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Zinc in PDB 5siz: Crystal Structure of Human Phosphodiesterase 10 in Complex with 6- Cyclopropyl-3-Methoxy-N-[2-(3-Pyridin-3-Yl-1H-1,2,4-Triazol-5-Yl) Ethyl]Pyrazine-2-Carboxamide

Enzymatic activity of Crystal Structure of Human Phosphodiesterase 10 in Complex with 6- Cyclopropyl-3-Methoxy-N-[2-(3-Pyridin-3-Yl-1H-1,2,4-Triazol-5-Yl) Ethyl]Pyrazine-2-Carboxamide

All present enzymatic activity of Crystal Structure of Human Phosphodiesterase 10 in Complex with 6- Cyclopropyl-3-Methoxy-N-[2-(3-Pyridin-3-Yl-1H-1,2,4-Triazol-5-Yl) Ethyl]Pyrazine-2-Carboxamide:
3.1.4.17;

Protein crystallography data

The structure of Crystal Structure of Human Phosphodiesterase 10 in Complex with 6- Cyclopropyl-3-Methoxy-N-[2-(3-Pyridin-3-Yl-1H-1,2,4-Triazol-5-Yl) Ethyl]Pyrazine-2-Carboxamide, PDB code: 5siz was solved by C.Joseph, J.Benz, A.Flohr, M.Koerner, M.G.Rudolph, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 43.42 / 2.10
Space group H 3
Cell size a, b, c (Å), α, β, γ (°) 134.973, 134.973, 234.456, 90, 90, 120
R / Rfree (%) 17.7 / 22.3

Other elements in 5siz:

The structure of Crystal Structure of Human Phosphodiesterase 10 in Complex with 6- Cyclopropyl-3-Methoxy-N-[2-(3-Pyridin-3-Yl-1H-1,2,4-Triazol-5-Yl) Ethyl]Pyrazine-2-Carboxamide 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 6- Cyclopropyl-3-Methoxy-N-[2-(3-Pyridin-3-Yl-1H-1,2,4-Triazol-5-Yl) Ethyl]Pyrazine-2-Carboxamide (pdb code 5siz). 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 6- Cyclopropyl-3-Methoxy-N-[2-(3-Pyridin-3-Yl-1H-1,2,4-Triazol-5-Yl) Ethyl]Pyrazine-2-Carboxamide, PDB code: 5siz:
Jump to Zinc binding site number: 1; 2; 3; 4;

Zinc binding site 1 out of 4 in 5siz

Go back to Zinc Binding Sites List in 5siz
Zinc binding site 1 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 6- Cyclopropyl-3-Methoxy-N-[2-(3-Pyridin-3-Yl-1H-1,2,4-Triazol-5-Yl) Ethyl]Pyrazine-2-Carboxamide


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 6- Cyclopropyl-3-Methoxy-N-[2-(3-Pyridin-3-Yl-1H-1,2,4-Triazol-5-Yl) Ethyl]Pyrazine-2-Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn801

b:33.1
occ:1.00
 OD2 A:ASP564 2.1 26.7 1.0
O A:HOH1001 2.2 30.1 1.0
O A:HOH963 2.2 26.8 1.0
NE2 A:HIS529 2.2 33.5 1.0
NE2 A:HIS563 2.2 28.2 1.0
OD1 A:ASP674 2.2 30.2 1.0
CD2 A:HIS563 3.0 27.0 1.0
CG A:ASP674 3.1 29.6 1.0
CG A:ASP564 3.1 28.0 1.0
CE1 A:HIS529 3.1 29.4 1.0
CD2 A:HIS529 3.1 30.1 1.0
CE1 A:HIS563 3.3 33.6 1.0
OD2 A:ASP674 3.3 30.2 1.0
OD1 A:ASP564 3.6 28.2 1.0
MG A:MG802 3.7 27.9 1.0
O A:HOH1014 4.0 29.5 1.0
O A:HOH917 4.1 35.0 1.0
CD2 A:HIS525 4.2 34.1 1.0
O A:HOH995 4.2 46.0 1.0
CG A:HIS563 4.2 27.8 1.0
ND1 A:HIS529 4.2 29.3 1.0
CG A:HIS529 4.3 29.7 1.0
ND1 A:HIS563 4.3 28.1 1.0
CB A:ASP564 4.3 25.9 1.0
NE2 A:HIS525 4.4 29.8 1.0
CB A:ASP674 4.4 27.9 1.0
O A:HOH949 4.7 24.3 1.0
O A:ASP674 4.7 29.2 1.0
CG2 A:VAL533 4.8 26.1 1.0
CA A:ASP674 4.9 26.4 1.0

Zinc binding site 2 out of 4 in 5siz

Go back to Zinc Binding Sites List in 5siz
Zinc binding site 2 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 6- Cyclopropyl-3-Methoxy-N-[2-(3-Pyridin-3-Yl-1H-1,2,4-Triazol-5-Yl) Ethyl]Pyrazine-2-Carboxamide


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 6- Cyclopropyl-3-Methoxy-N-[2-(3-Pyridin-3-Yl-1H-1,2,4-Triazol-5-Yl) Ethyl]Pyrazine-2-Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Zn801

b:32.6
occ:1.00
 O B:HOH972 2.0 23.6 1.0
OD1 B:ASP674 2.1 26.2 1.0
OD2 B:ASP564 2.2 25.2 1.0
NE2 B:HIS529 2.2 25.7 1.0
NE2 B:HIS563 2.2 26.5 1.0
O B:HOH994 2.4 36.7 1.0
CG B:ASP674 3.1 25.2 1.0
CD2 B:HIS563 3.1 27.9 1.0
CG B:ASP564 3.1 25.6 1.0
CE1 B:HIS529 3.1 25.1 1.0
CD2 B:HIS529 3.2 27.9 1.0
CE1 B:HIS563 3.3 27.6 1.0
OD2 B:ASP674 3.3 26.1 1.0
OD1 B:ASP564 3.6 26.5 1.0
MG B:MG802 3.6 25.5 1.0
O B:HOH997 3.8 23.2 1.0
CD2 B:HIS525 4.1 28.6 1.0
O B:HOH982 4.1 30.4 1.0
CG B:HIS563 4.3 27.3 1.0
ND1 B:HIS529 4.3 23.2 1.0
CG B:HIS529 4.3 26.7 1.0
ND1 B:HIS563 4.3 25.0 1.0
O B:HOH1013 4.3 37.8 1.0
CB B:ASP564 4.3 25.0 1.0
NE2 B:HIS525 4.4 28.8 1.0
CB B:ASP674 4.4 24.6 1.0
O B:HOH952 4.6 27.5 1.0
CG2 B:VAL533 4.7 22.8 1.0
O B:ASP674 4.8 24.6 1.0
CA B:ASP674 4.9 25.4 1.0

Zinc binding site 3 out of 4 in 5siz

Go back to Zinc Binding Sites List in 5siz
Zinc binding site 3 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 6- Cyclopropyl-3-Methoxy-N-[2-(3-Pyridin-3-Yl-1H-1,2,4-Triazol-5-Yl) Ethyl]Pyrazine-2-Carboxamide


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 6- Cyclopropyl-3-Methoxy-N-[2-(3-Pyridin-3-Yl-1H-1,2,4-Triazol-5-Yl) Ethyl]Pyrazine-2-Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Zn801

b:34.0
occ:1.00
 O C:HOH969 2.0 26.4 1.0
NE2 C:HIS529 2.2 29.8 1.0
OD1 C:ASP674 2.2 25.1 1.0
OD2 C:ASP564 2.2 27.1 1.0
NE2 C:HIS563 2.2 30.3 1.0
O C:HOH993 2.3 32.7 1.0
CD2 C:HIS563 3.0 26.0 1.0
CG C:ASP674 3.0 26.8 1.0
CD2 C:HIS529 3.1 30.4 1.0
CG C:ASP564 3.1 27.4 1.0
CE1 C:HIS529 3.2 31.6 1.0
OD2 C:ASP674 3.3 33.7 1.0
CE1 C:HIS563 3.4 30.7 1.0
OD1 C:ASP564 3.6 26.3 1.0
MG C:MG802 3.7 28.0 1.0
O C:HOH995 4.0 28.7 1.0
CD2 C:HIS525 4.1 32.1 1.0
O C:HOH992 4.2 33.9 1.0
CG C:HIS563 4.2 27.3 1.0
O C:HOH1011 4.2 40.2 1.0
ND1 C:HIS529 4.3 27.3 1.0
CG C:HIS529 4.3 27.7 1.0
NE2 C:HIS525 4.3 32.6 1.0
CB C:ASP564 4.4 24.6 1.0
ND1 C:HIS563 4.4 27.3 1.0
CB C:ASP674 4.4 29.4 1.0
O C:HOH927 4.4 26.6 1.0
CA C:ASP674 4.8 28.2 1.0
CG2 C:VAL533 4.9 26.3 1.0
O C:ASP674 4.9 31.2 1.0

Zinc binding site 4 out of 4 in 5siz

Go back to Zinc Binding Sites List in 5siz
Zinc binding site 4 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 6- Cyclopropyl-3-Methoxy-N-[2-(3-Pyridin-3-Yl-1H-1,2,4-Triazol-5-Yl) Ethyl]Pyrazine-2-Carboxamide


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 6- Cyclopropyl-3-Methoxy-N-[2-(3-Pyridin-3-Yl-1H-1,2,4-Triazol-5-Yl) Ethyl]Pyrazine-2-Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Zn801

b:39.3
occ:1.00
 O D:HOH950 2.0 22.9 1.0
NE2 D:HIS563 2.2 25.3 1.0
OD2 D:ASP564 2.2 37.8 1.0
O D:HOH960 2.2 33.5 1.0
NE2 D:HIS529 2.2 34.2 1.0
OD1 D:ASP674 2.3 31.2 1.0
CD2 D:HIS563 2.9 27.4 1.0
CG D:ASP564 3.1 32.7 1.0
CG D:ASP674 3.1 34.5 1.0
CD2 D:HIS529 3.1 40.6 1.0
CE1 D:HIS529 3.3 37.0 1.0
OD2 D:ASP674 3.3 35.9 1.0
CE1 D:HIS563 3.3 31.0 1.0
OD1 D:ASP564 3.5 34.8 1.0
MG D:MG802 3.7 35.0 1.0
O D:HOH932 4.0 34.3 1.0
CD2 D:HIS525 4.1 37.8 1.0
CG D:HIS563 4.2 26.7 1.0
O D:HOH956 4.2 37.6 1.0
CB D:ASP564 4.2 34.6 1.0
CG D:HIS529 4.3 36.1 1.0
ND1 D:HIS529 4.3 34.1 1.0
ND1 D:HIS563 4.3 29.6 1.0
NE2 D:HIS525 4.4 42.6 1.0
O D:HOH937 4.5 27.3 1.0
CB D:ASP674 4.5 32.3 1.0
CG2 D:VAL533 4.8 38.3 1.0
O D:ASP674 4.8 35.8 1.0
CA D:ASP674 4.9 31.5 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 05:52:52 2024

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