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Zinc in PDB 5si6: Crystal Structure of Human Phosphodiesterase 10 in Complex with 4- (Azetidine-1-Carbonyl)-N-(6-Cyano-2-Phenylimidazo[1,2-A]Pyridin-7- Yl)-2-Methylpyrazole-3-Carboxamide

Enzymatic activity of Crystal Structure of Human Phosphodiesterase 10 in Complex with 4- (Azetidine-1-Carbonyl)-N-(6-Cyano-2-Phenylimidazo[1,2-A]Pyridin-7- Yl)-2-Methylpyrazole-3-Carboxamide

All present enzymatic activity of Crystal Structure of Human Phosphodiesterase 10 in Complex with 4- (Azetidine-1-Carbonyl)-N-(6-Cyano-2-Phenylimidazo[1,2-A]Pyridin-7- Yl)-2-Methylpyrazole-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)-N-(6-Cyano-2-Phenylimidazo[1,2-A]Pyridin-7- Yl)-2-Methylpyrazole-3-Carboxamide, PDB code: 5si6 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) 43.58 / 2.00
Space group H 3
Cell size a, b, c (Å), α, β, γ (°) 135.469, 135.469, 235.539, 90, 90, 120
R / Rfree (%) 18.5 / 22.1

Other elements in 5si6:

The structure of Crystal Structure of Human Phosphodiesterase 10 in Complex with 4- (Azetidine-1-Carbonyl)-N-(6-Cyano-2-Phenylimidazo[1,2-A]Pyridin-7- Yl)-2-Methylpyrazole-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)-N-(6-Cyano-2-Phenylimidazo[1,2-A]Pyridin-7- Yl)-2-Methylpyrazole-3-Carboxamide (pdb code 5si6). 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)-N-(6-Cyano-2-Phenylimidazo[1,2-A]Pyridin-7- Yl)-2-Methylpyrazole-3-Carboxamide, PDB code: 5si6:
Jump to Zinc binding site number: 1; 2; 3; 4;

Zinc binding site 1 out of 4 in 5si6

Go back to Zinc Binding Sites List in 5si6
Zinc binding site 1 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 4- (Azetidine-1-Carbonyl)-N-(6-Cyano-2-Phenylimidazo[1,2-A]Pyridin-7- Yl)-2-Methylpyrazole-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)-N-(6-Cyano-2-Phenylimidazo[1,2-A]Pyridin-7- Yl)-2-Methylpyrazole-3-Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn801

b:27.3
occ:1.00
 OD2 A:ASP564 2.1 24.3 1.0
O A:HOH933 2.1 21.8 1.0
NE2 A:HIS563 2.1 22.4 1.0
NE2 A:HIS529 2.1 27.8 1.0
OD1 A:ASP674 2.2 27.4 1.0
O A:HOH1016 2.2 26.6 1.0
CD2 A:HIS563 3.0 21.3 1.0
CG A:ASP674 3.1 27.4 1.0
CG A:ASP564 3.1 24.0 1.0
CD2 A:HIS529 3.1 26.5 1.0
CE1 A:HIS563 3.2 23.0 1.0
CE1 A:HIS529 3.2 26.2 1.0
OD2 A:ASP674 3.3 30.1 1.0
OD1 A:ASP564 3.5 23.1 1.0
MG A:MG802 3.7 24.0 1.0
O A:HOH1027 4.1 21.8 1.0
CD2 A:HIS525 4.1 25.2 1.0
O A:HOH979 4.2 27.1 1.0
CG A:HIS563 4.2 21.7 1.0
ND1 A:HIS563 4.2 22.6 1.0
CG A:HIS529 4.2 25.7 1.0
ND1 A:HIS529 4.2 25.1 1.0
CB A:ASP564 4.3 23.6 1.0
CB A:ASP674 4.4 25.0 1.0
NE2 A:HIS525 4.5 26.5 1.0
O A:HOH924 4.5 19.6 1.0
CG2 A:VAL533 4.7 21.5 1.0
CA A:ASP674 4.9 24.4 1.0
O A:ASP674 4.9 23.9 1.0

Zinc binding site 2 out of 4 in 5si6

Go back to Zinc Binding Sites List in 5si6
Zinc binding site 2 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 4- (Azetidine-1-Carbonyl)-N-(6-Cyano-2-Phenylimidazo[1,2-A]Pyridin-7- Yl)-2-Methylpyrazole-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)-N-(6-Cyano-2-Phenylimidazo[1,2-A]Pyridin-7- Yl)-2-Methylpyrazole-3-Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Zn801

b:26.6
occ:1.00
 OD1 B:ASP674 2.1 24.2 1.0
OD2 B:ASP564 2.1 21.3 1.0
O B:HOH961 2.1 18.6 1.0
NE2 B:HIS563 2.2 19.5 1.0
NE2 B:HIS529 2.2 20.5 1.0
O B:HOH993 2.4 34.5 1.0
CG B:ASP674 3.0 24.3 1.0
CD2 B:HIS529 3.1 21.4 1.0
CD2 B:HIS563 3.1 20.0 1.0
CG B:ASP564 3.1 21.9 1.0
CE1 B:HIS563 3.2 20.6 1.0
CE1 B:HIS529 3.2 21.9 1.0
OD2 B:ASP674 3.3 25.7 1.0
OD1 B:ASP564 3.6 22.1 1.0
MG B:MG802 3.8 20.2 1.0
O B:HOH1015 4.0 19.4 1.0
CD2 B:HIS525 4.1 23.6 1.0
O B:HOH984 4.2 29.3 1.0
CG B:HIS563 4.2 19.9 1.0
ND1 B:HIS563 4.2 20.4 1.0
CG B:HIS529 4.3 20.7 1.0
ND1 B:HIS529 4.3 21.1 1.0
CB B:ASP564 4.3 20.5 1.0
CB B:ASP674 4.4 23.3 1.0
NE2 B:HIS525 4.4 25.6 1.0
O B:HOH1052 4.5 49.8 1.0
O B:HOH948 4.6 19.7 1.0
CG2 B:VAL533 4.7 21.9 1.0
CA B:ASP674 4.8 22.0 1.0
O B:ASP674 4.9 21.7 1.0

Zinc binding site 3 out of 4 in 5si6

Go back to Zinc Binding Sites List in 5si6
Zinc binding site 3 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 4- (Azetidine-1-Carbonyl)-N-(6-Cyano-2-Phenylimidazo[1,2-A]Pyridin-7- Yl)-2-Methylpyrazole-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)-N-(6-Cyano-2-Phenylimidazo[1,2-A]Pyridin-7- Yl)-2-Methylpyrazole-3-Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Zn801

b:27.7
occ:1.00
 O C:HOH937 2.0 22.4 1.0
OD2 C:ASP564 2.1 22.9 1.0
NE2 C:HIS529 2.1 23.3 1.0
OD1 C:ASP674 2.2 22.7 1.0
NE2 C:HIS563 2.2 23.1 1.0
O C:HOH1007 2.4 34.5 1.0
CD2 C:HIS563 3.0 21.8 1.0
CG C:ASP674 3.0 24.8 1.0
CD2 C:HIS529 3.1 24.3 1.0
CG C:ASP564 3.1 21.8 1.0
CE1 C:HIS529 3.2 24.2 1.0
OD2 C:ASP674 3.3 30.8 1.0
CE1 C:HIS563 3.3 21.8 1.0
OD1 C:ASP564 3.6 21.1 1.0
MG C:MG802 3.8 24.4 1.0
O C:HOH1011 4.0 23.6 1.0
CD2 C:HIS525 4.1 27.2 1.0
CG C:HIS563 4.2 21.7 1.0
O C:HOH1006 4.2 28.9 1.0
CG C:HIS529 4.2 23.1 1.0
ND1 C:HIS529 4.3 23.6 1.0
ND1 C:HIS563 4.3 22.4 1.0
CB C:ASP564 4.3 21.5 1.0
NE2 C:HIS525 4.4 28.0 1.0
CB C:ASP674 4.4 25.0 1.0
O C:HOH953 4.6 23.2 1.0
O C:HOH1054 4.6 45.6 1.0
CG2 C:VAL533 4.8 23.1 1.0
CA C:ASP674 4.8 24.4 1.0
O C:ASP674 4.9 23.7 1.0

Zinc binding site 4 out of 4 in 5si6

Go back to Zinc Binding Sites List in 5si6
Zinc binding site 4 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 4- (Azetidine-1-Carbonyl)-N-(6-Cyano-2-Phenylimidazo[1,2-A]Pyridin-7- Yl)-2-Methylpyrazole-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)-N-(6-Cyano-2-Phenylimidazo[1,2-A]Pyridin-7- Yl)-2-Methylpyrazole-3-Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Zn801

b:32.7
occ:1.00
 O D:HOH923 2.1 23.5 1.0
NE2 D:HIS563 2.1 24.3 1.0
OD1 D:ASP674 2.2 29.3 1.0
NE2 D:HIS529 2.2 31.4 1.0
OD2 D:ASP564 2.2 30.6 1.0
O D:HOH955 2.3 34.1 1.0
CD2 D:HIS563 2.9 25.8 1.0
CG D:ASP674 3.1 30.8 1.0
CD2 D:HIS529 3.1 32.0 1.0
CG D:ASP564 3.1 28.2 1.0
CE1 D:HIS529 3.2 31.4 1.0
CE1 D:HIS563 3.2 26.4 1.0
OD2 D:ASP674 3.3 33.2 1.0
OD1 D:ASP564 3.6 29.2 1.0
MG D:MG802 3.7 31.1 1.0
CD2 D:HIS525 4.1 31.3 1.0
CG D:HIS563 4.2 25.0 1.0
O D:HOH966 4.2 27.0 1.0
O D:HOH960 4.2 34.4 1.0
ND1 D:HIS563 4.3 25.7 1.0
CG D:HIS529 4.3 30.2 1.0
ND1 D:HIS529 4.3 30.8 1.0
CB D:ASP564 4.4 28.1 1.0
NE2 D:HIS525 4.4 33.8 1.0
CB D:ASP674 4.4 30.1 1.0
O D:HOH930 4.6 29.6 1.0
CG2 D:VAL533 4.7 29.3 1.0
O D:ASP674 4.8 27.1 1.0
CA D:ASP674 4.8 28.4 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 05:41:13 2024

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