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Magnesium in PDB 5sk7: Crystal Structure of Human Phosphodiesterase 10 in Complex with 7- Bromo-N,N-Dimethyl-[1,2,4]Triazolo[1,5-A]Pyridin-2-Amine

Enzymatic activity of Crystal Structure of Human Phosphodiesterase 10 in Complex with 7- Bromo-N,N-Dimethyl-[1,2,4]Triazolo[1,5-A]Pyridin-2-Amine

All present enzymatic activity of Crystal Structure of Human Phosphodiesterase 10 in Complex with 7- Bromo-N,N-Dimethyl-[1,2,4]Triazolo[1,5-A]Pyridin-2-Amine:
3.1.4.17;

Protein crystallography data

The structure of Crystal Structure of Human Phosphodiesterase 10 in Complex with 7- Bromo-N,N-Dimethyl-[1,2,4]Triazolo[1,5-A]Pyridin-2-Amine, PDB code: 5sk7 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) 43.43 / 2.29
Space group H 3
Cell size a, b, c (Å), α, β, γ (°) 135, 135, 234.995, 90, 90, 120
R / Rfree (%) 18 / 23

Other elements in 5sk7:

The structure of Crystal Structure of Human Phosphodiesterase 10 in Complex with 7- Bromo-N,N-Dimethyl-[1,2,4]Triazolo[1,5-A]Pyridin-2-Amine also contains other interesting chemical elements:

Bromine (Br) 6 atoms
Zinc (Zn) 4 atoms

Magnesium Binding Sites:

The binding sites of Magnesium atom in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 7- Bromo-N,N-Dimethyl-[1,2,4]Triazolo[1,5-A]Pyridin-2-Amine (pdb code 5sk7). 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 7- Bromo-N,N-Dimethyl-[1,2,4]Triazolo[1,5-A]Pyridin-2-Amine, PDB code: 5sk7:
Jump to Magnesium binding site number: 1; 2; 3; 4;

Magnesium binding site 1 out of 4 in 5sk7

Go back to Magnesium Binding Sites List in 5sk7
Magnesium binding site 1 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 7- Bromo-N,N-Dimethyl-[1,2,4]Triazolo[1,5-A]Pyridin-2-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 7- Bromo-N,N-Dimethyl-[1,2,4]Triazolo[1,5-A]Pyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg802

b:37.0
occ:1.00
 OD1 A:ASP564 1.9 37.5 1.0
O A:HOH960 1.9 30.4 1.0
O A:HOH945 2.0 29.9 1.0
O A:HOH937 2.1 34.2 1.0
O A:HOH942 2.2 34.8 1.0
O A:HOH907 2.2 38.1 1.0
CG A:ASP564 2.9 37.3 1.0
OD2 A:ASP564 3.3 38.0 1.0
ZN A:ZN801 3.8 42.2 1.0
O A:HOH957 4.0 36.4 1.0
NE2 A:HIS595 4.0 32.6 1.0
OE2 A:GLU592 4.1 46.3 1.0
O A:HOH934 4.1 46.6 1.0
CD2 A:HIS567 4.2 43.1 1.0
CD2 A:HIS595 4.3 35.9 1.0
CB A:ASP564 4.3 33.6 1.0
CD2 A:HIS563 4.3 34.7 1.0
OG1 A:THR633 4.3 37.0 1.0
O A:HIS563 4.4 40.4 1.0
NE2 A:HIS567 4.4 43.0 1.0
CD2 A:HIS525 4.6 44.2 1.0
O A:THR633 4.6 38.5 1.0
NE2 A:HIS525 4.6 41.3 1.0
CA A:ASP564 4.6 37.1 1.0
OD2 A:ASP674 4.6 52.7 1.0
NE2 A:HIS563 4.7 32.3 1.0
CB A:THR633 4.8 35.7 1.0
CG A:GLU592 4.8 38.2 1.0
CD A:GLU592 4.9 41.1 1.0

Magnesium binding site 2 out of 4 in 5sk7

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Magnesium binding site 2 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 7- Bromo-N,N-Dimethyl-[1,2,4]Triazolo[1,5-A]Pyridin-2-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 7- Bromo-N,N-Dimethyl-[1,2,4]Triazolo[1,5-A]Pyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Mg802

b:33.9
occ:1.00
 O B:HOH929 1.9 32.0 1.0
O B:HOH923 1.9 25.8 1.0
O B:HOH955 2.0 28.7 1.0
O B:HOH906 2.0 23.1 1.0
OD1 B:ASP564 2.1 32.8 1.0
O B:HOH924 2.2 25.5 1.0
CG B:ASP564 3.1 33.5 1.0
OD2 B:ASP564 3.5 36.4 1.0
ZN B:ZN801 3.7 39.1 1.0
O B:HOH941 3.8 33.7 1.0
OE2 B:GLU592 3.9 31.6 1.0
NE2 B:HIS595 4.1 37.1 1.0
CD2 B:HIS563 4.2 33.6 1.0
OG1 B:THR633 4.2 37.1 1.0
O B:HOH928 4.2 37.6 1.0
OD2 B:ASP674 4.2 46.6 1.0
CD2 B:HIS567 4.3 35.9 1.0
CD2 B:HIS595 4.3 39.2 1.0
NE2 B:HIS567 4.4 39.1 1.0
O B:HIS563 4.5 37.4 1.0
CB B:ASP564 4.5 31.6 1.0
NE2 B:HIS563 4.5 32.0 1.0
O B:THR633 4.5 34.6 1.0
CD2 B:HIS525 4.6 33.5 1.0
CB B:THR633 4.6 36.0 1.0
NE2 B:HIS525 4.7 35.9 1.0
CA B:ASP564 4.8 34.5 1.0
CD B:GLU592 4.8 37.6 1.0
CG B:GLU592 4.9 37.8 1.0
OD1 B:ASP674 5.0 38.3 1.0

Magnesium binding site 3 out of 4 in 5sk7

Go back to Magnesium Binding Sites List in 5sk7
Magnesium binding site 3 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 7- Bromo-N,N-Dimethyl-[1,2,4]Triazolo[1,5-A]Pyridin-2-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 7- Bromo-N,N-Dimethyl-[1,2,4]Triazolo[1,5-A]Pyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Mg802

b:37.7
occ:1.00
 O C:HOH936 2.0 36.8 1.0
O C:HOH974 2.0 33.1 1.0
O C:HOH962 2.0 32.5 1.0
O C:HOH931 2.0 34.2 1.0
O C:HOH934 2.1 30.1 1.0
OD1 C:ASP564 2.2 34.9 1.0
CG C:ASP564 3.2 33.0 1.0
OD2 C:ASP564 3.5 35.4 1.0
ZN C:ZN801 3.9 42.3 1.0
OE2 C:GLU592 4.0 38.5 1.0
O C:HOH949 4.1 44.6 1.0
NE2 C:HIS595 4.1 40.1 1.0
CD2 C:HIS567 4.2 36.3 1.0
OG1 C:THR633 4.2 33.7 1.0
CD2 C:HIS563 4.2 35.9 1.0
O C:HOH947 4.3 39.8 1.0
CD2 C:HIS595 4.3 38.4 1.0
OD2 C:ASP674 4.3 40.1 1.0
O C:HIS563 4.4 35.3 1.0
NE2 C:HIS567 4.4 37.8 1.0
CB C:ASP564 4.5 32.5 1.0
O C:THR633 4.6 39.5 1.0
CB C:THR633 4.6 34.9 1.0
NE2 C:HIS563 4.7 38.9 1.0
NE2 C:HIS525 4.8 42.7 1.0
CD2 C:HIS525 4.8 44.2 1.0
CG C:GLU592 4.8 37.0 1.0
CA C:ASP564 4.8 34.4 1.0
CD C:GLU592 4.8 40.9 1.0

Magnesium binding site 4 out of 4 in 5sk7

Go back to Magnesium Binding Sites List in 5sk7
Magnesium binding site 4 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 7- Bromo-N,N-Dimethyl-[1,2,4]Triazolo[1,5-A]Pyridin-2-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 7- Bromo-N,N-Dimethyl-[1,2,4]Triazolo[1,5-A]Pyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Mg802

b:50.5
occ:1.00
 O D:HOH924 2.0 42.5 1.0
O D:HOH908 2.0 36.4 1.0
O D:HOH929 2.1 39.6 1.0
OD1 D:ASP564 2.1 49.0 1.0
O D:HOH914 2.2 45.5 1.0
O D:HOH902 2.2 45.5 1.0
CG D:ASP564 3.0 46.0 1.0
OD2 D:ASP564 3.3 54.2 1.0
O D:HOH915 3.8 42.1 1.0
ZN D:ZN801 3.8 52.2 1.0
O D:HOH919 3.9 48.3 1.0
NE2 D:HIS595 4.0 49.4 1.0
CD2 D:HIS567 4.1 55.2 1.0
OE2 D:GLU592 4.1 51.4 1.0
OG1 D:THR633 4.3 46.0 1.0
CD2 D:HIS595 4.3 49.0 1.0
NE2 D:HIS567 4.3 55.0 1.0
CD2 D:HIS563 4.3 44.2 1.0
O D:HIS563 4.4 49.5 1.0
OD2 D:ASP674 4.4 55.0 1.0
CB D:ASP564 4.4 45.1 1.0
CD2 D:HIS525 4.5 57.7 1.0
O D:THR633 4.5 49.8 1.0
NE2 D:HIS525 4.6 56.5 1.0
NE2 D:HIS563 4.7 40.6 1.0
CA D:ASP564 4.8 43.3 1.0
CB D:THR633 4.9 47.8 1.0
CG D:GLU592 4.9 50.2 1.0
CD D:GLU592 4.9 49.4 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 04:32:35 2024

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