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Zinc in PDB 5sjt: Crystal Structure of Human Phosphodiesterase 10 in Complex with 4-N,4- N,2-Trimethyl-3-N-(2-Phenylimidazo[1,2-A]Pyridin-7-Yl)Pyrazole-3,4- Dicarboxamide

Enzymatic activity of Crystal Structure of Human Phosphodiesterase 10 in Complex with 4-N,4- N,2-Trimethyl-3-N-(2-Phenylimidazo[1,2-A]Pyridin-7-Yl)Pyrazole-3,4- Dicarboxamide

All present enzymatic activity of Crystal Structure of Human Phosphodiesterase 10 in Complex with 4-N,4- N,2-Trimethyl-3-N-(2-Phenylimidazo[1,2-A]Pyridin-7-Yl)Pyrazole-3,4- Dicarboxamide:
3.1.4.17;

Protein crystallography data

The structure of Crystal Structure of Human Phosphodiesterase 10 in Complex with 4-N,4- N,2-Trimethyl-3-N-(2-Phenylimidazo[1,2-A]Pyridin-7-Yl)Pyrazole-3,4- Dicarboxamide, PDB code: 5sjt 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) 38.87 / 2.10
Space group H 3
Cell size a, b, c (Å), α, β, γ (°) 134.64, 134.64, 235, 90, 90, 120
R / Rfree (%) 16 / 17.9

Other elements in 5sjt:

The structure of Crystal Structure of Human Phosphodiesterase 10 in Complex with 4-N,4- N,2-Trimethyl-3-N-(2-Phenylimidazo[1,2-A]Pyridin-7-Yl)Pyrazole-3,4- Dicarboxamide also contains other interesting chemical elements:

Magnesium (Mg) 4 atoms
Praseodymium (Pr) 8 atoms
Chlorine (Cl) 1 atom

Zinc Binding Sites:

The binding sites of Zinc atom in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 4-N,4- N,2-Trimethyl-3-N-(2-Phenylimidazo[1,2-A]Pyridin-7-Yl)Pyrazole-3,4- Dicarboxamide (pdb code 5sjt). 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-N,4- N,2-Trimethyl-3-N-(2-Phenylimidazo[1,2-A]Pyridin-7-Yl)Pyrazole-3,4- Dicarboxamide, PDB code: 5sjt:
Jump to Zinc binding site number: 1; 2; 3; 4;

Zinc binding site 1 out of 4 in 5sjt

Go back to Zinc Binding Sites List in 5sjt
Zinc binding site 1 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 4-N,4- N,2-Trimethyl-3-N-(2-Phenylimidazo[1,2-A]Pyridin-7-Yl)Pyrazole-3,4- Dicarboxamide


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-N,4- N,2-Trimethyl-3-N-(2-Phenylimidazo[1,2-A]Pyridin-7-Yl)Pyrazole-3,4- Dicarboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn801

b:30.1
occ:1.00
 NE2 A:HIS529 2.1 32.1 1.0
OD2 A:ASP564 2.1 27.6 1.0
O A:HOH1005 2.1 23.1 1.0
NE2 A:HIS563 2.2 25.6 1.0
OD1 A:ASP674 2.2 29.0 1.0
O A:HOH993 2.3 27.8 1.0
CG A:ASP564 3.0 24.9 1.0
CE1 A:HIS529 3.1 28.9 1.0
CD2 A:HIS529 3.1 29.2 1.0
CD2 A:HIS563 3.1 25.5 1.0
CG A:ASP674 3.2 30.2 1.0
CE1 A:HIS563 3.2 27.4 1.0
OD1 A:ASP564 3.4 22.6 1.0
OD2 A:ASP674 3.5 28.2 1.0
MG A:MG802 3.7 20.3 1.0
O A:HOH1006 4.0 22.8 1.0
O A:HOH944 4.1 26.2 1.0
CD2 A:HIS525 4.1 29.2 1.0
ND1 A:HIS529 4.2 25.8 1.0
CG A:HIS529 4.2 25.1 1.0
CG A:HIS563 4.2 26.8 1.0
CB A:ASP564 4.3 23.6 1.0
ND1 A:HIS563 4.3 27.0 1.0
O A:HOH912 4.4 22.1 1.0
NE2 A:HIS525 4.5 30.7 1.0
CB A:ASP674 4.5 28.4 1.0
CG2 A:VAL533 4.7 23.9 1.0
CA A:ASP674 4.9 26.3 1.0
O A:ASP674 4.9 25.0 1.0

Zinc binding site 2 out of 4 in 5sjt

Go back to Zinc Binding Sites List in 5sjt
Zinc binding site 2 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 4-N,4- N,2-Trimethyl-3-N-(2-Phenylimidazo[1,2-A]Pyridin-7-Yl)Pyrazole-3,4- Dicarboxamide


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-N,4- N,2-Trimethyl-3-N-(2-Phenylimidazo[1,2-A]Pyridin-7-Yl)Pyrazole-3,4- Dicarboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Zn801

b:26.3
occ:1.00
 OD2 B:ASP564 2.1 21.9 1.0
NE2 B:HIS563 2.1 20.9 1.0
O B:HOH913 2.2 20.0 1.0
OD1 B:ASP674 2.2 18.4 1.0
NE2 B:HIS529 2.2 24.5 1.0
O B:HOH1004 2.4 32.1 1.0
CG B:ASP674 3.0 23.1 1.0
CG B:ASP564 3.1 22.2 1.0
CD2 B:HIS563 3.1 19.6 1.0
CE1 B:HIS563 3.1 21.5 1.0
CD2 B:HIS529 3.1 22.6 1.0
OD2 B:ASP674 3.2 23.9 1.0
CE1 B:HIS529 3.2 27.1 1.0
OD1 B:ASP564 3.5 25.4 1.0
MG B:MG802 3.8 20.6 1.0
O B:HOH974 3.9 20.2 1.0
CD2 B:HIS525 4.0 23.9 1.0
ND1 B:HIS563 4.2 18.0 1.0
CG B:HIS563 4.2 18.9 1.0
O B:HOH972 4.2 29.8 1.0
CB B:ASP564 4.3 21.1 1.0
CG B:HIS529 4.3 25.4 1.0
ND1 B:HIS529 4.3 22.6 1.0
NE2 B:HIS525 4.4 23.9 1.0
O B:HOH912 4.4 25.2 1.0
CB B:ASP674 4.5 23.6 1.0
O B:HOH1053 4.5 37.1 1.0
CG2 B:VAL533 4.7 24.9 1.0
CA B:ASP674 4.9 22.1 1.0
O B:ASP674 5.0 24.0 1.0

Zinc binding site 3 out of 4 in 5sjt

Go back to Zinc Binding Sites List in 5sjt
Zinc binding site 3 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 4-N,4- N,2-Trimethyl-3-N-(2-Phenylimidazo[1,2-A]Pyridin-7-Yl)Pyrazole-3,4- Dicarboxamide


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-N,4- N,2-Trimethyl-3-N-(2-Phenylimidazo[1,2-A]Pyridin-7-Yl)Pyrazole-3,4- Dicarboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Zn801

b:30.3
occ:1.00
 OD2 C:ASP564 2.0 23.3 1.0
NE2 C:HIS529 2.1 22.4 1.0
NE2 C:HIS563 2.1 22.4 1.0
O C:HOH915 2.1 17.5 1.0
OD1 C:ASP674 2.1 24.4 1.0
CD2 C:HIS563 3.0 20.7 1.0
O C:HOH934 3.0 50.5 1.0
CG C:ASP674 3.1 28.2 1.0
CG C:ASP564 3.1 23.2 1.0
CE1 C:HIS529 3.1 21.2 1.0
CD2 C:HIS529 3.1 22.1 1.0
CE1 C:HIS563 3.1 22.8 1.0
OD2 C:ASP674 3.3 31.3 1.0
OD1 C:ASP564 3.5 21.5 1.0
MG C:MG802 3.7 22.6 1.0
O C:HOH1004 4.1 26.8 1.0
CD2 C:HIS525 4.1 28.9 1.0
CG C:HIS563 4.1 22.2 1.0
ND1 C:HIS563 4.1 23.2 1.0
ND1 C:HIS529 4.2 23.1 1.0
CG C:HIS529 4.2 22.1 1.0
CB C:ASP564 4.3 23.0 1.0
O C:HOH1033 4.3 37.8 1.0
O C:HOH938 4.3 27.1 1.0
CB C:ASP674 4.4 28.0 1.0
NE2 C:HIS525 4.5 30.7 1.0
CG2 C:VAL533 4.7 24.0 1.0
CA C:ASP674 4.8 27.8 1.0
O C:ASP674 4.9 27.6 1.0

Zinc binding site 4 out of 4 in 5sjt

Go back to Zinc Binding Sites List in 5sjt
Zinc binding site 4 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 4-N,4- N,2-Trimethyl-3-N-(2-Phenylimidazo[1,2-A]Pyridin-7-Yl)Pyrazole-3,4- Dicarboxamide


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-N,4- N,2-Trimethyl-3-N-(2-Phenylimidazo[1,2-A]Pyridin-7-Yl)Pyrazole-3,4- Dicarboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Zn801

b:36.0
occ:1.00
 O D:HOH923 2.0 30.7 1.0
NE2 D:HIS563 2.1 26.0 1.0
OD2 D:ASP564 2.2 31.8 1.0
NE2 D:HIS529 2.2 27.9 1.0
O D:HOH958 2.2 38.2 1.0
OD1 D:ASP674 2.2 24.1 1.0
CD2 D:HIS563 2.9 29.2 1.0
CG D:ASP564 3.0 28.1 1.0
CG D:ASP674 3.1 29.2 1.0
CD2 D:HIS529 3.2 31.3 1.0
CE1 D:HIS529 3.2 30.2 1.0
CE1 D:HIS563 3.2 26.6 1.0
OD2 D:ASP674 3.3 28.1 1.0
OD1 D:ASP564 3.4 27.7 1.0
MG D:MG802 4.0 31.2 1.0
CG D:HIS563 4.1 27.1 1.0
CB D:ASP564 4.2 28.9 1.0
ND1 D:HIS563 4.2 25.7 1.0
O D:HOH933 4.2 30.9 1.0
CD2 D:HIS525 4.2 34.4 1.0
O D:HOH949 4.3 24.9 1.0
ND1 D:HIS529 4.3 28.6 1.0
CG D:HIS529 4.3 30.1 1.0
CB D:ASP674 4.5 28.6 1.0
O D:HOH922 4.5 32.9 1.0
NE2 D:HIS525 4.6 32.5 1.0
CG2 D:VAL533 4.7 29.1 1.0
O D:ASP674 4.8 30.8 1.0
CA D:ASP674 4.9 27.6 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 06:06:32 2024

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