Atomistry » Magnesium » PDB 4yoy-4z4f » 4yqh
Atomistry »
  Magnesium »
    PDB 4yoy-4z4f »
      4yqh »

Magnesium in PDB 4yqh: 2-[2-(4-Phenyl-1H-Imidazol-2-Yl)Ethyl]Quinoxaline (Sunovion Compound 14) Co-Crystallized with PDE10A

Enzymatic activity of 2-[2-(4-Phenyl-1H-Imidazol-2-Yl)Ethyl]Quinoxaline (Sunovion Compound 14) Co-Crystallized with PDE10A

All present enzymatic activity of 2-[2-(4-Phenyl-1H-Imidazol-2-Yl)Ethyl]Quinoxaline (Sunovion Compound 14) Co-Crystallized with PDE10A:
3.1.4.17; 3.1.4.35;

Protein crystallography data

The structure of 2-[2-(4-Phenyl-1H-Imidazol-2-Yl)Ethyl]Quinoxaline (Sunovion Compound 14) Co-Crystallized with PDE10A, PDB code: 4yqh was solved by D.Burdi, L.Herman, T.Wang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 50.00 / 2.31
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 50.150, 81.495, 159.677, 90.00, 90.00, 90.00
R / Rfree (%) 23.6 / 30.1

Other elements in 4yqh:

The structure of 2-[2-(4-Phenyl-1H-Imidazol-2-Yl)Ethyl]Quinoxaline (Sunovion Compound 14) Co-Crystallized with PDE10A also contains other interesting chemical elements:

Zinc (Zn) 2 atoms

Magnesium Binding Sites:

The binding sites of Magnesium atom in the 2-[2-(4-Phenyl-1H-Imidazol-2-Yl)Ethyl]Quinoxaline (Sunovion Compound 14) Co-Crystallized with PDE10A (pdb code 4yqh). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 2 binding sites of Magnesium where determined in the 2-[2-(4-Phenyl-1H-Imidazol-2-Yl)Ethyl]Quinoxaline (Sunovion Compound 14) Co-Crystallized with PDE10A, PDB code: 4yqh:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in 4yqh

Go back to Magnesium Binding Sites List in 4yqh
Magnesium binding site 1 out of 2 in the 2-[2-(4-Phenyl-1H-Imidazol-2-Yl)Ethyl]Quinoxaline (Sunovion Compound 14) Co-Crystallized with PDE10A


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of 2-[2-(4-Phenyl-1H-Imidazol-2-Yl)Ethyl]Quinoxaline (Sunovion Compound 14) Co-Crystallized with PDE10A within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg802

b:29.0
occ:1.00
OD1 A:ASP564 2.0 30.8 1.0
O A:HOH915 2.2 32.0 1.0
O A:HOH902 2.4 17.9 1.0
O A:HOH905 2.4 32.8 1.0
O A:HOH914 2.4 38.7 1.0
CG A:ASP564 3.2 35.9 1.0
NE2 A:HIS595 3.6 51.8 1.0
OE2 A:GLU592 3.7 56.5 1.0
OD2 A:ASP564 3.8 30.5 1.0
CD2 A:HIS595 3.8 50.9 1.0
CD2 A:HIS567 3.9 52.2 1.0
NE2 A:HIS567 4.0 51.1 1.0
O A:HIS563 4.3 41.3 1.0
ZN A:ZN801 4.3 37.9 1.0
CB A:ASP564 4.4 39.1 1.0
CD A:GLU592 4.4 56.8 1.0
CG A:GLU592 4.5 56.1 1.0
OG1 A:THR633 4.6 39.4 1.0
CA A:ASP564 4.6 40.5 1.0
CE1 A:HIS595 4.7 51.7 1.0
O A:HOH910 4.8 40.6 1.0
NE2 A:HIS525 4.8 42.1 1.0
CD2 A:HIS563 4.9 41.4 1.0
CD2 A:HIS525 4.9 43.9 1.0
OD2 A:ASP674 5.0 27.5 1.0

Magnesium binding site 2 out of 2 in 4yqh

Go back to Magnesium Binding Sites List in 4yqh
Magnesium binding site 2 out of 2 in the 2-[2-(4-Phenyl-1H-Imidazol-2-Yl)Ethyl]Quinoxaline (Sunovion Compound 14) Co-Crystallized with PDE10A


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of 2-[2-(4-Phenyl-1H-Imidazol-2-Yl)Ethyl]Quinoxaline (Sunovion Compound 14) Co-Crystallized with PDE10A within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Mg802

b:37.5
occ:1.00
OD1 B:ASP564 2.2 44.4 1.0
O B:HOH910 2.3 45.0 1.0
O B:HOH905 2.4 33.2 1.0
CG B:ASP564 3.3 44.4 1.0
OE2 B:GLU592 3.6 55.9 1.0
OD2 B:ASP564 3.7 43.0 1.0
OG1 B:THR633 3.7 47.8 1.0
NE2 B:HIS595 3.9 51.4 1.0
CD2 B:HIS595 4.0 51.7 1.0
ZN B:ZN801 4.1 46.4 1.0
O B:HIS563 4.2 45.7 1.0
CD2 B:HIS563 4.3 41.5 1.0
CB B:THR633 4.3 47.3 1.0
O B:THR633 4.3 47.4 1.0
CD B:GLU592 4.4 55.8 1.0
CG B:GLU592 4.5 55.1 1.0
O B:HOH913 4.6 38.5 1.0
CB B:ASP564 4.6 44.6 1.0
NE2 B:HIS563 4.7 43.4 1.0
CD2 B:HIS567 4.7 45.5 1.0
OD2 B:ASP674 4.7 46.8 1.0
CA B:ASP564 4.7 45.0 1.0
C B:THR633 4.8 47.6 1.0
NE2 B:HIS567 4.9 46.4 1.0
C B:HIS563 4.9 45.8 1.0
NE2 B:HIS525 5.0 46.4 1.0

Reference:

D.F.Burdi, J.E.Campbell, J.Wang, S.Zhao, H.Zhong, J.Wei, U.Campbell, L.Shao, L.Herman, P.Koch, P.G.Jones, M.C.Hewitt. Evolution and Synthesis of Novel Orally Bioavailable Inhibitors of PDE10A. Bioorg.Med.Chem.Lett. V. 25 1864 2015.
ISSN: ESSN 1464-3405
PubMed: 25863433
DOI: 10.1016/J.BMCL.2015.03.050
Page generated: Mon Dec 14 19:55:22 2020

Last articles

Zn in 8WB0
Zn in 8WAX
Zn in 8WAU
Zn in 8WAZ
Zn in 8WAY
Zn in 8WAV
Zn in 8WAW
Zn in 8WAT
Zn in 8W7M
Zn in 8WD3
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy