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Magnesium in PDB 5shw: Crystal Structure of Human Phosphodiesterase 10 in Complex with (2- Phenyl-[1,2,4]Triazolo[1,5-A]Pyridin-7-Yl)Methanol

Enzymatic activity of Crystal Structure of Human Phosphodiesterase 10 in Complex with (2- Phenyl-[1,2,4]Triazolo[1,5-A]Pyridin-7-Yl)Methanol

All present enzymatic activity of Crystal Structure of Human Phosphodiesterase 10 in Complex with (2- Phenyl-[1,2,4]Triazolo[1,5-A]Pyridin-7-Yl)Methanol:
3.1.4.17;

Protein crystallography data

The structure of Crystal Structure of Human Phosphodiesterase 10 in Complex with (2- Phenyl-[1,2,4]Triazolo[1,5-A]Pyridin-7-Yl)Methanol, PDB code: 5shw was solved by C.Joseph, J.Benz, A.Flohr, M.G.Rudolph, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 43.69 / 2.19
Space group H 3
Cell size a, b, c (Å), α, β, γ (°) 134.933, 134.933, 235.56, 90, 90, 120
R / Rfree (%) 17.8 / 22.4

Other elements in 5shw:

The structure of Crystal Structure of Human Phosphodiesterase 10 in Complex with (2- Phenyl-[1,2,4]Triazolo[1,5-A]Pyridin-7-Yl)Methanol also contains other interesting chemical elements:

Zinc (Zn) 4 atoms

Magnesium Binding Sites:

The binding sites of Magnesium atom in the Crystal Structure of Human Phosphodiesterase 10 in Complex with (2- Phenyl-[1,2,4]Triazolo[1,5-A]Pyridin-7-Yl)Methanol (pdb code 5shw). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 4 binding sites of Magnesium where determined in the Crystal Structure of Human Phosphodiesterase 10 in Complex with (2- Phenyl-[1,2,4]Triazolo[1,5-A]Pyridin-7-Yl)Methanol, PDB code: 5shw:
Jump to Magnesium binding site number: 1; 2; 3; 4;

Magnesium binding site 1 out of 4 in 5shw

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Magnesium binding site 1 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with (2- Phenyl-[1,2,4]Triazolo[1,5-A]Pyridin-7-Yl)Methanol


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Crystal Structure of Human Phosphodiesterase 10 in Complex with (2- Phenyl-[1,2,4]Triazolo[1,5-A]Pyridin-7-Yl)Methanol within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg802

b:31.8
occ:1.00
 O A:HOH977 1.9 29.6 1.0
OD1 A:ASP564 2.0 30.7 1.0
O A:HOH943 2.0 29.3 1.0
O A:HOH942 2.0 31.4 1.0
O A:HOH941 2.0 27.7 1.0
O A:HOH937 2.1 36.3 1.0
CG A:ASP564 3.0 32.9 1.0
OD2 A:ASP564 3.4 31.9 1.0
ZN A:ZN801 3.8 38.6 1.0
O A:HOH983 3.8 48.4 1.0
O A:HOH962 4.0 38.5 1.0
OE2 A:GLU592 4.0 40.2 1.0
NE2 A:HIS595 4.0 34.6 1.0
CD2 A:HIS567 4.2 38.2 1.0
CD2 A:HIS595 4.3 32.6 1.0
CD2 A:HIS563 4.3 32.0 1.0
OG1 A:THR633 4.3 36.8 1.0
CB A:ASP564 4.4 32.1 1.0
O A:HIS563 4.4 33.2 1.0
NE2 A:HIS567 4.4 37.2 1.0
O A:HOH975 4.4 40.1 1.0
OD2 A:ASP674 4.5 40.8 1.0
O A:THR633 4.5 36.6 1.0
CD2 A:HIS525 4.6 36.3 1.0
NE2 A:HIS525 4.6 34.9 1.0
NE2 A:HIS563 4.7 32.5 1.0
CB A:THR633 4.7 34.9 1.0
CA A:ASP564 4.8 33.1 1.0
CG A:GLU592 4.8 37.6 1.0
CD A:GLU592 4.8 38.2 1.0

Magnesium binding site 2 out of 4 in 5shw

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Magnesium binding site 2 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with (2- Phenyl-[1,2,4]Triazolo[1,5-A]Pyridin-7-Yl)Methanol


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Crystal Structure of Human Phosphodiesterase 10 in Complex with (2- Phenyl-[1,2,4]Triazolo[1,5-A]Pyridin-7-Yl)Methanol within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Mg802

b:29.1
occ:1.00
 O B:HOH908 1.9 32.0 1.0
O B:HOH949 1.9 23.7 1.0
O B:HOH960 2.0 27.4 1.0
OD1 B:ASP564 2.1 32.8 1.0
O B:HOH977 2.1 27.9 1.0
O B:HOH907 2.1 24.3 1.0
CG B:ASP564 3.0 32.7 1.0
OD2 B:ASP564 3.3 36.2 1.0
ZN B:ZN801 3.8 37.5 1.0
O B:HOH967 3.8 40.2 1.0
OE2 B:GLU592 4.0 38.3 1.0
NE2 B:HIS595 4.1 35.9 1.0
CD2 B:HIS563 4.1 30.4 1.0
OG1 B:THR633 4.2 32.6 1.0
O B:HOH942 4.3 34.6 1.0
CD2 B:HIS567 4.3 31.9 1.0
CD2 B:HIS595 4.3 39.3 1.0
O B:HIS563 4.3 35.6 1.0
OD2 B:ASP674 4.4 37.6 1.0
CB B:ASP564 4.4 32.8 1.0
NE2 B:HIS563 4.4 29.9 1.0
NE2 B:HIS567 4.4 31.7 1.0
O B:THR633 4.5 35.1 1.0
CD2 B:HIS525 4.6 37.9 1.0
CB B:THR633 4.7 32.0 1.0
NE2 B:HIS525 4.7 37.3 1.0
CA B:ASP564 4.8 34.9 1.0
CG B:GLU592 4.8 34.2 1.0
CD B:GLU592 4.8 35.8 1.0

Magnesium binding site 3 out of 4 in 5shw

Go back to Magnesium Binding Sites List in 5shw
Magnesium binding site 3 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with (2- Phenyl-[1,2,4]Triazolo[1,5-A]Pyridin-7-Yl)Methanol


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 3 of Crystal Structure of Human Phosphodiesterase 10 in Complex with (2- Phenyl-[1,2,4]Triazolo[1,5-A]Pyridin-7-Yl)Methanol within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Mg802

b:34.2
occ:1.00
 O C:HOH934 2.0 31.9 1.0
O C:HOH910 2.0 29.1 1.0
O C:HOH991 2.0 34.8 1.0
OD1 C:ASP564 2.0 32.3 1.0
O C:HOH938 2.1 27.3 1.0
O C:HOH959 2.1 30.1 1.0
CG C:ASP564 3.0 34.5 1.0
OD2 C:ASP564 3.3 30.7 1.0
ZN C:ZN801 3.8 40.8 1.0
O C:HOH979 3.8 42.5 1.0
NE2 C:HIS595 4.0 36.3 1.0
OE2 C:GLU592 4.2 43.7 1.0
OG1 C:THR633 4.2 34.9 1.0
CD2 C:HIS567 4.2 36.1 1.0
CD2 C:HIS563 4.2 34.0 1.0
OD2 C:ASP674 4.3 35.2 1.0
O C:HIS563 4.3 31.3 1.0
CD2 C:HIS595 4.3 37.5 1.0
NE2 C:HIS567 4.3 38.5 1.0
CB C:ASP564 4.4 31.1 1.0
O C:THR633 4.5 38.7 1.0
O C:HOH971 4.5 43.4 1.0
NE2 C:HIS563 4.7 34.9 1.0
CB C:THR633 4.7 35.2 1.0
CD2 C:HIS525 4.7 39.7 1.0
CA C:ASP564 4.8 33.9 1.0
NE2 C:HIS525 4.8 42.7 1.0
CG C:GLU592 4.9 37.4 1.0
CD C:GLU592 5.0 39.6 1.0

Magnesium binding site 4 out of 4 in 5shw

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Magnesium binding site 4 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with (2- Phenyl-[1,2,4]Triazolo[1,5-A]Pyridin-7-Yl)Methanol


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 4 of Crystal Structure of Human Phosphodiesterase 10 in Complex with (2- Phenyl-[1,2,4]Triazolo[1,5-A]Pyridin-7-Yl)Methanol within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Mg802

b:42.5
occ:1.00
 O D:HOH916 2.0 34.7 1.0
O D:HOH923 2.1 40.0 1.0
O D:HOH910 2.1 44.0 1.0
O D:HOH937 2.1 39.6 1.0
O D:HOH936 2.2 43.1 1.0
OD1 D:ASP564 2.2 43.9 1.0
CG D:ASP564 3.2 40.7 1.0
OD2 D:ASP564 3.5 49.0 1.0
ZN D:ZN801 3.8 48.6 1.0
O D:HOH938 3.9 43.3 1.0
O D:HOH939 4.0 42.0 1.0
OE2 D:GLU592 4.1 50.6 1.0
NE2 D:HIS595 4.2 49.5 1.0
OG1 D:THR633 4.2 43.2 1.0
CD2 D:HIS563 4.2 43.6 1.0
CD2 D:HIS567 4.3 53.5 1.0
CD2 D:HIS595 4.3 47.8 1.0
O D:HIS563 4.3 40.8 1.0
OD2 D:ASP674 4.3 51.3 1.0
O D:THR633 4.5 49.3 1.0
CB D:ASP564 4.5 41.0 1.0
NE2 D:HIS567 4.5 51.0 1.0
NE2 D:HIS563 4.7 41.2 1.0
CB D:THR633 4.7 43.2 1.0
CD2 D:HIS525 4.7 46.9 1.0
CG D:GLU592 4.8 48.3 1.0
CA D:ASP564 4.8 41.3 1.0
CD D:GLU592 4.9 50.2 1.0
NE2 D:HIS525 4.9 51.0 1.0
O D:HOH943 4.9 40.3 1.0

Reference:

A.Flohr, D.Schlatter, B.Kuhn, M.G.Rudolph. Crystal Structure of A Human Phosphodiesterase 10 Complex To Be Published.
Page generated: Mon Sep 30 04:03:17 2024

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