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Magnesium in PDB 5shr: Crystal Structure of Human Phosphodiesterase 10 in Complex with N-[(5, 8-Dimethyl-[1,2,4]Triazolo[1,5-A]Pyrazin-2-Yl)Methyl]-N,2-Dimethyl-5- Phenyl-1,2,4-Triazol-3-Amine

Enzymatic activity of Crystal Structure of Human Phosphodiesterase 10 in Complex with N-[(5, 8-Dimethyl-[1,2,4]Triazolo[1,5-A]Pyrazin-2-Yl)Methyl]-N,2-Dimethyl-5- Phenyl-1,2,4-Triazol-3-Amine

All present enzymatic activity of Crystal Structure of Human Phosphodiesterase 10 in Complex with N-[(5, 8-Dimethyl-[1,2,4]Triazolo[1,5-A]Pyrazin-2-Yl)Methyl]-N,2-Dimethyl-5- Phenyl-1,2,4-Triazol-3-Amine:
3.1.4.17;

Protein crystallography data

The structure of Crystal Structure of Human Phosphodiesterase 10 in Complex with N-[(5, 8-Dimethyl-[1,2,4]Triazolo[1,5-A]Pyrazin-2-Yl)Methyl]-N,2-Dimethyl-5- Phenyl-1,2,4-Triazol-3-Amine, PDB code: 5shr 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) 43.46 / 1.98
Space group H 3
Cell size a, b, c (Å), α, β, γ (°) 135.115, 135.115, 234.836, 90, 90, 120
R / Rfree (%) 18.2 / 23

Other elements in 5shr:

The structure of Crystal Structure of Human Phosphodiesterase 10 in Complex with N-[(5, 8-Dimethyl-[1,2,4]Triazolo[1,5-A]Pyrazin-2-Yl)Methyl]-N,2-Dimethyl-5- Phenyl-1,2,4-Triazol-3-Amine 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 N-[(5, 8-Dimethyl-[1,2,4]Triazolo[1,5-A]Pyrazin-2-Yl)Methyl]-N,2-Dimethyl-5- Phenyl-1,2,4-Triazol-3-Amine (pdb code 5shr). 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 N-[(5, 8-Dimethyl-[1,2,4]Triazolo[1,5-A]Pyrazin-2-Yl)Methyl]-N,2-Dimethyl-5- Phenyl-1,2,4-Triazol-3-Amine, PDB code: 5shr:
Jump to Magnesium binding site number: 1; 2; 3; 4;

Magnesium binding site 1 out of 4 in 5shr

Go back to Magnesium Binding Sites List in 5shr
Magnesium binding site 1 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with N-[(5, 8-Dimethyl-[1,2,4]Triazolo[1,5-A]Pyrazin-2-Yl)Methyl]-N,2-Dimethyl-5- Phenyl-1,2,4-Triazol-3-Amine


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 N-[(5, 8-Dimethyl-[1,2,4]Triazolo[1,5-A]Pyrazin-2-Yl)Methyl]-N,2-Dimethyl-5- Phenyl-1,2,4-Triazol-3-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg802

b:28.7
occ:1.00
 O A:HOH992 2.0 24.6 1.0
OD1 A:ASP564 2.0 26.3 1.0
O A:HOH964 2.0 27.3 1.0
O A:HOH927 2.1 23.4 1.0
O A:HOH914 2.2 24.5 1.0
O A:HOH954 2.2 24.6 1.0
CG A:ASP564 3.0 26.6 1.0
OD2 A:ASP564 3.4 27.5 1.0
ZN A:ZN801 3.8 30.8 1.0
O A:HOH973 3.8 41.9 1.0
OE2 A:GLU592 4.0 31.9 1.0
NE2 A:HIS595 4.1 23.5 1.0
O A:HOH961 4.2 29.8 1.0
CD2 A:HIS567 4.2 25.6 1.0
OG1 A:THR633 4.3 26.7 1.0
O A:HIS563 4.3 31.7 1.0
NE2 A:HIS567 4.4 26.1 1.0
CB A:ASP564 4.4 25.2 1.0
CD2 A:HIS595 4.4 24.2 1.0
CD2 A:HIS563 4.4 25.1 1.0
CD2 A:HIS525 4.5 26.8 1.0
NE2 A:HIS525 4.5 28.2 1.0
O A:THR633 4.6 28.6 1.0
OD2 A:ASP674 4.6 30.8 1.0
CB A:THR633 4.7 24.7 1.0
NE2 A:HIS563 4.8 25.6 1.0
CA A:ASP564 4.8 28.2 1.0
CD A:GLU592 4.8 28.2 1.0
CG A:GLU592 4.8 25.9 1.0

Magnesium binding site 2 out of 4 in 5shr

Go back to Magnesium Binding Sites List in 5shr
Magnesium binding site 2 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with N-[(5, 8-Dimethyl-[1,2,4]Triazolo[1,5-A]Pyrazin-2-Yl)Methyl]-N,2-Dimethyl-5- Phenyl-1,2,4-Triazol-3-Amine


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 N-[(5, 8-Dimethyl-[1,2,4]Triazolo[1,5-A]Pyrazin-2-Yl)Methyl]-N,2-Dimethyl-5- Phenyl-1,2,4-Triazol-3-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Mg802

b:25.4
occ:1.00
 O B:HOH985 2.0 21.3 1.0
O B:HOH944 2.0 28.5 1.0
O B:HOH921 2.1 20.9 1.0
O B:HOH1001 2.1 24.8 1.0
O B:HOH978 2.1 17.6 1.0
OD1 B:ASP564 2.2 24.1 1.0
CG B:ASP564 3.1 24.5 1.0
OD2 B:ASP564 3.5 28.2 1.0
O B:HOH1024 3.7 47.6 1.0
ZN B:ZN801 3.8 30.2 1.0
OE2 B:GLU592 3.8 29.4 1.0
NE2 B:HIS595 4.0 24.9 1.0
O B:HOH923 4.0 40.2 1.0
OG1 B:THR633 4.2 23.9 1.0
CD2 B:HIS567 4.2 23.7 1.0
O B:HOH947 4.3 24.4 1.0
CD2 B:HIS595 4.3 24.5 1.0
O B:HIS563 4.3 24.2 1.0
CD2 B:HIS563 4.3 22.8 1.0
NE2 B:HIS567 4.4 23.2 1.0
CB B:ASP564 4.5 22.9 1.0
O B:THR633 4.6 28.3 1.0
OD2 B:ASP674 4.6 24.7 1.0
CD2 B:HIS525 4.6 25.8 1.0
CB B:THR633 4.7 24.9 1.0
NE2 B:HIS563 4.7 20.9 1.0
CG B:GLU592 4.7 26.9 1.0
NE2 B:HIS525 4.7 29.7 1.0
CD B:GLU592 4.7 27.6 1.0
CA B:ASP564 4.7 22.9 1.0

Magnesium binding site 3 out of 4 in 5shr

Go back to Magnesium Binding Sites List in 5shr
Magnesium binding site 3 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with N-[(5, 8-Dimethyl-[1,2,4]Triazolo[1,5-A]Pyrazin-2-Yl)Methyl]-N,2-Dimethyl-5- Phenyl-1,2,4-Triazol-3-Amine


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 N-[(5, 8-Dimethyl-[1,2,4]Triazolo[1,5-A]Pyrazin-2-Yl)Methyl]-N,2-Dimethyl-5- Phenyl-1,2,4-Triazol-3-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Mg802

b:27.7
occ:1.00
 O C:HOH939 1.9 24.5 1.0
O C:HOH918 2.0 30.7 1.0
O C:HOH1007 2.0 20.8 1.0
OD1 C:ASP564 2.1 24.7 1.0
O C:HOH979 2.1 23.4 1.0
O C:HOH919 2.1 22.2 1.0
CG C:ASP564 3.1 24.2 1.0
OD2 C:ASP564 3.5 27.4 1.0
ZN C:ZN801 3.8 32.4 1.0
O C:HOH992 4.0 49.0 1.0
OE2 C:GLU592 4.0 29.3 1.0
NE2 C:HIS595 4.1 25.2 1.0
O C:HOH923 4.1 43.6 1.0
OG1 C:THR633 4.1 26.3 1.0
O C:HOH955 4.1 33.4 1.0
CD2 C:HIS567 4.2 27.8 1.0
CD2 C:HIS563 4.2 23.9 1.0
O C:HIS563 4.3 26.7 1.0
NE2 C:HIS567 4.4 29.9 1.0
OD2 C:ASP674 4.4 31.2 1.0
CD2 C:HIS595 4.4 23.2 1.0
CB C:ASP564 4.4 23.1 1.0
O C:THR633 4.5 30.5 1.0
NE2 C:HIS563 4.6 26.7 1.0
NE2 C:HIS525 4.7 29.5 1.0
CD2 C:HIS525 4.7 29.9 1.0
CB C:THR633 4.7 27.9 1.0
CA C:ASP564 4.8 24.7 1.0
CG C:GLU592 4.8 27.9 1.0
CD C:GLU592 4.8 28.2 1.0

Magnesium binding site 4 out of 4 in 5shr

Go back to Magnesium Binding Sites List in 5shr
Magnesium binding site 4 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with N-[(5, 8-Dimethyl-[1,2,4]Triazolo[1,5-A]Pyrazin-2-Yl)Methyl]-N,2-Dimethyl-5- Phenyl-1,2,4-Triazol-3-Amine


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 N-[(5, 8-Dimethyl-[1,2,4]Triazolo[1,5-A]Pyrazin-2-Yl)Methyl]-N,2-Dimethyl-5- Phenyl-1,2,4-Triazol-3-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Mg802

b:35.3
occ:1.00
 O D:HOH951 2.0 28.1 1.0
O D:HOH967 2.1 34.7 1.0
O D:HOH956 2.1 22.9 1.0
O D:HOH944 2.1 30.5 1.0
OD1 D:ASP564 2.1 30.2 1.0
O D:HOH913 2.2 33.6 1.0
CG D:ASP564 3.1 30.7 1.0
OD2 D:ASP564 3.4 34.4 1.0
ZN D:ZN801 3.7 35.6 1.0
O D:HOH912 3.8 40.1 1.0
O D:HOH957 4.0 44.0 1.0
NE2 D:HIS595 4.0 29.5 1.0
OE2 D:GLU592 4.1 34.8 1.0
OG1 D:THR633 4.1 35.6 1.0
CD2 D:HIS567 4.2 36.5 1.0
CD2 D:HIS595 4.3 29.9 1.0
CD2 D:HIS563 4.3 28.5 1.0
O D:HIS563 4.3 30.1 1.0
CB D:ASP564 4.4 33.2 1.0
NE2 D:HIS567 4.4 34.3 1.0
OD2 D:ASP674 4.5 36.6 1.0
CD2 D:HIS525 4.5 37.5 1.0
NE2 D:HIS525 4.5 41.0 1.0
O D:THR633 4.5 35.1 1.0
CB D:THR633 4.7 35.8 1.0
NE2 D:HIS563 4.7 27.1 1.0
CA D:ASP564 4.7 31.9 1.0
CG D:GLU592 4.8 37.4 1.0
CD D:GLU592 4.8 36.0 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 04:03:10 2024

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