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Bromine in PDB 5sg3: Crystal Structure of Human Phosphodiesterase 10 in Complex with N- [(E)-(4-Bromo-3,5-Dimethoxyphenyl)Methylideneamino]-2-Ethoxy-2-(4- Morpholin-4-Ylphenyl)Acetamide

Enzymatic activity of Crystal Structure of Human Phosphodiesterase 10 in Complex with N- [(E)-(4-Bromo-3,5-Dimethoxyphenyl)Methylideneamino]-2-Ethoxy-2-(4- Morpholin-4-Ylphenyl)Acetamide

All present enzymatic activity of Crystal Structure of Human Phosphodiesterase 10 in Complex with N- [(E)-(4-Bromo-3,5-Dimethoxyphenyl)Methylideneamino]-2-Ethoxy-2-(4- Morpholin-4-Ylphenyl)Acetamide:
3.1.4.17;

Protein crystallography data

The structure of Crystal Structure of Human Phosphodiesterase 10 in Complex with N- [(E)-(4-Bromo-3,5-Dimethoxyphenyl)Methylideneamino]-2-Ethoxy-2-(4- Morpholin-4-Ylphenyl)Acetamide, PDB code: 5sg3 was solved by C.Joseph, J.Benz, A.Flohr, K.Groebke-Zbinden, M.G.Rudolph, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 43.68 / 1.98
Space group H 3
Cell size a, b, c (Å), α, β, γ (°) 135.445, 135.445, 235.303, 90, 90, 120
R / Rfree (%) 18.2 / 22.8

Other elements in 5sg3:

The structure of Crystal Structure of Human Phosphodiesterase 10 in Complex with N- [(E)-(4-Bromo-3,5-Dimethoxyphenyl)Methylideneamino]-2-Ethoxy-2-(4- Morpholin-4-Ylphenyl)Acetamide 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 N- [(E)-(4-Bromo-3,5-Dimethoxyphenyl)Methylideneamino]-2-Ethoxy-2-(4- Morpholin-4-Ylphenyl)Acetamide (pdb code 5sg3). 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 N- [(E)-(4-Bromo-3,5-Dimethoxyphenyl)Methylideneamino]-2-Ethoxy-2-(4- Morpholin-4-Ylphenyl)Acetamide, PDB code: 5sg3:
Jump to Bromine binding site number: 1; 2; 3; 4;

Bromine binding site 1 out of 4 in 5sg3

Go back to Bromine Binding Sites List in 5sg3
Bromine binding site 1 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with N- [(E)-(4-Bromo-3,5-Dimethoxyphenyl)Methylideneamino]-2-Ethoxy-2-(4- Morpholin-4-Ylphenyl)Acetamide


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 N- [(E)-(4-Bromo-3,5-Dimethoxyphenyl)Methylideneamino]-2-Ethoxy-2-(4- Morpholin-4-Ylphenyl)Acetamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br803

b:53.4
occ:1.00
 BR23 A:IVE803 0.0 53.4 1.0
C19 A:IVE803 2.0 29.9 1.0
C20 A:IVE803 2.9 28.7 1.0
C18 A:IVE803 3.0 24.8 1.0
O24 A:IVE803 3.0 29.9 1.0
O22 A:IVE803 3.1 31.7 1.0
OE1 A:GLN726 3.3 28.6 1.0
O A:HOH953 3.4 19.3 1.0
NE2 A:GLN726 3.6 34.4 1.0
O A:HOH1016 3.8 33.0 1.0
CD A:GLN726 3.8 29.5 1.0
CD1 A:ILE692 4.0 31.4 1.0
CG1 A:VAL678 4.0 28.2 1.0
C21 A:IVE803 4.2 28.3 1.0
C17 A:IVE803 4.3 28.9 1.0
C26 A:IVE803 4.4 32.4 1.0
CD2 A:PHE729 4.4 28.6 1.0
CE2 A:PHE729 4.5 29.7 1.0
C25 A:IVE803 4.5 30.5 1.0
C16 A:IVE803 4.7 29.6 1.0
CG A:PHE729 4.9 29.5 1.0
CG2 A:ILE692 4.9 32.0 1.0
CE1 A:TYR730 5.0 27.5 1.0

Bromine binding site 2 out of 4 in 5sg3

Go back to Bromine Binding Sites List in 5sg3
Bromine binding site 2 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with N- [(E)-(4-Bromo-3,5-Dimethoxyphenyl)Methylideneamino]-2-Ethoxy-2-(4- Morpholin-4-Ylphenyl)Acetamide


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 N- [(E)-(4-Bromo-3,5-Dimethoxyphenyl)Methylideneamino]-2-Ethoxy-2-(4- Morpholin-4-Ylphenyl)Acetamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br803

b:53.4
occ:1.00
 BR23 B:IVE803 0.0 53.4 1.0
C19 B:IVE803 2.0 35.7 1.0
C18 B:IVE803 2.9 32.9 1.0
C20 B:IVE803 2.9 32.4 1.0
O24 B:IVE803 3.0 29.8 1.0
O22 B:IVE803 3.0 32.7 1.0
OE1 B:GLN726 3.3 32.0 1.0
NE2 B:GLN726 3.5 32.1 1.0
O B:HOH919 3.6 20.8 1.0
CD B:GLN726 3.8 32.6 1.0
O B:HOH1039 3.8 38.5 1.0
CG1 B:VAL678 3.9 29.3 1.0
CD1 B:ILE692 4.0 29.0 1.0
C21 B:IVE803 4.2 30.8 1.0
C17 B:IVE803 4.3 30.1 1.0
CD2 B:PHE729 4.3 27.7 1.0
CE2 B:PHE729 4.4 26.6 1.0
C26 B:IVE803 4.4 35.6 1.0
C25 B:IVE803 4.5 37.5 1.0
C16 B:IVE803 4.7 29.2 1.0
CG2 B:ILE692 4.9 29.7 1.0
CE1 B:TYR730 4.9 26.3 1.0
CG B:PHE729 5.0 28.2 1.0

Bromine binding site 3 out of 4 in 5sg3

Go back to Bromine Binding Sites List in 5sg3
Bromine binding site 3 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with N- [(E)-(4-Bromo-3,5-Dimethoxyphenyl)Methylideneamino]-2-Ethoxy-2-(4- Morpholin-4-Ylphenyl)Acetamide


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 N- [(E)-(4-Bromo-3,5-Dimethoxyphenyl)Methylideneamino]-2-Ethoxy-2-(4- Morpholin-4-Ylphenyl)Acetamide within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Br803

b:55.6
occ:1.00
 BR23 C:IVE803 0.0 55.6 1.0
C19 C:IVE803 1.9 30.8 1.0
C18 C:IVE803 2.9 29.7 1.0
C20 C:IVE803 2.9 34.7 1.0
O24 C:IVE803 3.0 37.5 1.0
O22 C:IVE803 3.0 29.7 1.0
OE1 C:GLN726 3.3 38.3 1.0
NE2 C:GLN726 3.5 37.9 1.0
O C:HOH921 3.5 25.6 1.0
O C:HOH1043 3.7 43.0 1.0
CD C:GLN726 3.8 37.7 1.0
CG1 C:VAL678 3.9 29.5 1.0
CD1 C:ILE692 3.9 34.9 1.0
C17 C:IVE803 4.2 28.4 1.0
C21 C:IVE803 4.2 30.4 1.0
CD2 C:PHE729 4.3 31.9 1.0
C26 C:IVE803 4.4 40.8 1.0
C25 C:IVE803 4.4 30.6 1.0
CE2 C:PHE729 4.4 32.0 1.0
C16 C:IVE803 4.7 35.0 1.0
CG2 C:ILE692 4.8 32.9 1.0
CE1 C:TYR730 4.9 29.7 1.0
CG C:PHE729 5.0 33.1 1.0

Bromine binding site 4 out of 4 in 5sg3

Go back to Bromine Binding Sites List in 5sg3
Bromine binding site 4 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with N- [(E)-(4-Bromo-3,5-Dimethoxyphenyl)Methylideneamino]-2-Ethoxy-2-(4- Morpholin-4-Ylphenyl)Acetamide


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 N- [(E)-(4-Bromo-3,5-Dimethoxyphenyl)Methylideneamino]-2-Ethoxy-2-(4- Morpholin-4-Ylphenyl)Acetamide within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Br803

b:59.4
occ:1.00
 BR23 D:IVE803 0.0 59.4 1.0
C19 D:IVE803 1.9 44.6 1.0
C20 D:IVE803 2.9 35.4 1.0
C18 D:IVE803 3.0 36.6 1.0
O22 D:IVE803 3.1 39.3 1.0
O24 D:IVE803 3.1 38.5 1.0
OE1 D:GLN726 3.4 35.9 1.0
NE2 D:GLN726 3.5 39.6 1.0
O D:HOH950 3.6 27.6 1.0
O D:HOH996 3.8 35.8 1.0
CD D:GLN726 3.9 37.3 1.0
CD1 D:ILE692 3.9 39.1 1.0
CG1 D:VAL678 4.0 42.9 1.0
C21 D:IVE803 4.2 31.9 1.0
CD2 D:PHE729 4.3 31.5 1.0
C17 D:IVE803 4.3 33.2 1.0
CE2 D:PHE729 4.3 36.2 1.0
C25 D:IVE803 4.5 45.3 1.0
C26 D:IVE803 4.5 33.1 1.0
C16 D:IVE803 4.7 32.3 1.0
CG2 D:ILE692 4.7 35.3 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 Jul 7 09:07:01 2025

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