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Zinc in PDB 5shx: Crystal Structure of Human Phosphodiesterase 10 in Complex with 2- Methyl-3-Pyrrolidin-1-Ylquinoxaline

Enzymatic activity of Crystal Structure of Human Phosphodiesterase 10 in Complex with 2- Methyl-3-Pyrrolidin-1-Ylquinoxaline

All present enzymatic activity of Crystal Structure of Human Phosphodiesterase 10 in Complex with 2- Methyl-3-Pyrrolidin-1-Ylquinoxaline:
3.1.4.17;

Protein crystallography data

The structure of Crystal Structure of Human Phosphodiesterase 10 in Complex with 2- Methyl-3-Pyrrolidin-1-Ylquinoxaline, PDB code: 5shx was solved by C.Joseph, J.Benz, A.Flohr, R.Canesso, M.G.Rudolph, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 43.49 / 2.16
Space group H 3
Cell size a, b, c (Å), α, β, γ (°) 135.19, 135.19, 235.666, 90, 90, 120
R / Rfree (%) 19.5 / 24.4

Other elements in 5shx:

The structure of Crystal Structure of Human Phosphodiesterase 10 in Complex with 2- Methyl-3-Pyrrolidin-1-Ylquinoxaline 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- Methyl-3-Pyrrolidin-1-Ylquinoxaline (pdb code 5shx). 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- Methyl-3-Pyrrolidin-1-Ylquinoxaline, PDB code: 5shx:
Jump to Zinc binding site number: 1; 2; 3; 4;

Zinc binding site 1 out of 4 in 5shx

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Zinc binding site 1 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 2- Methyl-3-Pyrrolidin-1-Ylquinoxaline


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- Methyl-3-Pyrrolidin-1-Ylquinoxaline within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn801

b:32.0
occ:1.00
 OD2 A:ASP564 2.0 27.7 1.0
NE2 A:HIS529 2.0 30.4 1.0
NE2 A:HIS563 2.2 26.2 1.0
O A:HOH962 2.2 20.9 1.0
OD1 A:ASP674 2.2 34.9 1.0
O A:HOH965 2.3 34.0 1.0
CD2 A:HIS563 3.0 25.7 1.0
CD2 A:HIS529 3.0 28.0 1.0
CE1 A:HIS529 3.1 29.2 1.0
CG A:ASP564 3.1 25.1 1.0
CG A:ASP674 3.1 32.7 1.0
CE1 A:HIS563 3.2 29.3 1.0
OD2 A:ASP674 3.3 33.7 1.0
OD1 A:ASP564 3.6 25.8 1.0
MG A:MG802 3.8 26.1 1.0
CD2 A:HIS525 4.1 31.1 1.0
ND1 A:HIS529 4.1 28.3 1.0
CG A:HIS529 4.2 28.0 1.0
CG A:HIS563 4.2 25.1 1.0
O A:HOH1001 4.2 27.4 1.0
CB A:ASP564 4.2 25.3 1.0
O A:HOH952 4.3 35.4 1.0
ND1 A:HIS563 4.3 25.8 1.0
NE2 A:HIS525 4.4 30.2 1.0
CB A:ASP674 4.4 32.6 1.0
O A:HOH938 4.6 22.8 1.0
O A:ASP674 4.6 27.3 1.0
CG2 A:VAL533 4.7 26.9 1.0
CA A:ASP674 4.9 28.3 1.0

Zinc binding site 2 out of 4 in 5shx

Go back to Zinc Binding Sites List in 5shx
Zinc binding site 2 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 2- Methyl-3-Pyrrolidin-1-Ylquinoxaline


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- Methyl-3-Pyrrolidin-1-Ylquinoxaline within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Zn801

b:30.8
occ:1.00
 OD2 B:ASP564 2.1 32.3 1.0
NE2 B:HIS563 2.1 28.2 1.0
O B:HOH934 2.1 19.3 1.0
OD1 B:ASP674 2.2 26.8 1.0
O B:HOH984 2.2 27.6 1.0
NE2 B:HIS529 2.2 26.8 1.0
CG B:ASP674 3.0 26.8 1.0
CD2 B:HIS563 3.0 28.4 1.0
CG B:ASP564 3.1 27.1 1.0
CD2 B:HIS529 3.1 29.3 1.0
CE1 B:HIS563 3.1 29.5 1.0
OD2 B:ASP674 3.2 25.7 1.0
CE1 B:HIS529 3.3 28.5 1.0
OD1 B:ASP564 3.5 25.9 1.0
MG B:MG802 3.8 30.2 1.0
O B:HOH1004 3.9 21.6 1.0
CG B:HIS563 4.2 27.2 1.0
ND1 B:HIS563 4.2 26.3 1.0
CD2 B:HIS525 4.2 33.4 1.0
CB B:ASP564 4.2 24.6 1.0
O B:HOH956 4.3 35.5 1.0
CG B:HIS529 4.3 27.4 1.0
ND1 B:HIS529 4.3 28.7 1.0
CB B:ASP674 4.4 27.9 1.0
NE2 B:HIS525 4.4 32.0 1.0
O B:HOH921 4.4 28.0 1.0
CG2 B:VAL533 4.7 27.0 1.0
CA B:ASP674 4.9 29.2 1.0
O B:ASP674 4.9 31.8 1.0

Zinc binding site 3 out of 4 in 5shx

Go back to Zinc Binding Sites List in 5shx
Zinc binding site 3 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 2- Methyl-3-Pyrrolidin-1-Ylquinoxaline


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- Methyl-3-Pyrrolidin-1-Ylquinoxaline within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Zn801

b:35.8
occ:1.00
 O C:HOH963 2.1 29.6 1.0
OD2 C:ASP564 2.1 32.6 1.0
NE2 C:HIS563 2.1 28.8 1.0
NE2 C:HIS529 2.1 29.1 1.0
O C:HOH938 2.1 22.7 1.0
OD1 C:ASP674 2.2 30.6 1.0
CD2 C:HIS563 3.0 27.3 1.0
CD2 C:HIS529 3.0 29.8 1.0
CG C:ASP564 3.1 30.7 1.0
CG C:ASP674 3.1 30.3 1.0
CE1 C:HIS563 3.2 30.7 1.0
CE1 C:HIS529 3.2 33.4 1.0
OD2 C:ASP674 3.4 33.3 1.0
OD1 C:ASP564 3.6 28.4 1.0
MG C:MG802 3.8 29.4 1.0
O C:HOH995 4.1 55.3 1.0
CG C:HIS563 4.2 26.8 1.0
CD2 C:HIS525 4.2 36.3 1.0
CG C:HIS529 4.2 29.2 1.0
ND1 C:HIS563 4.2 27.0 1.0
O C:HOH1004 4.2 26.8 1.0
ND1 C:HIS529 4.2 31.6 1.0
CB C:ASP564 4.3 29.2 1.0
O C:HOH935 4.4 30.3 1.0
NE2 C:HIS525 4.5 36.9 1.0
CB C:ASP674 4.5 30.9 1.0
O C:HOH953 4.6 26.1 1.0
CG2 C:VAL533 4.7 26.1 1.0
CA C:ASP674 4.8 29.6 1.0
O C:ASP674 4.9 32.0 1.0

Zinc binding site 4 out of 4 in 5shx

Go back to Zinc Binding Sites List in 5shx
Zinc binding site 4 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 2- Methyl-3-Pyrrolidin-1-Ylquinoxaline


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- Methyl-3-Pyrrolidin-1-Ylquinoxaline within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Zn801

b:43.4
occ:1.00
 O D:HOH927 2.1 29.4 1.0
NE2 D:HIS563 2.1 34.0 1.0
NE2 D:HIS529 2.1 42.9 1.0
OD1 D:ASP674 2.2 46.7 1.0
OD2 D:ASP564 2.2 43.4 1.0
O D:HOH955 2.3 35.4 1.0
CD2 D:HIS563 3.0 35.3 1.0
CG D:ASP674 3.1 44.0 1.0
CD2 D:HIS529 3.1 44.4 1.0
CG D:ASP564 3.1 35.8 1.0
CE1 D:HIS529 3.2 43.1 1.0
CE1 D:HIS563 3.3 35.9 1.0
OD2 D:ASP674 3.3 45.4 1.0
MG D:MG802 3.6 36.3 1.0
OD1 D:ASP564 3.6 38.1 1.0
O D:HOH930 4.1 42.3 1.0
CG D:HIS563 4.2 34.7 1.0
CD2 D:HIS525 4.2 43.6 1.0
O D:HOH966 4.2 35.7 1.0
CG D:HIS529 4.3 41.1 1.0
ND1 D:HIS563 4.3 33.6 1.0
ND1 D:HIS529 4.3 41.2 1.0
CB D:ASP564 4.3 37.4 1.0
CB D:ASP674 4.4 44.7 1.0
NE2 D:HIS525 4.5 42.8 1.0
O D:HOH917 4.6 31.2 1.0
O D:ASP674 4.7 43.5 1.0
CG2 D:VAL533 4.7 39.2 1.0
CA D:ASP674 4.9 42.0 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 05:38:22 2024

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