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Zinc in PDB 5shj: Crystal Structure of Human Phosphodiesterase 10 in Complex with 4- (Azetidine-1-Carbonyl)-2-Methyl-N-[3-(Phenylcarbamoyl) Phenyl]Pyrazole-3-Carboxamide

Enzymatic activity of Crystal Structure of Human Phosphodiesterase 10 in Complex with 4- (Azetidine-1-Carbonyl)-2-Methyl-N-[3-(Phenylcarbamoyl) Phenyl]Pyrazole-3-Carboxamide

All present enzymatic activity of Crystal Structure of Human Phosphodiesterase 10 in Complex with 4- (Azetidine-1-Carbonyl)-2-Methyl-N-[3-(Phenylcarbamoyl) Phenyl]Pyrazole-3-Carboxamide:
3.1.4.17;

Protein crystallography data

The structure of Crystal Structure of Human Phosphodiesterase 10 in Complex with 4- (Azetidine-1-Carbonyl)-2-Methyl-N-[3-(Phenylcarbamoyl) Phenyl]Pyrazole-3-Carboxamide, PDB code: 5shj was solved by C.Joseph, J.Benz, A.Flohr, J.Peters, M.G.Rudolph, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 43.83 / 2.30
Space group H 3
Cell size a, b, c (Å), α, β, γ (°) 136.287, 136.287, 235.915, 90, 90, 120
R / Rfree (%) 18.9 / 24.4

Other elements in 5shj:

The structure of Crystal Structure of Human Phosphodiesterase 10 in Complex with 4- (Azetidine-1-Carbonyl)-2-Methyl-N-[3-(Phenylcarbamoyl) Phenyl]Pyrazole-3-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 4- (Azetidine-1-Carbonyl)-2-Methyl-N-[3-(Phenylcarbamoyl) Phenyl]Pyrazole-3-Carboxamide (pdb code 5shj). 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 4- (Azetidine-1-Carbonyl)-2-Methyl-N-[3-(Phenylcarbamoyl) Phenyl]Pyrazole-3-Carboxamide, PDB code: 5shj:
Jump to Zinc binding site number: 1; 2; 3; 4;

Zinc binding site 1 out of 4 in 5shj

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Zinc binding site 1 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 4- (Azetidine-1-Carbonyl)-2-Methyl-N-[3-(Phenylcarbamoyl) Phenyl]Pyrazole-3-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 4- (Azetidine-1-Carbonyl)-2-Methyl-N-[3-(Phenylcarbamoyl) Phenyl]Pyrazole-3-Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn801

b:30.4
occ:1.00
 OD2 A:ASP564 2.0 27.4 1.0
O A:HOH930 2.1 20.9 1.0
NE2 A:HIS563 2.1 24.6 1.0
NE2 A:HIS529 2.1 33.1 1.0
O A:HOH959 2.2 22.4 1.0
OD1 A:ASP674 2.3 33.9 1.0
CD2 A:HIS529 3.0 32.7 1.0
CD2 A:HIS563 3.0 24.6 1.0
CG A:ASP674 3.1 31.1 1.0
CE1 A:HIS563 3.1 26.3 1.0
CG A:ASP564 3.1 24.0 1.0
CE1 A:HIS529 3.1 32.9 1.0
OD2 A:ASP674 3.2 38.0 1.0
OD1 A:ASP564 3.6 20.6 1.0
MG A:MG802 3.9 25.7 1.0
O A:HOH981 4.1 22.1 1.0
ND1 A:HIS563 4.1 24.4 1.0
CG A:HIS563 4.2 24.5 1.0
CD2 A:HIS525 4.2 31.2 1.0
CG A:HIS529 4.2 29.8 1.0
ND1 A:HIS529 4.2 30.9 1.0
CB A:ASP564 4.2 24.2 1.0
O A:HOH952 4.3 38.7 1.0
CB A:ASP674 4.4 29.5 1.0
NE2 A:HIS525 4.5 31.8 1.0
O A:HOH928 4.7 16.6 1.0
CG2 A:VAL533 4.8 25.8 1.0
CA A:ASP674 4.9 26.9 1.0
O A:ASP674 4.9 27.8 1.0

Zinc binding site 2 out of 4 in 5shj

Go back to Zinc Binding Sites List in 5shj
Zinc binding site 2 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 4- (Azetidine-1-Carbonyl)-2-Methyl-N-[3-(Phenylcarbamoyl) Phenyl]Pyrazole-3-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 4- (Azetidine-1-Carbonyl)-2-Methyl-N-[3-(Phenylcarbamoyl) Phenyl]Pyrazole-3-Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Zn801

b:29.0
occ:1.00
 OD1 B:ASP674 2.1 24.7 1.0
O B:HOH953 2.2 21.6 1.0
NE2 B:HIS563 2.2 25.8 1.0
OD2 B:ASP564 2.2 24.4 1.0
NE2 B:HIS529 2.3 25.8 1.0
CG B:ASP674 3.0 26.9 1.0
CD2 B:HIS563 3.1 22.6 1.0
CG B:ASP564 3.1 22.6 1.0
CE1 B:HIS563 3.2 25.2 1.0
CD2 B:HIS529 3.2 28.1 1.0
CE1 B:HIS529 3.3 28.3 1.0
OD2 B:ASP674 3.3 28.6 1.0
OD1 B:ASP564 3.6 23.1 1.0
MG B:MG802 3.8 17.1 1.0
O B:HOH961 4.1 19.6 1.0
CD2 B:HIS525 4.2 29.5 1.0
O B:HOH968 4.2 34.5 1.0
CG B:HIS563 4.3 22.0 1.0
ND1 B:HIS563 4.3 21.5 1.0
CB B:ASP564 4.3 20.8 1.0
CG B:HIS529 4.4 25.7 1.0
CB B:ASP674 4.4 26.1 1.0
ND1 B:HIS529 4.4 26.7 1.0
NE2 B:HIS525 4.5 29.9 1.0
O B:HOH918 4.6 18.1 1.0
O B:ASP674 4.9 22.9 1.0
CA B:ASP674 4.9 25.3 1.0
CG2 B:VAL533 4.9 24.6 1.0

Zinc binding site 3 out of 4 in 5shj

Go back to Zinc Binding Sites List in 5shj
Zinc binding site 3 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 4- (Azetidine-1-Carbonyl)-2-Methyl-N-[3-(Phenylcarbamoyl) Phenyl]Pyrazole-3-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 4- (Azetidine-1-Carbonyl)-2-Methyl-N-[3-(Phenylcarbamoyl) Phenyl]Pyrazole-3-Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Zn801

b:30.5
occ:1.00
 O C:HOH939 2.0 40.0 1.0
OD2 C:ASP564 2.1 24.0 1.0
NE2 C:HIS529 2.2 27.5 1.0
OD1 C:ASP674 2.2 24.8 1.0
NE2 C:HIS563 2.2 23.3 1.0
O C:HOH910 2.3 17.8 1.0
CG C:ASP674 2.9 27.5 1.0
OD2 C:ASP674 3.0 25.7 1.0
CD2 C:HIS563 3.1 22.3 1.0
CE1 C:HIS529 3.2 29.3 1.0
CG C:ASP564 3.2 23.4 1.0
CD2 C:HIS529 3.2 29.0 1.0
CE1 C:HIS563 3.3 23.3 1.0
OD1 C:ASP564 3.7 22.9 1.0
MG C:MG802 3.8 29.2 1.0
O C:HOH993 4.1 32.4 1.0
CD2 C:HIS525 4.2 32.4 1.0
CG C:HIS563 4.3 23.5 1.0
ND1 C:HIS529 4.3 28.8 1.0
CG C:HIS529 4.3 28.2 1.0
CB C:ASP674 4.3 29.4 1.0
NE2 C:HIS525 4.3 32.3 1.0
CB C:ASP564 4.3 23.8 1.0
ND1 C:HIS563 4.4 22.1 1.0
O C:HOH924 4.5 34.6 1.0
O C:HOH937 4.6 51.4 1.0
CA C:ASP674 4.8 29.4 1.0
CG2 C:VAL533 4.9 26.9 1.0
O C:ASP674 4.9 30.5 1.0

Zinc binding site 4 out of 4 in 5shj

Go back to Zinc Binding Sites List in 5shj
Zinc binding site 4 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 4- (Azetidine-1-Carbonyl)-2-Methyl-N-[3-(Phenylcarbamoyl) Phenyl]Pyrazole-3-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 4- (Azetidine-1-Carbonyl)-2-Methyl-N-[3-(Phenylcarbamoyl) Phenyl]Pyrazole-3-Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Zn801

b:37.6
occ:1.00
 O D:HOH932 2.0 25.5 1.0
NE2 D:HIS563 2.1 24.0 1.0
OD2 D:ASP564 2.1 33.8 1.0
OD1 D:ASP674 2.2 32.0 1.0
NE2 D:HIS529 2.3 35.5 1.0
O D:HOH926 2.5 33.2 1.0
CD2 D:HIS563 2.9 24.4 1.0
CD2 D:HIS529 3.1 35.9 1.0
CG D:ASP674 3.1 30.5 1.0
CG D:ASP564 3.2 32.7 1.0
CE1 D:HIS563 3.2 26.2 1.0
OD2 D:ASP674 3.3 28.8 1.0
CE1 D:HIS529 3.4 34.4 1.0
MG D:MG802 3.6 32.5 1.0
OD1 D:ASP564 3.8 32.9 1.0
O D:HOH941 4.1 39.9 1.0
CG D:HIS563 4.1 23.7 1.0
CD2 D:HIS525 4.2 40.7 1.0
O D:HOH964 4.2 21.1 1.0
ND1 D:HIS563 4.2 24.7 1.0
CB D:ASP564 4.2 30.3 1.0
CG D:HIS529 4.3 33.0 1.0
ND1 D:HIS529 4.4 32.6 1.0
CB D:ASP674 4.5 32.2 1.0
NE2 D:HIS525 4.5 43.7 1.0
O D:HOH909 4.6 26.3 1.0
CG2 D:VAL533 4.8 30.5 1.0
O D:ASP674 4.9 41.0 1.0
CA D:ASP674 5.0 31.7 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 05:31:00 2024

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