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Chlorine in PDB 5sj3: Crystal Structure of Human Phosphodiesterase 10 in Complex with [1-(4- Chlorophenyl)-3-Methylthieno[2,3-C]Pyrazol-5-Yl]-Piperidin-1- Ylmethanone

Enzymatic activity of Crystal Structure of Human Phosphodiesterase 10 in Complex with [1-(4- Chlorophenyl)-3-Methylthieno[2,3-C]Pyrazol-5-Yl]-Piperidin-1- Ylmethanone

All present enzymatic activity of Crystal Structure of Human Phosphodiesterase 10 in Complex with [1-(4- Chlorophenyl)-3-Methylthieno[2,3-C]Pyrazol-5-Yl]-Piperidin-1- Ylmethanone:
3.1.4.17;

Protein crystallography data

The structure of Crystal Structure of Human Phosphodiesterase 10 in Complex with [1-(4- Chlorophenyl)-3-Methylthieno[2,3-C]Pyrazol-5-Yl]-Piperidin-1- Ylmethanone, PDB code: 5sj3 was solved by C.Joseph, J.Benz, A.Flohr, M.Brunner, M.G.Rudolph, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 43.60 / 2.10
Space group H 3
Cell size a, b, c (Å), α, β, γ (°) 135.56, 135.56, 235.55, 90, 90, 120
R / Rfree (%) 17.2 / 23.4

Other elements in 5sj3:

The structure of Crystal Structure of Human Phosphodiesterase 10 in Complex with [1-(4- Chlorophenyl)-3-Methylthieno[2,3-C]Pyrazol-5-Yl]-Piperidin-1- Ylmethanone also contains other interesting chemical elements:

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

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Human Phosphodiesterase 10 in Complex with [1-(4- Chlorophenyl)-3-Methylthieno[2,3-C]Pyrazol-5-Yl]-Piperidin-1- Ylmethanone (pdb code 5sj3). 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 [1-(4- Chlorophenyl)-3-Methylthieno[2,3-C]Pyrazol-5-Yl]-Piperidin-1- Ylmethanone, PDB code: 5sj3:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 5sj3

Go back to Chlorine Binding Sites List in 5sj3
Chlorine binding site 1 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with [1-(4- Chlorophenyl)-3-Methylthieno[2,3-C]Pyrazol-5-Yl]-Piperidin-1- Ylmethanone


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 [1-(4- Chlorophenyl)-3-Methylthieno[2,3-C]Pyrazol-5-Yl]-Piperidin-1- Ylmethanone within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl805

b:53.4
occ:1.00
 CL18 A:JX0805 0.0 53.4 1.0
C15 A:JX0805 1.8 46.9 1.0
C17 A:JX0805 2.7 47.5 1.0
C16 A:JX0805 2.8 43.9 1.0
O A:LEU675 3.1 22.7 1.0
O A:HOH991 3.2 27.9 1.0
CB A:SER677 3.3 38.7 1.0
C A:LEU675 3.6 25.8 1.0
N A:SER677 3.7 25.2 1.0
CA A:LEU675 3.8 25.0 1.0
CG1 A:VAL678 3.8 32.8 1.0
OH A:TYR524 3.9 33.0 1.0
CA A:SER677 3.9 32.4 1.0
N A:VAL678 3.9 30.7 1.0
C13 A:JX0805 4.0 44.1 1.0
C14 A:JX0805 4.1 45.5 1.0
CD1 A:ILE692 4.1 37.6 1.0
OG A:SER677 4.2 45.2 1.0
C A:SER677 4.2 35.1 1.0
O A:HOH939 4.4 30.1 1.0
C11 A:JX0805 4.5 53.9 1.0
N A:CYS676 4.5 23.0 1.0
CB A:LEU675 4.5 29.8 1.0
CD2 A:LEU675 4.6 31.6 1.0
O A:ASP674 4.6 28.3 1.0
O A:HOH968 4.7 25.2 1.0
CB A:VAL678 4.8 31.7 1.0
C A:CYS676 4.8 26.9 1.0
CZ A:TYR524 4.9 32.2 1.0
CA A:VAL678 4.9 29.5 1.0

Chlorine binding site 2 out of 4 in 5sj3

Go back to Chlorine Binding Sites List in 5sj3
Chlorine binding site 2 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with [1-(4- Chlorophenyl)-3-Methylthieno[2,3-C]Pyrazol-5-Yl]-Piperidin-1- Ylmethanone


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 [1-(4- Chlorophenyl)-3-Methylthieno[2,3-C]Pyrazol-5-Yl]-Piperidin-1- Ylmethanone within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl804

b:52.8
occ:1.00
 CL18 B:JX0804 0.0 52.8 1.0
C15 B:JX0804 1.8 49.5 1.0
C17 B:JX0804 2.8 45.7 1.0
C16 B:JX0804 2.8 47.6 1.0
O B:HOH939 3.2 29.2 1.0
CB B:SER677 3.4 37.7 1.0
O B:LEU675 3.4 27.6 1.0
OH B:TYR524 3.6 33.4 1.0
CD1 B:ILE692 3.7 27.9 1.0
C B:LEU675 3.9 24.5 1.0
CA B:LEU675 3.9 24.3 1.0
CG1 B:VAL678 3.9 31.9 1.0
N B:SER677 4.0 31.6 1.0
C14 B:JX0804 4.1 50.2 1.0
CA B:SER677 4.1 36.5 1.0
C13 B:JX0804 4.1 41.9 1.0
N B:VAL678 4.2 33.5 1.0
OG B:SER677 4.3 49.8 1.0
O B:HOH936 4.4 26.0 1.0
O B:ASP674 4.5 23.8 1.0
C B:SER677 4.5 39.8 1.0
C11 B:JX0804 4.5 51.4 1.0
CD2 B:LEU675 4.5 27.5 1.0
CB B:LEU675 4.6 25.5 1.0
CZ B:TYR524 4.6 30.7 1.0
N B:CYS676 4.7 27.9 1.0
O B:HOH989 4.9 28.1 1.0

Chlorine binding site 3 out of 4 in 5sj3

Go back to Chlorine Binding Sites List in 5sj3
Chlorine binding site 3 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with [1-(4- Chlorophenyl)-3-Methylthieno[2,3-C]Pyrazol-5-Yl]-Piperidin-1- Ylmethanone


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 [1-(4- Chlorophenyl)-3-Methylthieno[2,3-C]Pyrazol-5-Yl]-Piperidin-1- Ylmethanone within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl803

b:55.8
occ:1.00
 CL18 C:JX0803 0.0 55.8 1.0
C15 C:JX0803 1.8 46.0 1.0
C17 C:JX0803 2.7 45.8 1.0
C16 C:JX0803 2.8 37.9 1.0
CB C:SER677 3.3 42.2 1.0
O C:HOH934 3.3 36.7 1.0
O C:LEU675 3.5 28.3 1.0
OH C:TYR524 3.8 32.8 1.0
CG1 C:VAL678 3.8 37.3 1.0
CD1 C:ILE692 3.9 36.3 1.0
C C:LEU675 4.0 25.6 1.0
C14 C:JX0803 4.0 46.4 1.0
C13 C:JX0803 4.0 40.4 1.0
CA C:SER677 4.1 36.7 1.0
N C:SER677 4.1 33.7 1.0
CA C:LEU675 4.1 25.3 1.0
N C:VAL678 4.1 35.6 1.0
OG C:SER677 4.2 52.5 1.0
C C:SER677 4.4 35.4 1.0
O C:HOH980 4.4 31.8 1.0
C11 C:JX0803 4.5 46.9 1.0
O C:ASP674 4.6 26.7 1.0
O C:HOH1000 4.6 39.0 1.0
CZ C:TYR524 4.6 31.7 1.0
CD2 C:LEU675 4.7 31.8 1.0
CB C:LEU675 4.8 27.0 1.0
N C:CYS676 4.9 29.9 1.0
CB C:VAL678 4.9 38.1 1.0

Chlorine binding site 4 out of 4 in 5sj3

Go back to Chlorine Binding Sites List in 5sj3
Chlorine binding site 4 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with [1-(4- Chlorophenyl)-3-Methylthieno[2,3-C]Pyrazol-5-Yl]-Piperidin-1- Ylmethanone


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 [1-(4- Chlorophenyl)-3-Methylthieno[2,3-C]Pyrazol-5-Yl]-Piperidin-1- Ylmethanone within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl803

b:59.9
occ:1.00
 CL18 D:JX0803 0.0 59.9 1.0
C15 D:JX0803 1.8 51.5 1.0
C17 D:JX0803 2.7 49.5 1.0
C16 D:JX0803 2.8 48.7 1.0
CB D:SER677 3.5 48.3 1.0
O D:LEU675 3.5 34.2 1.0
CD1 D:ILE692 3.6 40.4 1.0
OH D:TYR524 3.7 46.7 1.0
C D:LEU675 3.9 35.2 1.0
N D:SER677 4.0 36.7 1.0
C13 D:JX0803 4.0 48.1 1.0
CG1 D:VAL678 4.0 42.0 1.0
CA D:LEU675 4.1 35.2 1.0
CA D:SER677 4.1 43.8 1.0
C14 D:JX0803 4.1 55.0 1.0
N D:VAL678 4.1 40.2 1.0
C D:SER677 4.3 40.2 1.0
OG D:SER677 4.4 49.7 1.0
O D:HOH907 4.4 33.2 1.0
O D:HOH944 4.5 34.9 1.0
C11 D:JX0803 4.5 56.9 1.0
CZ D:TYR524 4.6 41.2 1.0
O D:ASP674 4.7 33.7 1.0
N D:CYS676 4.8 30.1 1.0
CB D:LEU675 4.8 41.7 1.0
CD2 D:LEU675 4.9 38.3 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: Fri Jul 26 16:55:04 2024

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