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Magnesium in PDB 5sg1: Crystal Structure of Human Phosphodiesterase 10 in Complex with 2-[2- (2-Methyl-5-Pyrrolidin-1-Yl-1,2,4-Triazol-3-Yl)Ethyl]-[1,2, 4]Triazolo[1,5-A]Quinoline

Enzymatic activity of Crystal Structure of Human Phosphodiesterase 10 in Complex with 2-[2- (2-Methyl-5-Pyrrolidin-1-Yl-1,2,4-Triazol-3-Yl)Ethyl]-[1,2, 4]Triazolo[1,5-A]Quinoline

All present enzymatic activity of Crystal Structure of Human Phosphodiesterase 10 in Complex with 2-[2- (2-Methyl-5-Pyrrolidin-1-Yl-1,2,4-Triazol-3-Yl)Ethyl]-[1,2, 4]Triazolo[1,5-A]Quinoline:
3.1.4.17;

Protein crystallography data

The structure of Crystal Structure of Human Phosphodiesterase 10 in Complex with 2-[2- (2-Methyl-5-Pyrrolidin-1-Yl-1,2,4-Triazol-3-Yl)Ethyl]-[1,2, 4]Triazolo[1,5-A]Quinoline, PDB code: 5sg1 was solved by C.Joseph, J.Benz, A.Flohr, C.Lerner, M.G.Rudolph, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 44.12 / 2.41
Space group H 3
Cell size a, b, c (Å), α, β, γ (°) 136.603, 136.603, 237.758, 90, 90, 120
R / Rfree (%) 17.9 / 24.3

Other elements in 5sg1:

The structure of Crystal Structure of Human Phosphodiesterase 10 in Complex with 2-[2- (2-Methyl-5-Pyrrolidin-1-Yl-1,2,4-Triazol-3-Yl)Ethyl]-[1,2, 4]Triazolo[1,5-A]Quinoline 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-[2- (2-Methyl-5-Pyrrolidin-1-Yl-1,2,4-Triazol-3-Yl)Ethyl]-[1,2, 4]Triazolo[1,5-A]Quinoline (pdb code 5sg1). 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-[2- (2-Methyl-5-Pyrrolidin-1-Yl-1,2,4-Triazol-3-Yl)Ethyl]-[1,2, 4]Triazolo[1,5-A]Quinoline, PDB code: 5sg1:
Jump to Magnesium binding site number: 1; 2; 3; 4;

Magnesium binding site 1 out of 4 in 5sg1

Go back to Magnesium Binding Sites List in 5sg1
Magnesium binding site 1 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 2-[2- (2-Methyl-5-Pyrrolidin-1-Yl-1,2,4-Triazol-3-Yl)Ethyl]-[1,2, 4]Triazolo[1,5-A]Quinoline


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-[2- (2-Methyl-5-Pyrrolidin-1-Yl-1,2,4-Triazol-3-Yl)Ethyl]-[1,2, 4]Triazolo[1,5-A]Quinoline within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg802

b:44.1
occ:1.00
 O A:HOH934 2.0 42.1 1.0
O A:HOH904 2.0 36.5 1.0
OD1 A:ASP564 2.1 42.8 1.0
O A:HOH915 2.1 44.8 1.0
O A:HOH922 2.1 47.9 1.0
O A:HOH920 2.1 50.4 1.0
CG A:ASP564 3.0 46.8 1.0
OD2 A:ASP564 3.4 52.7 1.0
ZN A:ZN801 3.8 53.4 1.0
O A:HOH913 3.8 49.6 1.0
NE2 A:HIS595 4.1 38.7 1.0
O A:HOH929 4.2 45.9 1.0
OE2 A:GLU592 4.3 49.6 1.0
CD2 A:HIS567 4.3 45.6 1.0
O A:HIS563 4.4 48.0 1.0
CB A:ASP564 4.4 45.0 1.0
OG1 A:THR633 4.4 48.5 1.0
CD2 A:HIS563 4.4 40.2 1.0
CD2 A:HIS595 4.4 44.2 1.0
CD2 A:HIS525 4.4 54.2 1.0
NE2 A:HIS525 4.5 56.9 1.0
NE2 A:HIS563 4.5 39.6 1.0
NE2 A:HIS567 4.6 41.8 1.0
O A:THR633 4.6 45.5 1.0
OD2 A:ASP674 4.7 47.9 1.0
CA A:ASP564 4.8 45.4 1.0
CB A:THR633 4.8 45.2 1.0
CG A:GLU592 5.0 45.5 1.0

Magnesium binding site 2 out of 4 in 5sg1

Go back to Magnesium Binding Sites List in 5sg1
Magnesium binding site 2 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 2-[2- (2-Methyl-5-Pyrrolidin-1-Yl-1,2,4-Triazol-3-Yl)Ethyl]-[1,2, 4]Triazolo[1,5-A]Quinoline


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-[2- (2-Methyl-5-Pyrrolidin-1-Yl-1,2,4-Triazol-3-Yl)Ethyl]-[1,2, 4]Triazolo[1,5-A]Quinoline within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Mg802

b:42.9
occ:1.00
 O B:HOH915 2.0 37.8 1.0
O B:HOH921 2.0 44.2 1.0
O B:HOH934 2.0 36.4 1.0
O B:HOH920 2.0 39.1 1.0
OD1 B:ASP564 2.1 49.3 1.0
O B:HOH903 2.2 45.4 1.0
CG B:ASP564 3.1 44.4 1.0
OD2 B:ASP564 3.4 46.5 1.0
ZN B:ZN801 3.8 50.6 1.0
OE2 B:GLU592 3.9 49.6 1.0
NE2 B:HIS595 4.0 45.8 1.0
O B:HOH911 4.2 46.5 1.0
CD2 B:HIS563 4.3 40.2 1.0
CD2 B:HIS595 4.3 50.5 1.0
OG1 B:THR633 4.4 48.2 1.0
O B:HIS563 4.4 52.7 1.0
CD2 B:HIS567 4.5 47.1 1.0
CB B:ASP564 4.5 45.3 1.0
OD2 B:ASP674 4.5 48.4 1.0
NE2 B:HIS563 4.6 37.8 1.0
CD2 B:HIS525 4.6 51.6 1.0
O B:THR633 4.6 44.6 1.0
NE2 B:HIS525 4.7 44.6 1.0
NE2 B:HIS567 4.7 50.6 1.0
CA B:ASP564 4.8 49.0 1.0
CD B:GLU592 4.8 49.0 1.0
CB B:THR633 4.9 47.1 1.0
CG B:GLU592 4.9 46.3 1.0

Magnesium binding site 3 out of 4 in 5sg1

Go back to Magnesium Binding Sites List in 5sg1
Magnesium binding site 3 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 2-[2- (2-Methyl-5-Pyrrolidin-1-Yl-1,2,4-Triazol-3-Yl)Ethyl]-[1,2, 4]Triazolo[1,5-A]Quinoline


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-[2- (2-Methyl-5-Pyrrolidin-1-Yl-1,2,4-Triazol-3-Yl)Ethyl]-[1,2, 4]Triazolo[1,5-A]Quinoline within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Mg802

b:42.4
occ:1.00
 O C:HOH931 1.9 44.8 1.0
O C:HOH908 2.0 39.8 1.0
OD1 C:ASP564 2.1 48.0 1.0
O C:HOH939 2.2 33.9 1.0
O C:HOH951 2.2 38.7 1.0
O C:HOH922 2.2 33.5 1.0
CG C:ASP564 2.9 39.6 1.0
OD2 C:ASP564 3.2 44.5 1.0
ZN C:ZN801 3.6 49.8 1.0
O C:HOH928 3.9 56.2 1.0
CD2 C:HIS563 4.1 34.8 1.0
NE2 C:HIS595 4.2 43.7 1.0
OE2 C:GLU592 4.2 47.3 1.0
O C:HIS563 4.2 41.3 1.0
OG1 C:THR633 4.3 50.4 1.0
CB C:ASP564 4.3 36.9 1.0
OD2 C:ASP674 4.4 39.9 1.0
NE2 C:HIS563 4.4 34.9 1.0
CD2 C:HIS567 4.4 42.6 1.0
O C:HOH935 4.5 45.1 1.0
CD2 C:HIS595 4.5 42.8 1.0
CB C:THR633 4.6 48.3 1.0
NE2 C:HIS525 4.6 52.6 1.0
O C:THR633 4.7 43.5 1.0
CD2 C:HIS525 4.7 45.0 1.0
NE2 C:HIS567 4.7 44.2 1.0
CA C:ASP564 4.8 42.7 1.0

Magnesium binding site 4 out of 4 in 5sg1

Go back to Magnesium Binding Sites List in 5sg1
Magnesium binding site 4 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 2-[2- (2-Methyl-5-Pyrrolidin-1-Yl-1,2,4-Triazol-3-Yl)Ethyl]-[1,2, 4]Triazolo[1,5-A]Quinoline


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-[2- (2-Methyl-5-Pyrrolidin-1-Yl-1,2,4-Triazol-3-Yl)Ethyl]-[1,2, 4]Triazolo[1,5-A]Quinoline within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Mg802

b:68.5
occ:1.00
 O D:HOH903 1.9 63.2 1.0
O D:HOH904 2.0 63.5 1.0
OD1 D:ASP564 2.3 68.7 1.0
O D:HOH902 2.5 64.5 1.0
O D:HOH906 2.6 52.4 1.0
CG D:ASP564 3.4 74.0 1.0
OE2 D:GLU592 3.6 76.0 1.0
NE2 D:HIS595 3.6 79.6 1.0
CD2 D:HIS567 3.8 68.1 1.0
OD2 D:ASP564 3.8 89.4 1.0
NE2 D:HIS567 4.0 66.8 1.0
CD2 D:HIS595 4.1 80.1 1.0
ZN D:ZN801 4.5 76.2 1.0
CD D:GLU592 4.6 73.0 1.0
O D:HIS563 4.6 69.8 1.0
CD2 D:HIS525 4.6 81.0 1.0
NE2 D:HIS525 4.7 79.3 1.0
CB D:ASP564 4.7 68.0 1.0
CE1 D:HIS595 4.7 81.2 1.0
OG1 D:THR633 4.8 77.4 1.0
O D:THR633 4.9 65.8 1.0
CA D:ASP564 4.9 67.1 1.0
CG D:GLU592 5.0 69.0 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 03:40:50 2024

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