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Bromine in PDB 5shb: Crystal Structure of Human Phosphodiesterase 10 in Complex with 3-[2- (3-Bromophenyl)Pyrazol-3-Yl]-1-Pyridin-4-Ylpyridazin-4-One

Enzymatic activity of Crystal Structure of Human Phosphodiesterase 10 in Complex with 3-[2- (3-Bromophenyl)Pyrazol-3-Yl]-1-Pyridin-4-Ylpyridazin-4-One

All present enzymatic activity of Crystal Structure of Human Phosphodiesterase 10 in Complex with 3-[2- (3-Bromophenyl)Pyrazol-3-Yl]-1-Pyridin-4-Ylpyridazin-4-One:
3.1.4.17;

Protein crystallography data

The structure of Crystal Structure of Human Phosphodiesterase 10 in Complex with 3-[2- (3-Bromophenyl)Pyrazol-3-Yl]-1-Pyridin-4-Ylpyridazin-4-One, PDB code: 5shb was solved by C.Joseph, J.Benz, A.Flohr, M.Koerner, M.G.Rudolph, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 43.72 / 1.95
Space group H 3
Cell size a, b, c (Å), α, β, γ (°) 135.358, 135.358, 235.61, 90, 90, 120
R / Rfree (%) 18.1 / 21.5

Other elements in 5shb:

The structure of Crystal Structure of Human Phosphodiesterase 10 in Complex with 3-[2- (3-Bromophenyl)Pyrazol-3-Yl]-1-Pyridin-4-Ylpyridazin-4-One also contains other interesting chemical elements:

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

Bromine Binding Sites:

The binding sites of Bromine atom in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 3-[2- (3-Bromophenyl)Pyrazol-3-Yl]-1-Pyridin-4-Ylpyridazin-4-One (pdb code 5shb). 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 3-[2- (3-Bromophenyl)Pyrazol-3-Yl]-1-Pyridin-4-Ylpyridazin-4-One, PDB code: 5shb:
Jump to Bromine binding site number: 1; 2; 3; 4;

Bromine binding site 1 out of 4 in 5shb

Go back to Bromine Binding Sites List in 5shb
Bromine binding site 1 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 3-[2- (3-Bromophenyl)Pyrazol-3-Yl]-1-Pyridin-4-Ylpyridazin-4-One


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 3-[2- (3-Bromophenyl)Pyrazol-3-Yl]-1-Pyridin-4-Ylpyridazin-4-One within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br803

b:43.2
occ:1.00
 BR20 A:JCJ803 0.0 43.2 1.0
C17 A:JCJ803 1.9 33.7 1.0
C12 A:JCJ803 2.9 30.8 1.0
C25 A:JCJ803 2.9 33.2 1.0
O A:HOH1030 3.2 31.6 1.0
O A:HOH984 3.6 27.7 1.0
O A:HOH1008 3.8 23.3 1.0
O A:HOH940 3.9 19.7 1.0
O A:HOH928 3.9 23.7 1.0
OD2 A:ASP674 3.9 26.4 1.0
O A:HOH1041 3.9 23.0 1.0
O A:THR633 4.1 24.9 1.0
C9 A:JCJ803 4.2 31.4 1.0
C24 A:JCJ803 4.2 31.4 1.0
CB A:LEU635 4.3 30.9 1.0
O A:HOH974 4.4 28.7 1.0
CG A:ASP674 4.5 23.9 1.0
C21 A:JCJ803 4.7 31.6 1.0
CD2 A:LEU635 4.7 34.0 1.0
MG A:MG802 4.8 23.3 1.0
CD2 A:LEU675 4.8 25.9 1.0
CD1 A:LEU635 4.9 32.3 1.0
OD1 A:ASP674 4.9 23.9 1.0
CG A:LEU635 4.9 31.9 1.0
N A:LEU635 5.0 27.4 1.0

Bromine binding site 2 out of 4 in 5shb

Go back to Bromine Binding Sites List in 5shb
Bromine binding site 2 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 3-[2- (3-Bromophenyl)Pyrazol-3-Yl]-1-Pyridin-4-Ylpyridazin-4-One


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 3-[2- (3-Bromophenyl)Pyrazol-3-Yl]-1-Pyridin-4-Ylpyridazin-4-One within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br803

b:42.8
occ:1.00
 BR20 B:JCJ803 0.0 42.8 1.0
C17 B:JCJ803 1.9 35.7 1.0
C12 B:JCJ803 2.8 32.5 1.0
C25 B:JCJ803 2.9 32.3 1.0
O B:HOH1042 3.2 28.8 1.0
O B:HOH1001 3.7 24.4 1.0
O B:HOH1033 3.8 21.8 1.0
O B:HOH1022 3.8 23.2 1.0
OD2 B:ASP674 3.9 22.0 1.0
O B:HOH909 3.9 19.4 1.0
O B:HOH951 4.0 20.7 1.0
O B:THR633 4.1 23.3 1.0
C9 B:JCJ803 4.2 31.1 1.0
C24 B:JCJ803 4.2 32.6 1.0
CB B:LEU635 4.4 26.5 1.0
O B:HOH984 4.5 26.1 1.0
CG B:ASP674 4.5 22.2 1.0
C21 B:JCJ803 4.7 32.0 1.0
MG B:MG802 4.8 19.7 1.0
CD2 B:LEU635 4.8 29.3 1.0
CD2 B:LEU675 4.9 24.4 1.0
OD1 B:ASP674 4.9 20.9 1.0
N B:LEU635 4.9 23.0 1.0
CG B:LEU635 5.0 28.5 1.0
C23 B:JCJ803 5.0 35.2 1.0

Bromine binding site 3 out of 4 in 5shb

Go back to Bromine Binding Sites List in 5shb
Bromine binding site 3 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 3-[2- (3-Bromophenyl)Pyrazol-3-Yl]-1-Pyridin-4-Ylpyridazin-4-One


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 3-[2- (3-Bromophenyl)Pyrazol-3-Yl]-1-Pyridin-4-Ylpyridazin-4-One within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Br803

b:44.5
occ:1.00
 BR20 C:JCJ803 0.0 44.5 1.0
C17 C:JCJ803 1.9 36.6 1.0
C12 C:JCJ803 2.8 34.5 1.0
C25 C:JCJ803 2.9 34.8 1.0
O C:HOH1044 3.3 36.0 1.0
O C:HOH989 3.4 25.5 1.0
O C:HOH1034 3.8 26.3 1.0
OD2 C:ASP674 3.8 25.4 1.0
O C:HOH906 3.9 17.8 1.0
O C:HOH1049 3.9 25.2 1.0
O C:HOH936 4.0 21.5 1.0
O C:THR633 4.1 24.4 1.0
C9 C:JCJ803 4.2 32.2 1.0
C24 C:JCJ803 4.2 33.2 1.0
CB C:LEU635 4.4 29.4 1.0
CG C:ASP674 4.5 23.4 1.0
O C:HOH952 4.5 29.7 1.0
C21 C:JCJ803 4.7 32.6 1.0
CD2 C:LEU675 4.7 30.0 1.0
CD2 C:LEU635 4.8 33.6 1.0
MG C:MG802 4.8 23.9 1.0
CD1 C:LEU635 4.9 29.8 1.0
OD1 C:ASP674 4.9 20.8 1.0
CG C:LEU635 4.9 31.4 1.0
N C:LEU635 5.0 25.7 1.0

Bromine binding site 4 out of 4 in 5shb

Go back to Bromine Binding Sites List in 5shb
Bromine binding site 4 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 3-[2- (3-Bromophenyl)Pyrazol-3-Yl]-1-Pyridin-4-Ylpyridazin-4-One


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 3-[2- (3-Bromophenyl)Pyrazol-3-Yl]-1-Pyridin-4-Ylpyridazin-4-One within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Br803

b:47.7
occ:1.00
 BR20 D:JCJ803 0.0 47.7 1.0
C17 D:JCJ803 1.9 39.0 1.0
C12 D:JCJ803 2.8 36.7 1.0
C25 D:JCJ803 2.9 37.9 1.0
O D:HOH1013 2.9 39.4 1.0
O D:HOH953 3.6 31.0 1.0
O D:HOH1002 3.8 28.9 1.0
O D:HOH980 3.9 27.6 1.0
OD2 D:ASP674 3.9 27.2 1.0
O D:HOH908 3.9 23.2 1.0
O D:HOH913 4.1 28.9 1.0
O D:THR633 4.1 31.4 1.0
C9 D:JCJ803 4.2 36.4 1.0
C24 D:JCJ803 4.2 36.6 1.0
CB D:LEU635 4.4 35.1 1.0
O D:HOH955 4.5 35.3 1.0
CG D:ASP674 4.6 26.9 1.0
C21 D:JCJ803 4.7 34.8 1.0
CD2 D:LEU675 4.7 33.8 1.0
CD2 D:LEU635 4.8 35.7 1.0
MG D:MG802 4.8 29.7 1.0
C23 D:JCJ803 4.8 44.8 1.0
C19 D:JCJ803 4.9 42.0 1.0
CG D:LEU635 4.9 35.2 1.0
OD1 D:ASP674 5.0 23.4 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: Thu Jul 11 00:54:58 2024

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