.9 1.0
C5 A:O4T602 2.8 70.1 1.0
NH1 A:ARG120 3.4 46.0 1.0
CZ3 A:TRP260 3.5 51.7 1.0
CH2 A:TRP260 3.5 52.3 1.0
C8 A:O4T602 3.9 64.4 1.0
C6 A:O4T602 4.0 65.5 1.0
CA A:GLU310 4.1 45.1 1.0
CG A:GLU310 4.1 58.6 1.0
CZ3 A:TRP116 4.4 46.3 1.0
N A:GLU310 4.5 45.9 1.0
C9 A:O4T602 4.5 62.9 1.0
O A:MET309 4.5 49.6 1.0
CB A:ALA313 4.5 47.4 1.0
C A:MET309 4.7 49.7 1.0
CZ A:ARG120 4.7 65.9 1.0
CB A:GLU310 4.7 46.3 1.0
CG A:MET309 4.7 50.2 1.0
CE3 A:TRP116 4.7 45.4 1.0
CE3 A:TRP260 4.8 50.8 1.0
CZ2 A:TRP260 4.8 53.0 1.0

Chlorine binding site 2 out of 3 in 6xz8

Go back to Chlorine Binding Sites List in 6xz8
Chlorine 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 Chlorine with other atoms in the Cl 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:Cl602

b:93.8
occ:1.00
 CL1 B:O4T602 0.0 93.8 1.0
C4 B:O4T602 1.7 80.5 1.0
C7 B:O4T602 2.7 72.9 1.0
C5 B:O4T602 2.8 73.6 1.0
CH2 B:TRP260 3.4 52.7 1.0
CZ3 B:TRP260 3.6 52.1 1.0
NH2 B:ARG120 3.7 65.5 1.0
C8 B:O4T602 4.0 66.3 1.0
CZ3 B:TRP116 4.0 55.3 1.0
C6 B:O4T602 4.0 68.2 1.0
CG B:GLU310 4.1 66.3 1.0
NH1 B:ARG120 4.1 62.6 1.0
CA B:GLU310 4.2 53.1 1.0
CE3 B:TRP116 4.3 53.8 1.0
CZ B:ARG120 4.4 80.0 1.0
C9 B:O4T602 4.5 65.5 1.0
CZ2 B:TRP260 4.6 52.8 1.0
N B:GLU310 4.6 54.3 1.0
CB B:GLU310 4.7 54.5 1.0
CH2 B:TRP116 4.7 56.2 1.0
CE3 B:TRP260 4.8 50.8 1.0
CB B:ALA313 4.9 54.6 1.0
OE2 B:GLU310 4.9 80.2 1.0
CG B:MET309 4.9 60.6 1.0
CD B:GLU310 4.9 87.4 1.0

Chlorine binding site 3 out of 3 in 6xz8

Go back to Chlorine Binding Sites List in 6xz8
Chlorine 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 Chlorine with other atoms in the Cl 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:Cl602

b:88.3
occ:1.00
 CL1 C:O4T602 0.0 88.3 1.0
C4 C:O4T602 1.7 75.6 1.0
C7 C:O4T602 2.7 69.1 1.0
C5 C:O4T602 2.7 68.6 1.0
CZ3 C:TRP260 3.3 55.4 1.0
CH2 C:TRP260 3.4 55.9 1.0
NH1 C:ARG120 3.6 68.2 1.0
C8 C:O4T602 4.0 62.5 1.0
C6 C:O4T602 4.0 64.1 1.0
CB C:ALA313 4.1 44.5 1.0
CA C:GLU310 4.2 51.3 1.0
O C:MET309 4.2 52.4 1.0
CG C:GLU310 4.5 67.7 1.0
C9 C:O4T602 4.5 61.3 1.0
N C:GLU310 4.5 50.9 1.0
CG C:MET309 4.6 54.5 1.0
C C:MET309 4.6 53.3 1.0
CE3 C:TRP260 4.6 54.1 1.0
CZ3 C:TRP116 4.6 50.7 1.0
CZ2 C:TRP260 4.7 55.2 1.0
CZ C:ARG120 4.9 80.4 1.0
CB C:GLU310 4.9 53.0 1.0
CE3 C:TRP116 4.9 49.5 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: Mon Jul 29 17:28:34 2024

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