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Zinc in PDB 5sgt: Crystal Structure of Human Phosphodiesterase 10 in Complex with 2-[2- [3-(4-Methoxyphenyl)-4-Oxoquinazolin-2-Yl]Ethyl]Isoindole-1,3-Dione

Enzymatic activity of Crystal Structure of Human Phosphodiesterase 10 in Complex with 2-[2- [3-(4-Methoxyphenyl)-4-Oxoquinazolin-2-Yl]Ethyl]Isoindole-1,3-Dione

All present enzymatic activity of Crystal Structure of Human Phosphodiesterase 10 in Complex with 2-[2- [3-(4-Methoxyphenyl)-4-Oxoquinazolin-2-Yl]Ethyl]Isoindole-1,3-Dione:
3.1.4.17;

Protein crystallography data

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

Resolution Low / High (Å) 43.63 / 2.26
Space group H 3
Cell size a, b, c (Å), α, β, γ (°) 135.321, 135.321, 235.063, 90, 90, 120
R / Rfree (%) 19.4 / 22.6

Other elements in 5sgt:

The structure of Crystal Structure of Human Phosphodiesterase 10 in Complex with 2-[2- [3-(4-Methoxyphenyl)-4-Oxoquinazolin-2-Yl]Ethyl]Isoindole-1,3-Dione also contains other interesting chemical elements:

Magnesium (Mg) 4 atoms

Zinc Binding Sites:

The binding sites of Zinc atom in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 2-[2- [3-(4-Methoxyphenyl)-4-Oxoquinazolin-2-Yl]Ethyl]Isoindole-1,3-Dione (pdb code 5sgt). 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 2-[2- [3-(4-Methoxyphenyl)-4-Oxoquinazolin-2-Yl]Ethyl]Isoindole-1,3-Dione, PDB code: 5sgt:
Jump to Zinc binding site number: 1; 2; 3; 4;

Zinc binding site 1 out of 4 in 5sgt

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Zinc binding site 1 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 2-[2- [3-(4-Methoxyphenyl)-4-Oxoquinazolin-2-Yl]Ethyl]Isoindole-1,3-Dione


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 2-[2- [3-(4-Methoxyphenyl)-4-Oxoquinazolin-2-Yl]Ethyl]Isoindole-1,3-Dione within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn801

b:32.6
occ:1.00
 OD2 A:ASP564 2.0 27.9 1.0
NE2 A:HIS563 2.0 24.3 1.0
OD1 A:ASP674 2.1 33.0 1.0
NE2 A:HIS529 2.1 30.1 1.0
O A:HOH945 2.1 27.2 1.0
O A:HOH983 2.3 38.1 1.0
CD2 A:HIS563 3.0 25.7 1.0
CD2 A:HIS529 3.0 28.7 1.0
CG A:ASP674 3.0 30.6 1.0
CE1 A:HIS563 3.1 27.1 1.0
CG A:ASP564 3.1 29.1 1.0
CE1 A:HIS529 3.2 30.8 1.0
OD2 A:ASP674 3.3 36.3 1.0
OD1 A:ASP564 3.6 27.0 1.0
MG A:MG802 3.9 28.0 1.0
O A:HOH997 4.1 21.7 1.0
CG A:HIS563 4.1 24.2 1.0
ND1 A:HIS563 4.1 24.5 1.0
CG A:HIS529 4.2 28.8 1.0
O A:HOH982 4.2 49.3 1.0
CD2 A:HIS525 4.2 31.3 1.0
ND1 A:HIS529 4.2 27.8 1.0
CB A:ASP564 4.2 28.1 1.0
CB A:ASP674 4.4 30.7 1.0
NE2 A:HIS525 4.5 32.8 1.0
O A:HOH941 4.6 26.4 1.0
CG2 A:VAL533 4.7 25.4 1.0
CA A:ASP674 4.8 28.2 1.0
O A:ASP674 4.8 28.0 1.0

Zinc binding site 2 out of 4 in 5sgt

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Zinc binding site 2 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 2-[2- [3-(4-Methoxyphenyl)-4-Oxoquinazolin-2-Yl]Ethyl]Isoindole-1,3-Dione


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 2-[2- [3-(4-Methoxyphenyl)-4-Oxoquinazolin-2-Yl]Ethyl]Isoindole-1,3-Dione within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Zn801

b:32.2
occ:1.00
 NE2 B:HIS563 2.0 25.3 1.0
OD1 B:ASP674 2.1 27.9 1.0
OD2 B:ASP564 2.2 22.8 1.0
NE2 B:HIS529 2.2 25.8 1.0
O B:HOH927 2.2 22.6 1.0
O B:HOH993 2.2 43.1 1.0
CD2 B:HIS563 3.0 26.5 1.0
CG B:ASP674 3.0 27.6 1.0
CD2 B:HIS529 3.1 26.0 1.0
CE1 B:HIS563 3.1 25.5 1.0
CG B:ASP564 3.1 24.3 1.0
OD2 B:ASP674 3.2 28.3 1.0
CE1 B:HIS529 3.2 27.5 1.0
OD1 B:ASP564 3.5 23.9 1.0
MG B:MG802 3.9 22.1 1.0
O B:HOH989 4.0 21.8 1.0
CD2 B:HIS525 4.1 29.5 1.0
O B:HOH1000 4.1 37.6 1.0
CG B:HIS563 4.1 25.7 1.0
ND1 B:HIS563 4.2 23.8 1.0
CG B:HIS529 4.2 25.3 1.0
ND1 B:HIS529 4.3 26.2 1.0
CB B:ASP564 4.3 24.5 1.0
CB B:ASP674 4.4 25.4 1.0
NE2 B:HIS525 4.4 29.1 1.0
O B:HOH940 4.6 25.2 1.0
CG2 B:VAL533 4.8 25.4 1.0
CA B:ASP674 4.8 27.4 1.0
O B:ASP674 4.9 29.3 1.0

Zinc binding site 3 out of 4 in 5sgt

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Zinc binding site 3 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 2-[2- [3-(4-Methoxyphenyl)-4-Oxoquinazolin-2-Yl]Ethyl]Isoindole-1,3-Dione


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 2-[2- [3-(4-Methoxyphenyl)-4-Oxoquinazolin-2-Yl]Ethyl]Isoindole-1,3-Dione within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Zn801

b:33.9
occ:1.00
 OD1 C:ASP674 2.1 27.1 1.0
NE2 C:HIS563 2.1 27.2 1.0
NE2 C:HIS529 2.1 26.5 1.0
O C:HOH929 2.1 27.6 1.0
OD2 C:ASP564 2.2 28.6 1.0
O C:HOH991 2.2 35.7 1.0
CG C:ASP674 3.0 29.7 1.0
CD2 C:HIS563 3.0 29.4 1.0
CD2 C:HIS529 3.1 26.0 1.0
CE1 C:HIS529 3.1 29.0 1.0
CE1 C:HIS563 3.2 25.9 1.0
OD2 C:ASP674 3.2 33.3 1.0
CG C:ASP564 3.2 30.4 1.0
OD1 C:ASP564 3.7 29.9 1.0
MG C:MG802 3.8 28.2 1.0
O C:HOH1006 4.1 29.9 1.0
CD2 C:HIS525 4.1 33.2 1.0
CG C:HIS563 4.2 28.0 1.0
ND1 C:HIS563 4.2 25.6 1.0
ND1 C:HIS529 4.2 26.8 1.0
CG C:HIS529 4.2 26.8 1.0
CB C:ASP674 4.3 32.9 1.0
CB C:ASP564 4.4 29.7 1.0
NE2 C:HIS525 4.5 33.9 1.0
O C:HOH923 4.5 28.8 1.0
CG2 C:VAL533 4.7 31.2 1.0
CA C:ASP674 4.7 32.2 1.0
O C:ASP674 4.9 33.1 1.0

Zinc binding site 4 out of 4 in 5sgt

Go back to Zinc Binding Sites List in 5sgt
Zinc binding site 4 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 2-[2- [3-(4-Methoxyphenyl)-4-Oxoquinazolin-2-Yl]Ethyl]Isoindole-1,3-Dione


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 2-[2- [3-(4-Methoxyphenyl)-4-Oxoquinazolin-2-Yl]Ethyl]Isoindole-1,3-Dione within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Zn801

b:40.3
occ:1.00
 NE2 D:HIS563 2.0 32.4 1.0
O D:HOH919 2.1 29.6 1.0
OD1 D:ASP674 2.2 34.3 1.0
NE2 D:HIS529 2.2 40.0 1.0
OD2 D:ASP564 2.2 41.1 1.0
O D:HOH940 2.4 41.1 1.0
CD2 D:HIS563 2.9 36.4 1.0
CG D:ASP674 3.0 36.3 1.0
CE1 D:HIS563 3.1 35.2 1.0
CG D:ASP564 3.1 38.6 1.0
CD2 D:HIS529 3.2 42.0 1.0
CE1 D:HIS529 3.2 41.1 1.0
OD2 D:ASP674 3.3 38.5 1.0
OD1 D:ASP564 3.6 38.9 1.0
MG D:MG802 3.9 39.1 1.0
CG D:HIS563 4.1 32.8 1.0
O D:HOH948 4.1 51.9 1.0
ND1 D:HIS563 4.2 34.0 1.0
O D:HOH967 4.2 36.0 1.0
CD2 D:HIS525 4.2 45.3 1.0
CB D:ASP564 4.3 39.0 1.0
ND1 D:HIS529 4.3 36.9 1.0
CG D:HIS529 4.3 37.3 1.0
CB D:ASP674 4.4 38.0 1.0
O D:HOH915 4.5 35.2 1.0
NE2 D:HIS525 4.6 45.6 1.0
CG2 D:VAL533 4.7 37.5 1.0
O D:ASP674 4.7 40.0 1.0
CA D:ASP674 4.8 37.9 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 05:19:15 2024

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