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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

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