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Bromine in PDB 5sjy: Crystal Structure of Human Phosphodiesterase 10 in Complex with 4- Bromo-2,5-Dimethyl-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- Bromo-2,5-Dimethyl-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- Bromo-2,5-Dimethyl-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- Bromo-2,5-Dimethyl-N-(2-Phenylimidazo[1,2-A]Pyrimidin-7-Yl)Pyrazole- 3-Carboxamide, PDB code: 5sjy 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) 43.81 / 2.20
Space group H 3
Cell size a, b, c (Å), α, β, γ (°) 136.053, 136.053, 235.986, 90, 90, 120
R / Rfree (%) 20.2 / 26.5

Other elements in 5sjy:

The structure of Crystal Structure of Human Phosphodiesterase 10 in Complex with 4- Bromo-2,5-Dimethyl-N-(2-Phenylimidazo[1,2-A]Pyrimidin-7-Yl)Pyrazole- 3-Carboxamide also contains other interesting chemical elements:

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

Bromine Binding Sites:

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

Bromine binding site 1 out of 4 in 5sjy

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


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Crystal Structure of Human Phosphodiesterase 10 in Complex with 4- Bromo-2,5-Dimethyl-N-(2-Phenylimidazo[1,2-A]Pyrimidin-7-Yl)Pyrazole- 3-Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br803

b:54.9
occ:1.00
 BR19 A:K9X803 0.0 54.9 1.0
C7 A:K9X803 1.8 49.4 1.0
C10 A:K9X803 2.9 45.1 1.0
C1 A:K9X803 3.0 45.0 1.0
C21 A:K9X803 3.2 49.0 1.0
N14 A:K9X803 3.3 40.6 1.0
OE1 A:GLN726 3.5 40.8 1.0
CD2 A:PHE729 3.6 40.8 1.0
C8 A:K9X803 3.6 47.7 1.0
CE2 A:PHE729 3.7 35.2 1.0
NE2 A:GLN726 3.8 54.2 1.0
O A:HOH932 3.8 39.8 1.0
N5 A:K9X803 4.0 44.8 1.0
CD A:GLN726 4.0 46.3 1.0
N3 A:K9X803 4.1 53.4 1.0
CG1 A:VAL678 4.2 38.6 1.0
CD1 A:ILE692 4.2 46.4 1.0
CG A:PHE729 4.4 41.5 1.0
C12 A:K9X803 4.5 39.5 1.0
CZ A:PHE729 4.6 39.6 1.0
O A:HOH912 4.8 47.0 1.0
O17 A:K9X803 4.9 59.5 1.0
N4 A:K9X803 4.9 38.6 1.0

Bromine binding site 2 out of 4 in 5sjy

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


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Crystal Structure of Human Phosphodiesterase 10 in Complex with 4- Bromo-2,5-Dimethyl-N-(2-Phenylimidazo[1,2-A]Pyrimidin-7-Yl)Pyrazole- 3-Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br803

b:54.9
occ:1.00
 BR19 B:K9X803 0.0 54.9 1.0
C7 B:K9X803 1.8 47.7 1.0
C1 B:K9X803 2.9 47.2 1.0
C10 B:K9X803 2.9 52.3 1.0
N14 B:K9X803 3.1 42.3 1.0
OE1 B:GLN726 3.4 52.2 1.0
C8 B:K9X803 3.4 52.6 1.0
C21 B:K9X803 3.5 39.0 1.0
NE2 B:GLN726 3.6 50.1 1.0
CD2 B:PHE729 3.7 42.8 1.0
CE2 B:PHE729 3.9 42.4 1.0
CD B:GLN726 3.9 48.2 1.0
N3 B:K9X803 4.0 48.9 1.0
N5 B:K9X803 4.0 45.5 1.0
O B:HOH920 4.2 36.8 1.0
C12 B:K9X803 4.2 41.9 1.0
CG1 B:VAL678 4.2 44.2 1.0
CG B:PHE729 4.5 41.5 1.0
O17 B:K9X803 4.5 46.0 1.0
CZ B:PHE729 4.7 48.4 1.0
CD1 B:ILE692 4.7 41.8 1.0
N4 B:K9X803 4.7 41.2 1.0
O B:HOH915 5.0 37.0 1.0

Bromine binding site 3 out of 4 in 5sjy

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


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 3 of Crystal Structure of Human Phosphodiesterase 10 in Complex with 4- Bromo-2,5-Dimethyl-N-(2-Phenylimidazo[1,2-A]Pyrimidin-7-Yl)Pyrazole- 3-Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Br803

b:58.7
occ:1.00
 BR19 C:K9X803 0.0 58.7 1.0
C7 C:K9X803 1.9 41.6 1.0
C10 C:K9X803 3.0 39.7 1.0
C1 C:K9X803 3.0 42.5 1.0
N14 C:K9X803 3.1 49.1 1.0
OE1 C:GLN726 3.3 52.7 1.0
NE2 C:GLN726 3.5 56.1 1.0
C21 C:K9X803 3.5 39.3 1.0
C8 C:K9X803 3.6 47.1 1.0
CD2 C:PHE729 3.6 49.6 1.0
CE2 C:PHE729 3.8 48.1 1.0
CD C:GLN726 3.9 56.0 1.0
N5 C:K9X803 4.2 41.7 1.0
N3 C:K9X803 4.2 51.9 1.0
CD1 C:ILE692 4.2 47.9 1.0
CG1 C:VAL678 4.2 39.5 1.0
O C:HOH918 4.2 46.8 1.0
C12 C:K9X803 4.3 50.6 1.0
CG C:PHE729 4.3 45.8 1.0
O C:HOH954 4.4 50.0 1.0
CZ C:PHE729 4.6 46.3 1.0
N4 C:K9X803 4.6 57.7 1.0
O17 C:K9X803 4.8 47.4 1.0
CE1 C:TYR730 4.8 38.5 1.0
CB C:PHE729 4.9 46.0 1.0

Bromine binding site 4 out of 4 in 5sjy

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


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 4 of Crystal Structure of Human Phosphodiesterase 10 in Complex with 4- Bromo-2,5-Dimethyl-N-(2-Phenylimidazo[1,2-A]Pyrimidin-7-Yl)Pyrazole- 3-Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Br803

b:66.8
occ:1.00
 BR19 D:K9X803 0.0 66.8 1.0
C7 D:K9X803 1.9 54.1 1.0
C1 D:K9X803 2.9 52.1 1.0
C10 D:K9X803 3.0 49.7 1.0
N14 D:K9X803 3.1 52.2 1.0
OE1 D:GLN726 3.4 48.7 1.0
C21 D:K9X803 3.5 44.6 1.0
C8 D:K9X803 3.5 55.2 1.0
NE2 D:GLN726 3.5 44.2 1.0
CD2 D:PHE729 3.6 48.5 1.0
CE2 D:PHE729 3.6 49.1 1.0
CD D:GLN726 3.9 49.2 1.0
N3 D:K9X803 4.1 55.3 1.0
N5 D:K9X803 4.2 46.7 1.0
CG1 D:VAL678 4.2 62.0 1.0
O D:HOH903 4.2 48.2 1.0
C12 D:K9X803 4.3 53.0 1.0
CG D:PHE729 4.5 48.8 1.0
CZ D:PHE729 4.6 51.7 1.0
CD1 D:ILE692 4.6 62.4 1.0
O17 D:K9X803 4.7 58.7 1.0
N4 D:K9X803 4.8 59.0 1.0
O D:HOH908 4.8 42.5 1.0
CE1 D:TYR730 5.0 51.2 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: Tue Apr 4 17:26:41 2023

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