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Zinc in PDB 5sj3: Crystal Structure of Human Phosphodiesterase 10 in Complex with [1-(4- Chlorophenyl)-3-Methylthieno[2,3-C]Pyrazol-5-Yl]-Piperidin-1- Ylmethanone

Enzymatic activity of Crystal Structure of Human Phosphodiesterase 10 in Complex with [1-(4- Chlorophenyl)-3-Methylthieno[2,3-C]Pyrazol-5-Yl]-Piperidin-1- Ylmethanone

All present enzymatic activity of Crystal Structure of Human Phosphodiesterase 10 in Complex with [1-(4- Chlorophenyl)-3-Methylthieno[2,3-C]Pyrazol-5-Yl]-Piperidin-1- Ylmethanone:
3.1.4.17;

Protein crystallography data

The structure of Crystal Structure of Human Phosphodiesterase 10 in Complex with [1-(4- Chlorophenyl)-3-Methylthieno[2,3-C]Pyrazol-5-Yl]-Piperidin-1- Ylmethanone, PDB code: 5sj3 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) 43.60 / 2.10
Space group H 3
Cell size a, b, c (Å), α, β, γ (°) 135.56, 135.56, 235.55, 90, 90, 120
R / Rfree (%) 17.2 / 23.4

Other elements in 5sj3:

The structure of Crystal Structure of Human Phosphodiesterase 10 in Complex with [1-(4- Chlorophenyl)-3-Methylthieno[2,3-C]Pyrazol-5-Yl]-Piperidin-1- Ylmethanone 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 [1-(4- Chlorophenyl)-3-Methylthieno[2,3-C]Pyrazol-5-Yl]-Piperidin-1- Ylmethanone (pdb code 5sj3). 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 [1-(4- Chlorophenyl)-3-Methylthieno[2,3-C]Pyrazol-5-Yl]-Piperidin-1- Ylmethanone, PDB code: 5sj3:
Jump to Zinc binding site number: 1; 2; 3; 4;

Zinc binding site 1 out of 4 in 5sj3

Go back to Zinc Binding Sites List in 5sj3
Zinc binding site 1 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with [1-(4- Chlorophenyl)-3-Methylthieno[2,3-C]Pyrazol-5-Yl]-Piperidin-1- Ylmethanone


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 [1-(4- Chlorophenyl)-3-Methylthieno[2,3-C]Pyrazol-5-Yl]-Piperidin-1- Ylmethanone within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn801

b:30.0
occ:1.00
 NE2 A:HIS529 2.1 24.0 1.0
O A:HOH975 2.1 26.5 1.0
OD2 A:ASP564 2.2 31.4 1.0
OD1 A:ASP674 2.2 31.2 1.0
NE2 A:HIS563 2.2 23.1 1.0
O A:HOH956 2.3 30.8 1.0
CD2 A:HIS529 3.0 24.2 1.0
CD2 A:HIS563 3.0 23.4 1.0
CG A:ASP674 3.1 28.6 1.0
CG A:ASP564 3.2 30.9 1.0
CE1 A:HIS529 3.2 24.7 1.0
CE1 A:HIS563 3.3 25.4 1.0
OD2 A:ASP674 3.4 35.1 1.0
OD1 A:ASP564 3.7 26.8 1.0
MG A:MG802 3.9 28.6 1.0
CD2 A:HIS525 4.1 26.7 1.0
O A:HOH1002 4.2 22.6 1.0
CG A:HIS529 4.2 23.2 1.0
CG A:HIS563 4.2 21.6 1.0
O A:HOH939 4.3 30.1 1.0
ND1 A:HIS529 4.3 21.3 1.0
ND1 A:HIS563 4.3 24.2 1.0
CB A:ASP564 4.4 27.5 1.0
NE2 A:HIS525 4.4 27.7 1.0
CB A:ASP674 4.5 26.7 1.0
O A:HOH928 4.5 22.4 1.0
CG2 A:VAL533 4.7 20.3 1.0
O A:HOH1029 4.8 46.4 1.0
O A:ASP674 4.8 28.3 1.0
CA A:ASP674 4.9 25.5 1.0

Zinc binding site 2 out of 4 in 5sj3

Go back to Zinc Binding Sites List in 5sj3
Zinc binding site 2 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with [1-(4- Chlorophenyl)-3-Methylthieno[2,3-C]Pyrazol-5-Yl]-Piperidin-1- Ylmethanone


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 [1-(4- Chlorophenyl)-3-Methylthieno[2,3-C]Pyrazol-5-Yl]-Piperidin-1- Ylmethanone within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Zn801

b:28.1
occ:1.00
 NE2 B:HIS529 2.0 22.1 1.0
OD1 B:ASP674 2.1 25.2 1.0
NE2 B:HIS563 2.1 21.0 1.0
OD2 B:ASP564 2.2 25.2 1.0
O B:HOH919 2.2 16.5 1.0
O B:HOH947 2.5 28.4 1.0
CD2 B:HIS529 3.0 24.4 1.0
CG B:ASP674 3.0 25.9 1.0
CE1 B:HIS529 3.1 21.9 1.0
CD2 B:HIS563 3.1 21.2 1.0
CE1 B:HIS563 3.2 20.5 1.0
CG B:ASP564 3.2 25.3 1.0
OD2 B:ASP674 3.3 25.7 1.0
OD1 B:ASP564 3.8 26.2 1.0
MG B:MG802 3.8 21.0 1.0
O B:HOH1012 4.0 21.4 1.0
O B:HOH936 4.1 26.0 1.0
CD2 B:HIS525 4.1 20.3 1.0
CG B:HIS529 4.2 20.6 1.0
ND1 B:HIS529 4.2 17.9 1.0
CG B:HIS563 4.2 21.5 1.0
ND1 B:HIS563 4.2 21.1 1.0
CB B:ASP564 4.4 23.0 1.0
CB B:ASP674 4.4 24.5 1.0
O B:HOH1058 4.4 59.2 1.0
NE2 B:HIS525 4.4 25.4 1.0
CG2 B:VAL533 4.6 16.8 1.0
O B:HOH961 4.7 21.8 1.0
O B:ASP674 4.8 23.8 1.0
CA B:ASP674 4.8 22.8 1.0

Zinc binding site 3 out of 4 in 5sj3

Go back to Zinc Binding Sites List in 5sj3
Zinc binding site 3 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with [1-(4- Chlorophenyl)-3-Methylthieno[2,3-C]Pyrazol-5-Yl]-Piperidin-1- Ylmethanone


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 [1-(4- Chlorophenyl)-3-Methylthieno[2,3-C]Pyrazol-5-Yl]-Piperidin-1- Ylmethanone within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Zn801

b:29.4
occ:1.00
 NE2 C:HIS529 2.1 21.3 1.0
OD2 C:ASP564 2.2 22.7 1.0
OD1 C:ASP674 2.2 23.6 1.0
O C:HOH953 2.2 19.3 1.0
NE2 C:HIS563 2.3 22.5 1.0
O C:HOH965 2.4 39.1 1.0
CG C:ASP674 3.0 25.2 1.0
CD2 C:HIS563 3.1 21.1 1.0
CD2 C:HIS529 3.1 22.9 1.0
CE1 C:HIS529 3.1 24.9 1.0
CG C:ASP564 3.2 24.0 1.0
OD2 C:ASP674 3.3 27.1 1.0
CE1 C:HIS563 3.3 22.9 1.0
OD1 C:ASP564 3.7 23.4 1.0
MG C:MG802 3.8 25.5 1.0
O C:HOH1008 4.0 25.7 1.0
CD2 C:HIS525 4.2 28.5 1.0
O C:HOH980 4.2 31.8 1.0
ND1 C:HIS529 4.2 24.0 1.0
CG C:HIS563 4.3 23.8 1.0
CG C:HIS529 4.3 23.3 1.0
ND1 C:HIS563 4.4 24.4 1.0
CB C:ASP674 4.4 25.3 1.0
CB C:ASP564 4.4 22.2 1.0
NE2 C:HIS525 4.4 29.9 1.0
O C:HOH950 4.5 28.7 1.0
CG2 C:VAL533 4.7 22.6 1.0
CA C:ASP674 4.7 23.7 1.0
O C:ASP674 4.8 26.7 1.0

Zinc binding site 4 out of 4 in 5sj3

Go back to Zinc Binding Sites List in 5sj3
Zinc binding site 4 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with [1-(4- Chlorophenyl)-3-Methylthieno[2,3-C]Pyrazol-5-Yl]-Piperidin-1- Ylmethanone


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 [1-(4- Chlorophenyl)-3-Methylthieno[2,3-C]Pyrazol-5-Yl]-Piperidin-1- Ylmethanone within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Zn801

b:35.9
occ:1.00
 O D:HOH952 2.0 27.8 1.0
NE2 D:HIS563 2.1 23.4 1.0
NE2 D:HIS529 2.3 28.9 1.0
OD2 D:ASP564 2.3 34.7 1.0
OD1 D:ASP674 2.3 31.2 1.0
O D:HOH919 2.5 38.0 1.0
CD2 D:HIS563 2.9 24.9 1.0
CG D:ASP674 3.1 31.5 1.0
CD2 D:HIS529 3.2 30.5 1.0
CG D:ASP564 3.2 28.1 1.0
CE1 D:HIS563 3.2 26.1 1.0
CE1 D:HIS529 3.3 31.0 1.0
OD2 D:ASP674 3.3 31.0 1.0
OD1 D:ASP564 3.7 29.6 1.0
MG D:MG802 3.8 32.4 1.0
CG D:HIS563 4.1 24.5 1.0
CD2 D:HIS525 4.2 35.1 1.0
ND1 D:HIS563 4.2 21.8 1.0
O D:HOH977 4.3 24.7 1.0
CB D:ASP564 4.3 28.0 1.0
O D:HOH907 4.3 33.2 1.0
CG D:HIS529 4.3 28.0 1.0
ND1 D:HIS529 4.4 31.5 1.0
CB D:ASP674 4.5 32.0 1.0
O D:HOH941 4.5 31.2 1.0
NE2 D:HIS525 4.6 43.3 1.0
CG2 D:VAL533 4.7 32.4 1.0
O D:ASP674 4.8 33.7 1.0
CA D:ASP674 4.9 31.9 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 05:54:47 2024

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