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Zinc 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
Magnesium (Mg) 4 atoms

Zinc Binding Sites:

The binding sites of Zinc 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 Zinc atom.
In total 4 binding sites of Zinc 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 Zinc binding site number: 1; 2; 3; 4;

Zinc binding site 1 out of 4 in 5sie

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Zinc 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 Zinc with other atoms in the Zn 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:Zn801

b:33.3
occ:1.00
 OD2 A:ASP564 2.1 29.4 1.0
NE2 A:HIS563 2.1 28.1 1.0
OD1 A:ASP674 2.1 31.6 1.0
NE2 A:HIS529 2.1 30.4 1.0
O A:HOH950 2.2 30.9 1.0
O A:HOH977 2.3 34.5 1.0
CD2 A:HIS563 3.0 27.8 1.0
CG A:ASP674 3.1 33.5 1.0
CD2 A:HIS529 3.1 29.9 1.0
CG A:ASP564 3.1 29.3 1.0
CE1 A:HIS529 3.2 31.6 1.0
CE1 A:HIS563 3.2 29.6 1.0
OD2 A:ASP674 3.3 35.8 1.0
OD1 A:ASP564 3.6 29.7 1.0
MG A:MG802 3.8 28.2 1.0
O A:HOH995 4.1 29.3 1.0
CG A:HIS563 4.1 29.6 1.0
CD2 A:HIS525 4.2 31.5 1.0
O A:HOH961 4.2 38.6 1.0
ND1 A:HIS563 4.2 28.2 1.0
CB A:ASP564 4.2 28.0 1.0
CG A:HIS529 4.2 30.1 1.0
ND1 A:HIS529 4.2 28.1 1.0
CB A:ASP674 4.4 31.9 1.0
NE2 A:HIS525 4.5 31.8 1.0
O A:HOH919 4.6 24.5 1.0
CG2 A:VAL533 4.7 27.3 1.0
O A:ASP674 4.8 29.7 1.0
CA A:ASP674 4.8 30.0 1.0

Zinc binding site 2 out of 4 in 5sie

Go back to Zinc Binding Sites List in 5sie
Zinc 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 Zinc with other atoms in the Zn 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:Zn801

b:33.6
occ:1.00
 OD2 B:ASP564 2.1 29.8 1.0
NE2 B:HIS563 2.1 28.2 1.0
O B:HOH938 2.1 22.4 1.0
NE2 B:HIS529 2.2 29.1 1.0
OD1 B:ASP674 2.2 33.5 1.0
O B:HOH953 2.4 38.3 1.0
CD2 B:HIS563 3.0 30.6 1.0
CG B:ASP674 3.1 31.6 1.0
CG B:ASP564 3.1 28.5 1.0
CD2 B:HIS529 3.1 30.0 1.0
CE1 B:HIS563 3.1 29.5 1.0
CE1 B:HIS529 3.2 31.6 1.0
OD2 B:ASP674 3.3 31.9 1.0
OD1 B:ASP564 3.5 28.6 1.0
MG B:MG802 3.8 26.6 1.0
O B:HOH984 4.0 24.8 1.0
CD2 B:HIS525 4.1 32.4 1.0
CG B:HIS563 4.2 29.5 1.0
ND1 B:HIS563 4.2 29.4 1.0
O B:HOH950 4.3 44.0 1.0
CG B:HIS529 4.3 31.0 1.0
ND1 B:HIS529 4.3 30.8 1.0
CB B:ASP564 4.3 28.2 1.0
CB B:ASP674 4.4 30.9 1.0
NE2 B:HIS525 4.5 33.2 1.0
O B:HOH917 4.5 28.8 1.0
CG2 B:VAL533 4.8 30.7 1.0
O B:ASP674 4.8 30.0 1.0
CA B:ASP674 4.8 30.9 1.0

Zinc binding site 3 out of 4 in 5sie

Go back to Zinc Binding Sites List in 5sie
Zinc 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 Zinc with other atoms in the Zn 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:Zn801

b:35.6
occ:1.00
 O C:HOH964 2.0 27.1 1.0
OD2 C:ASP564 2.1 30.5 1.0
NE2 C:HIS563 2.2 29.7 1.0
OD1 C:ASP674 2.2 32.8 1.0
NE2 C:HIS529 2.2 31.5 1.0
O C:HOH973 2.3 41.7 1.0
CD2 C:HIS563 3.0 28.9 1.0
CG C:ASP674 3.1 32.5 1.0
CD2 C:HIS529 3.1 30.8 1.0
CG C:ASP564 3.1 31.2 1.0
CE1 C:HIS529 3.2 32.7 1.0
CE1 C:HIS563 3.2 30.6 1.0
OD2 C:ASP674 3.3 37.8 1.0
OD1 C:ASP564 3.6 31.0 1.0
MG C:MG802 3.8 31.6 1.0
O C:HOH994 4.1 31.3 1.0
CD2 C:HIS525 4.2 39.5 1.0
O C:HOH975 4.2 39.3 1.0
CG C:HIS563 4.2 30.8 1.0
CG C:HIS529 4.3 32.0 1.0
CB C:ASP564 4.3 29.9 1.0
ND1 C:HIS529 4.3 30.8 1.0
ND1 C:HIS563 4.3 28.8 1.0
CB C:ASP674 4.4 33.0 1.0
NE2 C:HIS525 4.5 36.6 1.0
O C:HOH931 4.6 30.6 1.0
CG2 C:VAL533 4.8 30.1 1.0
O C:ASP674 4.8 35.9 1.0
CA C:ASP674 4.8 33.5 1.0

Zinc binding site 4 out of 4 in 5sie

Go back to Zinc Binding Sites List in 5sie
Zinc 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 Zinc with other atoms in the Zn 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:Zn801

b:45.2
occ:1.00
 O D:HOH921 2.1 32.3 1.0
NE2 D:HIS563 2.1 35.6 1.0
OD2 D:ASP564 2.2 49.4 1.0
OD1 D:ASP674 2.3 41.6 1.0
NE2 D:HIS529 2.3 43.2 1.0
O D:HOH938 2.3 39.0 1.0
CD2 D:HIS563 2.9 36.2 1.0
CG D:ASP564 3.1 41.0 1.0
CG D:ASP674 3.1 44.3 1.0
CD2 D:HIS529 3.1 44.7 1.0
CE1 D:HIS563 3.2 37.3 1.0
OD2 D:ASP674 3.3 48.1 1.0
CE1 D:HIS529 3.4 42.8 1.0
OD1 D:ASP564 3.6 39.4 1.0
MG D:MG802 3.8 42.5 1.0
O D:HOH953 4.0 38.9 1.0
CD2 D:HIS525 4.1 46.6 1.0
CG D:HIS563 4.1 34.9 1.0
CB D:ASP564 4.2 40.7 1.0
ND1 D:HIS563 4.3 34.7 1.0
CG D:HIS529 4.3 41.9 1.0
ND1 D:HIS529 4.4 44.0 1.0
CB D:ASP674 4.5 44.7 1.0
NE2 D:HIS525 4.5 48.8 1.0
O D:HOH910 4.6 36.0 1.0
CG2 D:VAL533 4.8 47.2 1.0
O D:ASP674 4.8 44.0 1.0
CA D:ASP674 4.9 42.8 1.0
O D:HOH925 5.0 37.6 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 Oct 28 05:45:12 2024

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