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Magnesium in PDB 5sie: Crystal Structure of Human Phosphodiesterase 10 in Complex with 5- Chloro-8-Hydroxy-2-Methyl-1,4-Dihydropyrrolo[3,4-B]Indol-3-One

Enzymatic activity of Crystal Structure of Human Phosphodiesterase 10 in Complex with 5- Chloro-8-Hydroxy-2-Methyl-1,4-Dihydropyrrolo[3,4-B]Indol-3-One

All present enzymatic activity of Crystal Structure of Human Phosphodiesterase 10 in Complex with 5- Chloro-8-Hydroxy-2-Methyl-1,4-Dihydropyrrolo[3,4-B]Indol-3-One:
3.1.4.17;

Protein crystallography data

The structure of Crystal Structure of Human Phosphodiesterase 10 in Complex with 5- Chloro-8-Hydroxy-2-Methyl-1,4-Dihydropyrrolo[3,4-B]Indol-3-One, PDB code: 5sie was solved by C.Joseph, J.Benz, A.Flohr, M.Boehringer, M.G.Rudolph, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 43.64 / 2.12
Space group H 3
Cell size a, b, c (Å), α, β, γ (°) 135.08, 135.08, 235.206, 90, 90, 120
R / Rfree (%) 18.6 / 22

Other elements in 5sie:

The structure of Crystal Structure of Human Phosphodiesterase 10 in Complex with 5- Chloro-8-Hydroxy-2-Methyl-1,4-Dihydropyrrolo[3,4-B]Indol-3-One also contains other interesting chemical elements:

Chlorine (Cl) 4 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 5- Chloro-8-Hydroxy-2-Methyl-1,4-Dihydropyrrolo[3,4-B]Indol-3-One (pdb code 5sie). 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 5- Chloro-8-Hydroxy-2-Methyl-1,4-Dihydropyrrolo[3,4-B]Indol-3-One, PDB code: 5sie:
Jump to Magnesium binding site number: 1; 2; 3; 4;

Magnesium binding site 1 out of 4 in 5sie

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Magnesium binding site 1 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 5- Chloro-8-Hydroxy-2-Methyl-1,4-Dihydropyrrolo[3,4-B]Indol-3-One


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 5- Chloro-8-Hydroxy-2-Methyl-1,4-Dihydropyrrolo[3,4-B]Indol-3-One within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg802

b:28.2
occ:1.00
 O A:HOH995 2.0 29.3 1.0
OD1 A:ASP564 2.0 29.7 1.0
O A:HOH950 2.0 30.9 1.0
O A:HOH919 2.0 24.5 1.0
O A:HOH946 2.1 24.7 1.0
O A:HOH920 2.2 28.5 1.0
CG A:ASP564 3.0 29.3 1.0
OD2 A:ASP564 3.4 29.4 1.0
ZN A:ZN801 3.8 33.3 1.0
NE2 A:HIS595 4.0 30.0 1.0
OE2 A:GLU592 4.1 37.6 1.0
O A:HOH977 4.1 34.5 1.0
O A:HOH964 4.2 38.1 1.0
CD2 A:HIS567 4.2 32.1 1.0
CD2 A:HIS563 4.3 27.8 1.0
OG1 A:THR633 4.3 34.9 1.0
CD2 A:HIS595 4.3 29.4 1.0
O A:HIS563 4.4 30.5 1.0
NE2 A:HIS567 4.4 31.6 1.0
CB A:ASP564 4.4 28.0 1.0
OD2 A:ASP674 4.5 35.8 1.0
O A:THR633 4.5 34.0 1.0
CD2 A:HIS525 4.6 31.5 1.0
NE2 A:HIS563 4.7 28.1 1.0
NE2 A:HIS525 4.7 31.8 1.0
CA A:ASP564 4.8 30.2 1.0
CB A:THR633 4.8 31.9 1.0
CG A:GLU592 4.8 33.2 1.0
CD A:GLU592 4.8 36.2 1.0

Magnesium binding site 2 out of 4 in 5sie

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Magnesium binding site 2 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 5- Chloro-8-Hydroxy-2-Methyl-1,4-Dihydropyrrolo[3,4-B]Indol-3-One


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 5- Chloro-8-Hydroxy-2-Methyl-1,4-Dihydropyrrolo[3,4-B]Indol-3-One within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Mg802

b:26.6
occ:1.00
 O B:HOH917 1.9 28.8 1.0
O B:HOH938 1.9 22.4 1.0
O B:HOH908 2.1 23.9 1.0
O B:HOH984 2.1 24.8 1.0
OD1 B:ASP564 2.1 28.6 1.0
O B:HOH956 2.1 23.5 1.0
CG B:ASP564 3.1 28.5 1.0
OD2 B:ASP564 3.5 29.8 1.0
ZN B:ZN801 3.8 33.6 1.0
OE2 B:GLU592 4.0 31.9 1.0
O B:HOH953 4.0 38.3 1.0
NE2 B:HIS595 4.1 32.5 1.0
CD2 B:HIS563 4.2 30.6 1.0
OG1 B:THR633 4.2 28.8 1.0
CD2 B:HIS567 4.2 27.7 1.0
OD2 B:ASP674 4.3 31.9 1.0
NE2 B:HIS567 4.3 28.3 1.0
O B:HIS563 4.3 29.3 1.0
CD2 B:HIS595 4.4 35.0 1.0
O B:HOH963 4.4 36.7 1.0
CB B:ASP564 4.4 28.2 1.0
NE2 B:HIS563 4.5 28.2 1.0
O B:THR633 4.5 31.7 1.0
CD2 B:HIS525 4.6 32.4 1.0
CB B:THR633 4.7 29.2 1.0
NE2 B:HIS525 4.7 33.2 1.0
CA B:ASP564 4.8 27.3 1.0
CG B:GLU592 4.8 31.8 1.0
CD B:GLU592 4.8 31.9 1.0

Magnesium binding site 3 out of 4 in 5sie

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Magnesium binding site 3 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 5- Chloro-8-Hydroxy-2-Methyl-1,4-Dihydropyrrolo[3,4-B]Indol-3-One


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 5- Chloro-8-Hydroxy-2-Methyl-1,4-Dihydropyrrolo[3,4-B]Indol-3-One within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Mg802

b:31.6
occ:1.00
 O C:HOH964 2.0 27.1 1.0
O C:HOH931 2.0 30.6 1.0
O C:HOH994 2.0 31.3 1.0
O C:HOH979 2.1 29.4 1.0
O C:HOH923 2.1 28.2 1.0
OD1 C:ASP564 2.1 31.0 1.0
CG C:ASP564 3.1 31.2 1.0
OD2 C:ASP564 3.5 30.5 1.0
ZN C:ZN801 3.8 35.6 1.0
OE2 C:GLU592 4.0 34.4 1.0
O C:HOH973 4.1 41.7 1.0
NE2 C:HIS595 4.2 32.9 1.0
CD2 C:HIS563 4.2 28.9 1.0
CD2 C:HIS567 4.2 32.5 1.0
OG1 C:THR633 4.3 31.6 1.0
O C:HIS563 4.3 31.0 1.0
NE2 C:HIS567 4.4 33.9 1.0
OD2 C:ASP674 4.4 37.8 1.0
CD2 C:HIS595 4.4 32.8 1.0
O C:HOH967 4.4 40.5 1.0
CB C:ASP564 4.5 29.9 1.0
O C:THR633 4.5 32.1 1.0
NE2 C:HIS563 4.6 29.7 1.0
CB C:THR633 4.7 32.3 1.0
CG C:GLU592 4.8 31.4 1.0
CD C:GLU592 4.8 35.4 1.0
CD2 C:HIS525 4.8 39.5 1.0
CA C:ASP564 4.8 31.1 1.0
NE2 C:HIS525 4.8 36.6 1.0

Magnesium binding site 4 out of 4 in 5sie

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Magnesium binding site 4 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 5- Chloro-8-Hydroxy-2-Methyl-1,4-Dihydropyrrolo[3,4-B]Indol-3-One


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 5- Chloro-8-Hydroxy-2-Methyl-1,4-Dihydropyrrolo[3,4-B]Indol-3-One within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Mg802

b:42.5
occ:1.00
 O D:HOH953 2.1 38.9 1.0
O D:HOH921 2.1 32.3 1.0
O D:HOH943 2.1 33.0 1.0
O D:HOH925 2.1 37.6 1.0
OD1 D:ASP564 2.1 39.4 1.0
O D:HOH910 2.2 36.0 1.0
CG D:ASP564 3.2 41.0 1.0
OD2 D:ASP564 3.5 49.4 1.0
ZN D:ZN801 3.8 45.2 1.0
O D:HOH946 3.9 44.6 1.0
O D:HOH938 4.0 39.0 1.0
NE2 D:HIS595 4.0 43.3 1.0
OE2 D:GLU592 4.0 42.9 1.0
CD2 D:HIS567 4.2 45.3 1.0
OG1 D:THR633 4.3 39.4 1.0
CD2 D:HIS595 4.3 44.2 1.0
NE2 D:HIS567 4.3 42.5 1.0
O D:HIS563 4.3 37.5 1.0
CD2 D:HIS563 4.4 36.2 1.0
OD2 D:ASP674 4.4 48.1 1.0
CB D:ASP564 4.5 40.7 1.0
O D:THR633 4.6 43.7 1.0
CD2 D:HIS525 4.6 46.6 1.0
NE2 D:HIS525 4.7 48.8 1.0
CA D:ASP564 4.8 38.0 1.0
NE2 D:HIS563 4.8 35.6 1.0
CG D:GLU592 4.8 43.6 1.0
CD D:GLU592 4.8 42.1 1.0
CB D:THR633 4.8 39.7 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: Tue Aug 12 19:56:56 2025

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