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Magnesium in PDB 5skt: Crystal Structure of Human Phosphodiesterase 10 in Complex with 7- (Cyclopropylmethoxy)-2-Methyl-4-Pyrrolidin-1- Ylquinazoline:Hydrochloride

Enzymatic activity of Crystal Structure of Human Phosphodiesterase 10 in Complex with 7- (Cyclopropylmethoxy)-2-Methyl-4-Pyrrolidin-1- Ylquinazoline:Hydrochloride

All present enzymatic activity of Crystal Structure of Human Phosphodiesterase 10 in Complex with 7- (Cyclopropylmethoxy)-2-Methyl-4-Pyrrolidin-1- Ylquinazoline:Hydrochloride:
3.1.4.17;

Protein crystallography data

The structure of Crystal Structure of Human Phosphodiesterase 10 in Complex with 7- (Cyclopropylmethoxy)-2-Methyl-4-Pyrrolidin-1- Ylquinazoline:Hydrochloride, PDB code: 5skt 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) 43.53 / 2.02
Space group H 3
Cell size a, b, c (Å), α, β, γ (°) 135.334, 135.334, 235.333, 90, 90, 120
R / Rfree (%) 18.4 / 22.4

Other elements in 5skt:

The structure of Crystal Structure of Human Phosphodiesterase 10 in Complex with 7- (Cyclopropylmethoxy)-2-Methyl-4-Pyrrolidin-1- Ylquinazoline:Hydrochloride 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 7- (Cyclopropylmethoxy)-2-Methyl-4-Pyrrolidin-1- Ylquinazoline:Hydrochloride (pdb code 5skt). 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- (Cyclopropylmethoxy)-2-Methyl-4-Pyrrolidin-1- Ylquinazoline:Hydrochloride, PDB code: 5skt:
Jump to Magnesium binding site number: 1; 2; 3; 4;

Magnesium binding site 1 out of 4 in 5skt

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Magnesium binding site 1 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 7- (Cyclopropylmethoxy)-2-Methyl-4-Pyrrolidin-1- Ylquinazoline:Hydrochloride


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- (Cyclopropylmethoxy)-2-Methyl-4-Pyrrolidin-1- Ylquinazoline:Hydrochloride within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg802

b:23.9
occ:1.00
 O A:HOH1012 1.9 24.8 1.0
O A:HOH939 2.0 27.5 1.0
OD1 A:ASP564 2.0 25.7 1.0
O A:HOH925 2.1 18.6 1.0
O A:HOH958 2.1 22.7 1.0
O A:HOH936 2.2 25.9 1.0
CG A:ASP564 3.1 25.3 1.0
OD2 A:ASP564 3.4 27.5 1.0
ZN A:ZN801 3.8 30.2 1.0
OE2 A:GLU592 3.9 30.4 1.0
O A:HOH999 4.0 29.7 1.0
NE2 A:HIS595 4.0 27.0 1.0
O A:HOH993 4.2 39.5 1.0
CD2 A:HIS567 4.2 29.2 1.0
OG1 A:THR633 4.3 28.3 1.0
CD2 A:HIS563 4.3 25.5 1.0
CD2 A:HIS595 4.3 24.9 1.0
O A:HIS563 4.4 27.5 1.0
CB A:ASP564 4.4 24.5 1.0
NE2 A:HIS567 4.4 30.7 1.0
OD2 A:ASP674 4.5 36.1 1.0
O A:THR633 4.5 30.1 1.0
NE2 A:HIS563 4.7 25.6 1.0
CD2 A:HIS525 4.7 27.4 1.0
NE2 A:HIS525 4.7 28.2 1.0
CB A:THR633 4.7 26.2 1.0
CD A:GLU592 4.8 30.5 1.0
CA A:ASP564 4.8 26.9 1.0
CG A:GLU592 4.8 27.9 1.0

Magnesium binding site 2 out of 4 in 5skt

Go back to Magnesium Binding Sites List in 5skt
Magnesium binding site 2 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 7- (Cyclopropylmethoxy)-2-Methyl-4-Pyrrolidin-1- Ylquinazoline:Hydrochloride


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- (Cyclopropylmethoxy)-2-Methyl-4-Pyrrolidin-1- Ylquinazoline:Hydrochloride within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Mg802

b:21.9
occ:1.00
 O B:HOH955 2.0 22.6 1.0
O B:HOH918 2.0 20.5 1.0
OD1 B:ASP564 2.1 24.9 1.0
O B:HOH961 2.1 21.5 1.0
O B:HOH1002 2.1 23.5 1.0
O B:HOH996 2.1 19.4 1.0
CG B:ASP564 3.0 24.7 1.0
OD2 B:ASP564 3.4 25.4 1.0
ZN B:ZN801 3.7 28.8 1.0
O B:HOH1019 3.8 49.8 1.0
O B:HOH963 3.9 30.0 1.0
OE2 B:GLU592 4.1 28.4 1.0
NE2 B:HIS595 4.1 25.5 1.0
CD2 B:HIS563 4.2 22.0 1.0
OG1 B:THR633 4.2 23.9 1.0
O B:HOH985 4.2 32.4 1.0
CD2 B:HIS567 4.3 28.3 1.0
OD2 B:ASP674 4.3 28.0 1.0
O B:HIS563 4.3 24.8 1.0
CD2 B:HIS595 4.4 27.2 1.0
NE2 B:HIS567 4.4 25.2 1.0
CB B:ASP564 4.4 24.8 1.0
NE2 B:HIS563 4.5 21.9 1.0
O B:THR633 4.5 24.8 1.0
CD2 B:HIS525 4.6 26.0 1.0
NE2 B:HIS525 4.6 27.3 1.0
CB B:THR633 4.7 24.8 1.0
CA B:ASP564 4.8 24.8 1.0
CG B:GLU592 4.8 27.4 1.0
CD B:GLU592 4.9 25.9 1.0

Magnesium binding site 3 out of 4 in 5skt

Go back to Magnesium Binding Sites List in 5skt
Magnesium binding site 3 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 7- (Cyclopropylmethoxy)-2-Methyl-4-Pyrrolidin-1- Ylquinazoline:Hydrochloride


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- (Cyclopropylmethoxy)-2-Methyl-4-Pyrrolidin-1- Ylquinazoline:Hydrochloride within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Mg802

b:25.3
occ:1.00
 O C:HOH967 2.0 29.2 1.0
O C:HOH993 2.0 24.2 1.0
OD1 C:ASP564 2.1 24.1 1.0
O C:HOH940 2.1 20.3 1.0
O C:HOH1019 2.1 24.9 1.0
O C:HOH932 2.2 20.9 1.0
CG C:ASP564 3.1 24.6 1.0
OD2 C:ASP564 3.5 25.6 1.0
ZN C:ZN801 3.8 30.5 1.0
O C:HOH1007 4.0 36.0 1.0
OE2 C:GLU592 4.0 30.2 1.0
NE2 C:HIS595 4.1 27.9 1.0
CD2 C:HIS563 4.1 23.6 1.0
CD2 C:HIS567 4.2 29.1 1.0
OG1 C:THR633 4.2 27.4 1.0
O C:HIS563 4.3 27.6 1.0
O C:HOH981 4.3 31.5 1.0
CD2 C:HIS595 4.3 26.9 1.0
OD2 C:ASP674 4.4 32.5 1.0
NE2 C:HIS567 4.4 31.0 1.0
CB C:ASP564 4.5 23.6 1.0
O C:THR633 4.5 29.9 1.0
NE2 C:HIS563 4.6 25.6 1.0
CB C:THR633 4.6 27.9 1.0
CD2 C:HIS525 4.6 31.2 1.0
NE2 C:HIS525 4.7 30.0 1.0
CA C:ASP564 4.7 26.3 1.0
CG C:GLU592 4.8 27.7 1.0
CD C:GLU592 4.8 30.5 1.0
C C:HIS563 5.0 25.9 1.0

Magnesium binding site 4 out of 4 in 5skt

Go back to Magnesium Binding Sites List in 5skt
Magnesium binding site 4 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 7- (Cyclopropylmethoxy)-2-Methyl-4-Pyrrolidin-1- Ylquinazoline:Hydrochloride


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- (Cyclopropylmethoxy)-2-Methyl-4-Pyrrolidin-1- Ylquinazoline:Hydrochloride within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Mg802

b:34.9
occ:1.00
 O D:HOH987 2.0 30.4 1.0
O D:HOH951 2.1 27.2 1.0
O D:HOH968 2.1 26.1 1.0
OD1 D:ASP564 2.1 31.9 1.0
O D:HOH929 2.1 29.4 1.0
O D:HOH925 2.1 32.0 1.0
CG D:ASP564 3.1 31.8 1.0
OD2 D:ASP564 3.4 35.3 1.0
ZN D:ZN801 3.8 37.4 1.0
O D:HOH963 3.9 37.4 1.0
O D:HOH980 4.0 40.0 1.0
OE2 D:GLU592 4.1 33.3 1.0
NE2 D:HIS595 4.1 35.0 1.0
OG1 D:THR633 4.2 30.4 1.0
CD2 D:HIS567 4.3 41.4 1.0
CD2 D:HIS563 4.4 29.4 1.0
CD2 D:HIS595 4.4 34.2 1.0
O D:HIS563 4.4 31.1 1.0
NE2 D:HIS567 4.4 38.2 1.0
O D:THR633 4.4 35.7 1.0
CB D:ASP564 4.5 32.6 1.0
OD2 D:ASP674 4.5 39.8 1.0
CD2 D:HIS525 4.6 38.8 1.0
NE2 D:HIS525 4.6 39.2 1.0
CB D:THR633 4.8 31.4 1.0
NE2 D:HIS563 4.8 27.2 1.0
CA D:ASP564 4.8 29.6 1.0
CG D:GLU592 4.9 37.5 1.0
CD D:GLU592 4.9 35.4 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 04:38:19 2024

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