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Magnesium in PDB 5dh4: PDE10 Complexed with 5-Chloro-N-[(2,4-Dimethylthiazol-5-Yl) Methyl]Pyrazolo[1,5-A]Pyrimidin-7-Amine

Enzymatic activity of PDE10 Complexed with 5-Chloro-N-[(2,4-Dimethylthiazol-5-Yl) Methyl]Pyrazolo[1,5-A]Pyrimidin-7-Amine

All present enzymatic activity of PDE10 Complexed with 5-Chloro-N-[(2,4-Dimethylthiazol-5-Yl) Methyl]Pyrazolo[1,5-A]Pyrimidin-7-Amine:
3.1.4.17; 3.1.4.35;

Protein crystallography data

The structure of PDE10 Complexed with 5-Chloro-N-[(2,4-Dimethylthiazol-5-Yl) Methyl]Pyrazolo[1,5-A]Pyrimidin-7-Amine, PDB code: 5dh4 was solved by Y.Yan, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 43.75 / 2.20
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 49.600, 81.200, 155.820, 90.00, 90.00, 90.00
R / Rfree (%) 20.3 / 23.3

Other elements in 5dh4:

The structure of PDE10 Complexed with 5-Chloro-N-[(2,4-Dimethylthiazol-5-Yl) Methyl]Pyrazolo[1,5-A]Pyrimidin-7-Amine also contains other interesting chemical elements:

Chlorine (Cl) 2 atoms
Zinc (Zn) 2 atoms

Magnesium Binding Sites:

The binding sites of Magnesium atom in the PDE10 Complexed with 5-Chloro-N-[(2,4-Dimethylthiazol-5-Yl) Methyl]Pyrazolo[1,5-A]Pyrimidin-7-Amine (pdb code 5dh4). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 2 binding sites of Magnesium where determined in the PDE10 Complexed with 5-Chloro-N-[(2,4-Dimethylthiazol-5-Yl) Methyl]Pyrazolo[1,5-A]Pyrimidin-7-Amine, PDB code: 5dh4:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in 5dh4

Go back to Magnesium Binding Sites List in 5dh4
Magnesium binding site 1 out of 2 in the PDE10 Complexed with 5-Chloro-N-[(2,4-Dimethylthiazol-5-Yl) Methyl]Pyrazolo[1,5-A]Pyrimidin-7-Amine


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of PDE10 Complexed with 5-Chloro-N-[(2,4-Dimethylthiazol-5-Yl) Methyl]Pyrazolo[1,5-A]Pyrimidin-7-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg802

b:39.2
occ:1.00
O A:HOH927 2.0 39.1 1.0
O A:HOH907 2.0 29.5 1.0
O A:HOH901 2.0 33.3 1.0
OD1 A:ASP554 2.0 37.5 1.0
O A:HOH905 2.0 23.1 1.0
O A:HOH926 2.2 39.9 1.0
CG A:ASP554 3.0 40.4 1.0
OD2 A:ASP554 3.4 35.9 1.0
OE2 A:GLU582 3.7 50.2 1.0
ZN A:ZN801 3.9 53.0 1.0
NE2 A:HIS585 4.0 53.6 1.0
OG1 A:THR623 4.2 33.9 1.0
O A:HOH909 4.2 47.2 1.0
O A:HIS553 4.2 45.1 1.0
C12 A:4PX804 4.2 27.1 0.5
CD2 A:HIS585 4.2 54.2 1.0
O A:HOH928 4.3 38.9 1.0
CD2 A:HIS557 4.3 53.2 1.0
CD2 A:HIS553 4.4 47.8 1.0
CB A:ASP554 4.4 41.3 1.0
O A:THR623 4.5 48.7 1.0
OD2 A:ASP664 4.5 43.4 1.0
NE2 A:HIS557 4.5 52.6 1.0
NE2 A:HIS515 4.6 39.4 1.0
CA A:ASP554 4.7 40.1 1.0
CD A:GLU582 4.7 55.6 1.0
CD2 A:HIS515 4.7 39.9 1.0
C11 A:4PX804 4.8 31.5 0.5
CG A:GLU582 4.8 51.7 1.0
CB A:THR623 4.8 38.2 1.0
NE2 A:HIS553 4.8 47.8 1.0
C A:HIS553 5.0 45.0 1.0

Magnesium binding site 2 out of 2 in 5dh4

Go back to Magnesium Binding Sites List in 5dh4
Magnesium binding site 2 out of 2 in the PDE10 Complexed with 5-Chloro-N-[(2,4-Dimethylthiazol-5-Yl) Methyl]Pyrazolo[1,5-A]Pyrimidin-7-Amine


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of PDE10 Complexed with 5-Chloro-N-[(2,4-Dimethylthiazol-5-Yl) Methyl]Pyrazolo[1,5-A]Pyrimidin-7-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Mg802

b:39.9
occ:1.00
OD1 B:ASP554 1.9 45.6 1.0
O B:HOH909 2.0 43.7 1.0
O B:HOH908 2.0 32.5 1.0
O B:HOH926 2.1 33.0 1.0
O B:HOH912 2.1 45.2 1.0
O B:HOH902 2.2 41.2 1.0
CG B:ASP554 2.9 44.7 1.0
OD2 B:ASP554 3.3 48.8 1.0
ZN B:ZN801 3.8 57.4 1.0
OE2 B:GLU582 3.9 58.6 1.0
NE2 B:HIS585 4.1 50.0 1.0
CD2 B:HIS557 4.2 48.4 1.0
O B:HOH925 4.2 41.7 1.0
CB B:ASP554 4.3 37.0 1.0
OG1 B:THR623 4.3 48.3 1.0
NE2 B:HIS515 4.3 45.3 1.0
O B:HIS553 4.3 41.1 1.0
CD2 B:HIS585 4.4 50.5 1.0
NE2 B:HIS557 4.4 47.7 1.0
CD2 B:HIS553 4.4 38.9 1.0
CD2 B:HIS515 4.5 45.2 1.0
O B:THR623 4.5 47.6 1.0
OD2 B:ASP664 4.5 49.6 1.0
CA B:ASP554 4.7 35.5 1.0
O B:HOH939 4.8 45.1 1.0
NE2 B:HIS553 4.8 38.6 1.0
CD B:GLU582 4.9 76.0 1.0
CB B:THR623 4.9 50.8 1.0
CG B:GLU582 5.0 60.1 1.0

Reference:

I.T.Raheem, J.D.Schreier, J.Fuerst, L.Gantert, E.D.Hostetler, S.Huszar, A.Joshi, M.Kandebo, S.H.Kim, J.Li, B.Ma, G.Mcgaughey, S.Sharma, W.D.Shipe, J.Uslaner, G.H.Vandeveer, Y.Yan, J.J.Renger, S.M.Smith, P.J.Coleman, C.D.Cox. Discovery of Pyrazolopyrimidine Phosphodiesterase 10A Inhibitors For the Treatment of Schizophrenia. Bioorg.Med.Chem.Lett. V. 26 126 2016.
ISSN: ESSN 1464-3405
PubMed: 26602277
DOI: 10.1016/J.BMCL.2015.11.013
Page generated: Sun Sep 29 02:47:04 2024

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