Atomistry » Chlorine » PDB 6xyy-6y80 » 6xz8
Atomistry »
  Chlorine »
    PDB 6xyy-6y80 »
      6xz8 »

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

Last articles

Cl in 3TX8
Cl in 3TX3
Cl in 3TX6
Cl in 3TWB
Cl in 3TW6
Cl in 3TUU
Cl in 3TWA
Cl in 3TW7
Cl in 3TVM
Cl in 3TV1
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy