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Chlorine in PDB 5sgy: Crystal Structure of Human Phosphodiesterase 10 in Complex with 4- Chloro-2-(2-Methylpropyl)-N-(2-Phenylimidazo[1,2-A]Pyrimidin-7-Yl) Pyrazole-3-Carboxamide

Enzymatic activity of Crystal Structure of Human Phosphodiesterase 10 in Complex with 4- Chloro-2-(2-Methylpropyl)-N-(2-Phenylimidazo[1,2-A]Pyrimidin-7-Yl) Pyrazole-3-Carboxamide

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

Protein crystallography data

The structure of Crystal Structure of Human Phosphodiesterase 10 in Complex with 4- Chloro-2-(2-Methylpropyl)-N-(2-Phenylimidazo[1,2-A]Pyrimidin-7-Yl) Pyrazole-3-Carboxamide, PDB code: 5sgy 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) 43.52 / 2.36
Space group H 3
Cell size a, b, c (Å), α, β, γ (°) 135.313, 135.313, 234.951, 90, 90, 120
R / Rfree (%) 18.2 / 24.1

Other elements in 5sgy:

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

Magnesium (Mg) 4 atoms
Zinc (Zn) 4 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 4- Chloro-2-(2-Methylpropyl)-N-(2-Phenylimidazo[1,2-A]Pyrimidin-7-Yl) Pyrazole-3-Carboxamide (pdb code 5sgy). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 4- Chloro-2-(2-Methylpropyl)-N-(2-Phenylimidazo[1,2-A]Pyrimidin-7-Yl) Pyrazole-3-Carboxamide, PDB code: 5sgy:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 5sgy

Go back to Chlorine Binding Sites List in 5sgy
Chlorine binding site 1 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 4- Chloro-2-(2-Methylpropyl)-N-(2-Phenylimidazo[1,2-A]Pyrimidin-7-Yl) Pyrazole-3-Carboxamide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Human Phosphodiesterase 10 in Complex with 4- Chloro-2-(2-Methylpropyl)-N-(2-Phenylimidazo[1,2-A]Pyrimidin-7-Yl) Pyrazole-3-Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl803

b:51.7
occ:1.00
 CL20 A:IZK803 0.0 51.7 1.0
C11 A:IZK803 1.7 39.8 1.0
C2 A:IZK803 2.8 45.4 1.0
C15 A:IZK803 2.8 43.5 1.0
N13 A:IZK803 2.9 44.1 1.0
C7 A:IZK803 3.2 47.4 1.0
CE2 A:PHE729 3.6 39.5 1.0
CD2 A:PHE729 3.7 39.7 1.0
OE1 A:GLN726 3.8 43.1 1.0
CG1 A:VAL678 3.8 31.1 1.0
N8 A:IZK803 3.9 47.9 1.0
N4 A:IZK803 3.9 46.1 1.0
C10 A:IZK803 4.1 46.2 1.0
NE2 A:GLN726 4.1 43.9 1.0
O A:HOH917 4.1 29.1 1.0
CD1 A:ILE692 4.3 34.8 1.0
O18 A:IZK803 4.4 49.9 1.0
CD A:GLN726 4.4 42.0 1.0
CZ A:PHE729 4.4 41.6 1.0
O A:HOH934 4.5 40.4 1.0
N3 A:IZK803 4.6 50.0 1.0
CG A:PHE729 4.6 39.2 1.0
C14 A:IZK803 5.0 44.4 1.0

Chlorine binding site 2 out of 4 in 5sgy

Go back to Chlorine Binding Sites List in 5sgy
Chlorine binding site 2 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 4- Chloro-2-(2-Methylpropyl)-N-(2-Phenylimidazo[1,2-A]Pyrimidin-7-Yl) Pyrazole-3-Carboxamide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Human Phosphodiesterase 10 in Complex with 4- Chloro-2-(2-Methylpropyl)-N-(2-Phenylimidazo[1,2-A]Pyrimidin-7-Yl) Pyrazole-3-Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl803

b:51.4
occ:1.00
 CL20 B:IZK803 0.0 51.4 1.0
C11 B:IZK803 1.7 40.6 1.0
C2 B:IZK803 2.8 41.9 1.0
C15 B:IZK803 2.9 42.3 1.0
N13 B:IZK803 3.0 46.0 1.0
C7 B:IZK803 3.3 44.4 1.0
CE2 B:PHE729 3.7 38.8 1.0
CD2 B:PHE729 3.7 39.4 1.0
OE1 B:GLN726 3.8 50.2 1.0
CG1 B:VAL678 3.9 37.8 1.0
N8 B:IZK803 3.9 44.7 1.0
N4 B:IZK803 4.0 41.3 1.0
C10 B:IZK803 4.1 46.0 1.0
CD1 B:ILE692 4.1 36.6 1.0
NE2 B:GLN726 4.2 43.9 1.0
O B:HOH933 4.2 40.0 1.0
CD B:GLN726 4.4 46.0 1.0
O18 B:IZK803 4.4 48.7 1.0
CZ B:PHE729 4.6 38.9 1.0
O B:HOH942 4.6 41.9 1.0
N3 B:IZK803 4.6 46.0 1.0
CG B:PHE729 4.6 39.1 1.0

Chlorine binding site 3 out of 4 in 5sgy

Go back to Chlorine Binding Sites List in 5sgy
Chlorine binding site 3 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 4- Chloro-2-(2-Methylpropyl)-N-(2-Phenylimidazo[1,2-A]Pyrimidin-7-Yl) Pyrazole-3-Carboxamide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of Human Phosphodiesterase 10 in Complex with 4- Chloro-2-(2-Methylpropyl)-N-(2-Phenylimidazo[1,2-A]Pyrimidin-7-Yl) Pyrazole-3-Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl803

b:58.0
occ:1.00
 CL20 C:IZK803 0.0 58.0 1.0
C11 C:IZK803 1.7 39.4 1.0
C2 C:IZK803 2.8 46.0 1.0
C15 C:IZK803 2.8 40.3 1.0
N13 C:IZK803 2.9 48.8 1.0
C7 C:IZK803 3.3 48.6 1.0
CE2 C:PHE729 3.6 38.7 1.0
OE1 C:GLN726 3.8 51.1 1.0
CD2 C:PHE729 3.8 37.4 1.0
CG1 C:VAL678 3.8 41.4 1.0
N8 C:IZK803 3.8 42.6 1.0
N4 C:IZK803 3.9 45.8 1.0
NE2 C:GLN726 4.1 46.2 1.0
C10 C:IZK803 4.1 51.6 1.0
CD1 C:ILE692 4.1 41.4 1.0
CZ C:PHE729 4.4 38.4 1.0
CD C:GLN726 4.4 51.0 1.0
O C:HOH971 4.5 40.5 1.0
O18 C:IZK803 4.5 50.8 1.0
N3 C:IZK803 4.5 56.7 1.0
O C:HOH936 4.6 36.9 1.0
CG C:PHE729 4.8 41.0 1.0

Chlorine binding site 4 out of 4 in 5sgy

Go back to Chlorine Binding Sites List in 5sgy
Chlorine binding site 4 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 4- Chloro-2-(2-Methylpropyl)-N-(2-Phenylimidazo[1,2-A]Pyrimidin-7-Yl) Pyrazole-3-Carboxamide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of Human Phosphodiesterase 10 in Complex with 4- Chloro-2-(2-Methylpropyl)-N-(2-Phenylimidazo[1,2-A]Pyrimidin-7-Yl) Pyrazole-3-Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl803

b:73.2
occ:1.00
 CL20 D:IZK803 0.0 73.2 1.0
C11 D:IZK803 1.8 69.0 1.0
C15 D:IZK803 2.8 64.1 1.0
C2 D:IZK803 2.9 68.6 1.0
N13 D:IZK803 3.2 65.8 1.0
C7 D:IZK803 3.5 68.4 1.0
CE2 D:PHE729 3.6 62.1 1.0
CG1 D:VAL678 3.8 58.6 1.0
CD2 D:PHE729 3.9 62.6 1.0
N8 D:IZK803 3.9 70.4 1.0
N4 D:IZK803 4.0 68.9 1.0
OE1 D:GLN726 4.0 62.5 1.0
NE2 D:GLN726 4.1 59.5 1.0
CZ D:PHE729 4.3 59.8 1.0
C10 D:IZK803 4.3 64.6 1.0
CD1 D:ILE692 4.4 61.0 1.0
CD D:GLN726 4.5 63.2 1.0
OG D:SER677 4.5 62.4 1.0
O18 D:IZK803 4.7 70.6 1.0
N3 D:IZK803 4.8 66.7 1.0
CG D:PHE729 4.8 62.0 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: Fri Jul 26 16:49:49 2024

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