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Chlorine in PDB 5siu: Crystal Structure of Human Phosphodiesterase 10 in Complex with 3-[2- (6,8-Dichloro-5-Methyl-[1,2,4]Triazolo[1,5-A]Pyridin-2-Yl)Ethyl]-1H- Quinoxalin-2-One

Enzymatic activity of Crystal Structure of Human Phosphodiesterase 10 in Complex with 3-[2- (6,8-Dichloro-5-Methyl-[1,2,4]Triazolo[1,5-A]Pyridin-2-Yl)Ethyl]-1H- Quinoxalin-2-One

All present enzymatic activity of Crystal Structure of Human Phosphodiesterase 10 in Complex with 3-[2- (6,8-Dichloro-5-Methyl-[1,2,4]Triazolo[1,5-A]Pyridin-2-Yl)Ethyl]-1H- Quinoxalin-2-One:
3.1.4.17;

Protein crystallography data

The structure of Crystal Structure of Human Phosphodiesterase 10 in Complex with 3-[2- (6,8-Dichloro-5-Methyl-[1,2,4]Triazolo[1,5-A]Pyridin-2-Yl)Ethyl]-1H- Quinoxalin-2-One, PDB code: 5siu was solved by C.Joseph, J.Benz, A.Flohr, C.Lerner, M.G.Rudolph, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 43.67 / 2.01
Space group H 3
Cell size a, b, c (Å), α, β, γ (°) 135.136, 135.136, 235.371, 90, 90, 120
R / Rfree (%) 17 / 21.2

Other elements in 5siu:

The structure of Crystal Structure of Human Phosphodiesterase 10 in Complex with 3-[2- (6,8-Dichloro-5-Methyl-[1,2,4]Triazolo[1,5-A]Pyridin-2-Yl)Ethyl]-1H- Quinoxalin-2-One 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 3-[2- (6,8-Dichloro-5-Methyl-[1,2,4]Triazolo[1,5-A]Pyridin-2-Yl)Ethyl]-1H- Quinoxalin-2-One (pdb code 5siu). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 8 binding sites of Chlorine where determined in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 3-[2- (6,8-Dichloro-5-Methyl-[1,2,4]Triazolo[1,5-A]Pyridin-2-Yl)Ethyl]-1H- Quinoxalin-2-One, PDB code: 5siu:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Chlorine binding site 1 out of 8 in 5siu

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Chlorine binding site 1 out of 8 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 3-[2- (6,8-Dichloro-5-Methyl-[1,2,4]Triazolo[1,5-A]Pyridin-2-Yl)Ethyl]-1H- Quinoxalin-2-One


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 3-[2- (6,8-Dichloro-5-Methyl-[1,2,4]Triazolo[1,5-A]Pyridin-2-Yl)Ethyl]-1H- Quinoxalin-2-One within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl803

b:36.1
occ:1.00
 CL24 A:JT9803 0.0 36.1 1.0
C2 A:JT9803 1.7 29.2 1.0
C1 A:JT9803 2.6 33.7 1.0
C3 A:JT9803 2.7 30.2 1.0
OG A:SER677 3.0 24.1 0.3
C23 A:JT9803 3.1 32.0 1.0
O A:LEU675 3.5 28.2 1.0
O A:HOH947 3.5 33.5 1.0
CG1 A:VAL678 3.8 29.4 1.0
CA A:LEU675 3.8 27.3 1.0
C4 A:JT9803 3.9 36.3 1.0
N6 A:JT9803 3.9 32.2 1.0
C A:LEU675 4.0 26.4 1.0
OH A:TYR524 4.0 38.4 1.0
CD2 A:LEU675 4.0 31.6 1.0
CB A:SER677 4.0 32.8 0.7
CD1 A:ILE692 4.1 33.9 1.0
CB A:SER677 4.3 27.1 0.3
O A:HOH945 4.3 29.8 1.0
OG A:SER677 4.3 36.1 0.7
CB A:LEU675 4.3 30.8 1.0
C5 A:JT9803 4.4 32.5 1.0
CE2 A:PHE729 4.4 30.0 1.0
O A:ASP674 4.6 27.7 1.0
CZ A:PHE729 4.7 30.9 1.0
N A:SER677 4.7 28.0 1.0
N A:VAL678 4.7 29.3 1.0
CG A:LEU675 4.8 31.7 1.0
CA A:SER677 4.9 30.0 0.7
CA A:SER677 4.9 27.7 0.3
O A:HOH906 5.0 28.8 1.0
CZ A:TYR524 5.0 35.0 1.0

Chlorine binding site 2 out of 8 in 5siu

Go back to Chlorine Binding Sites List in 5siu
Chlorine binding site 2 out of 8 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 3-[2- (6,8-Dichloro-5-Methyl-[1,2,4]Triazolo[1,5-A]Pyridin-2-Yl)Ethyl]-1H- Quinoxalin-2-One


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 3-[2- (6,8-Dichloro-5-Methyl-[1,2,4]Triazolo[1,5-A]Pyridin-2-Yl)Ethyl]-1H- Quinoxalin-2-One within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl803

b:57.6
occ:1.00
 CL25 A:JT9803 0.0 57.6 1.0
C4 A:JT9803 1.7 36.3 1.0
C1 A:JT9803 2.7 33.7 1.0
C5 A:JT9803 2.7 32.5 1.0
O A:HOH1007 3.1 41.2 1.0
N9 A:JT9803 3.2 34.3 1.0
O A:HOH986 3.4 42.9 1.0
CD2 A:LEU635 3.9 40.8 1.0
C2 A:JT9803 3.9 29.2 1.0
N6 A:JT9803 3.9 32.2 1.0
CE1 A:PHE729 4.2 32.7 1.0
CZ A:PHE729 4.2 30.9 1.0
CZ A:PHE696 4.3 37.2 1.0
C3 A:JT9803 4.5 30.2 1.0
C8 A:JT9803 4.5 33.4 1.0
O A:HOH945 4.6 29.8 1.0
CD2 A:LEU675 4.7 31.6 1.0
CE2 A:PHE696 4.9 39.1 1.0
N7 A:JT9803 4.9 32.7 1.0

Chlorine binding site 3 out of 8 in 5siu

Go back to Chlorine Binding Sites List in 5siu
Chlorine binding site 3 out of 8 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 3-[2- (6,8-Dichloro-5-Methyl-[1,2,4]Triazolo[1,5-A]Pyridin-2-Yl)Ethyl]-1H- Quinoxalin-2-One


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 3-[2- (6,8-Dichloro-5-Methyl-[1,2,4]Triazolo[1,5-A]Pyridin-2-Yl)Ethyl]-1H- Quinoxalin-2-One within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl803

b:36.8
occ:1.00
 CL24 B:JT9803 0.0 36.8 1.0
C2 B:JT9803 1.7 33.1 1.0
C1 B:JT9803 2.6 34.0 1.0
C3 B:JT9803 2.7 33.9 1.0
OG B:SER677 3.0 25.9 0.3
C23 B:JT9803 3.2 32.7 1.0
O B:HOH935 3.6 39.2 1.0
O B:LEU675 3.6 25.8 1.0
CA B:LEU675 3.8 26.7 1.0
C4 B:JT9803 3.8 37.4 1.0
CG1 B:VAL678 3.9 32.7 1.0
CD2 B:LEU675 3.9 29.7 1.0
N6 B:JT9803 4.0 30.1 1.0
CD1 B:ILE692 4.0 30.9 1.0
C B:LEU675 4.0 28.0 1.0
OH B:TYR524 4.1 34.6 1.0
CB B:SER677 4.1 30.7 0.7
CB B:SER677 4.2 28.2 0.3
CB B:LEU675 4.3 27.6 1.0
O B:HOH975 4.4 34.8 1.0
C5 B:JT9803 4.4 33.1 1.0
CE2 B:PHE729 4.5 29.9 1.0
OG B:SER677 4.5 34.2 0.7
O B:ASP674 4.6 24.9 1.0
CZ B:PHE729 4.7 28.4 1.0
N B:SER677 4.7 30.1 1.0
N B:VAL678 4.7 31.9 1.0
CG B:LEU675 4.8 29.1 1.0
CA B:SER677 4.9 31.0 0.7
CA B:SER677 4.9 29.8 0.3
CZ B:TYR524 5.0 37.8 1.0

Chlorine binding site 4 out of 8 in 5siu

Go back to Chlorine Binding Sites List in 5siu
Chlorine binding site 4 out of 8 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 3-[2- (6,8-Dichloro-5-Methyl-[1,2,4]Triazolo[1,5-A]Pyridin-2-Yl)Ethyl]-1H- Quinoxalin-2-One


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 3-[2- (6,8-Dichloro-5-Methyl-[1,2,4]Triazolo[1,5-A]Pyridin-2-Yl)Ethyl]-1H- Quinoxalin-2-One within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl803

b:57.7
occ:1.00
 CL25 B:JT9803 0.0 57.7 1.0
C4 B:JT9803 1.7 37.4 1.0
C1 B:JT9803 2.6 34.0 1.0
C5 B:JT9803 2.7 33.1 1.0
N9 B:JT9803 3.2 35.2 1.0
O B:HOH1031 3.3 36.3 1.0
C2 B:JT9803 3.9 33.1 1.0
CD2 B:LEU635 4.0 39.5 1.0
N6 B:JT9803 4.0 30.1 1.0
CZ B:PHE696 4.2 33.2 1.0
CE1 B:PHE729 4.2 28.1 1.0
CZ B:PHE729 4.4 28.4 1.0
C3 B:JT9803 4.5 33.9 1.0
C8 B:JT9803 4.5 36.5 1.0
CD2 B:LEU675 4.6 29.7 1.0
O B:HOH975 4.8 34.8 1.0
CE2 B:PHE696 5.0 32.8 1.0
N7 B:JT9803 5.0 36.5 1.0
O B:HOH1029 5.0 59.5 1.0

Chlorine binding site 5 out of 8 in 5siu

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Chlorine binding site 5 out of 8 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 3-[2- (6,8-Dichloro-5-Methyl-[1,2,4]Triazolo[1,5-A]Pyridin-2-Yl)Ethyl]-1H- Quinoxalin-2-One


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Crystal Structure of Human Phosphodiesterase 10 in Complex with 3-[2- (6,8-Dichloro-5-Methyl-[1,2,4]Triazolo[1,5-A]Pyridin-2-Yl)Ethyl]-1H- Quinoxalin-2-One within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl803

b:40.9
occ:1.00
 CL24 C:JT9803 0.0 40.9 1.0
C2 C:JT9803 1.7 31.7 1.0
C1 C:JT9803 2.6 34.4 1.0
C3 C:JT9803 2.7 32.8 1.0
OG C:SER677 3.2 47.8 1.0
C23 C:JT9803 3.2 33.3 1.0
O C:HOH947 3.5 37.9 1.0
O C:LEU675 3.6 25.9 1.0
C4 C:JT9803 3.8 40.3 1.0
CA C:LEU675 3.9 27.5 1.0
N6 C:JT9803 3.9 33.8 1.0
OH C:TYR524 3.9 36.8 1.0
CG1 C:VAL678 3.9 35.0 1.0
C C:LEU675 4.0 25.1 1.0
CD2 C:LEU675 4.1 37.2 1.0
CD1 C:ILE692 4.1 34.6 1.0
CB C:SER677 4.2 41.0 1.0
O C:HOH968 4.2 34.7 1.0
C5 C:JT9803 4.4 37.8 1.0
CB C:LEU675 4.4 31.1 1.0
CE2 C:PHE729 4.6 32.7 1.0
O C:ASP674 4.6 29.3 1.0
N C:SER677 4.7 32.2 1.0
N C:VAL678 4.7 33.5 1.0
CZ C:PHE729 4.8 32.6 1.0
CA C:SER677 4.8 38.7 1.0
CZ C:TYR524 4.9 35.4 1.0
CG C:LEU675 4.9 33.0 1.0

Chlorine binding site 6 out of 8 in 5siu

Go back to Chlorine Binding Sites List in 5siu
Chlorine binding site 6 out of 8 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 3-[2- (6,8-Dichloro-5-Methyl-[1,2,4]Triazolo[1,5-A]Pyridin-2-Yl)Ethyl]-1H- Quinoxalin-2-One


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Crystal Structure of Human Phosphodiesterase 10 in Complex with 3-[2- (6,8-Dichloro-5-Methyl-[1,2,4]Triazolo[1,5-A]Pyridin-2-Yl)Ethyl]-1H- Quinoxalin-2-One within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl803

b:65.9
occ:1.00
 CL25 C:JT9803 0.0 65.9 1.0
C4 C:JT9803 1.7 40.3 1.0
C1 C:JT9803 2.6 34.4 1.0
C5 C:JT9803 2.7 37.8 1.0
N9 C:JT9803 3.3 35.0 1.0
O C:HOH1017 3.3 48.5 1.0
C2 C:JT9803 3.9 31.7 1.0
CD2 C:LEU635 3.9 47.7 1.0
N6 C:JT9803 4.0 33.8 1.0
CE1 C:PHE729 4.2 32.3 1.0
CZ C:PHE729 4.2 32.6 1.0
CZ C:PHE696 4.4 38.8 1.0
C3 C:JT9803 4.5 32.8 1.0
CD2 C:LEU675 4.5 37.2 1.0
C8 C:JT9803 4.6 36.9 1.0
O C:HOH968 4.7 34.7 1.0
O C:HOH1009 4.8 47.8 1.0
N7 C:JT9803 5.0 33.9 1.0

Chlorine binding site 7 out of 8 in 5siu

Go back to Chlorine Binding Sites List in 5siu
Chlorine binding site 7 out of 8 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 3-[2- (6,8-Dichloro-5-Methyl-[1,2,4]Triazolo[1,5-A]Pyridin-2-Yl)Ethyl]-1H- Quinoxalin-2-One


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Crystal Structure of Human Phosphodiesterase 10 in Complex with 3-[2- (6,8-Dichloro-5-Methyl-[1,2,4]Triazolo[1,5-A]Pyridin-2-Yl)Ethyl]-1H- Quinoxalin-2-One within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl803

b:43.8
occ:1.00
 CL24 D:JT9803 0.0 43.8 1.0
C2 D:JT9803 1.7 37.6 1.0
C1 D:JT9803 2.6 35.9 1.0
C3 D:JT9803 2.7 37.8 1.0
C23 D:JT9803 3.2 40.7 1.0
OG D:SER677 3.2 46.8 1.0
O D:HOH934 3.3 42.0 1.0
O D:LEU675 3.6 34.9 1.0
C4 D:JT9803 3.9 42.3 1.0
CA D:LEU675 3.9 38.3 1.0
CG1 D:VAL678 3.9 42.3 1.0
C D:LEU675 4.0 34.4 1.0
CD1 D:ILE692 4.0 39.7 1.0
N6 D:JT9803 4.0 39.7 1.0
CD2 D:LEU675 4.1 44.7 1.0
OH D:TYR524 4.1 51.9 1.0
CB D:LEU675 4.3 40.9 1.0
O D:HOH936 4.5 41.8 1.0
CB D:SER677 4.5 40.8 1.0
C5 D:JT9803 4.5 40.4 1.0
CE2 D:PHE729 4.5 37.8 1.0
N D:VAL678 4.6 37.5 1.0
CZ D:PHE729 4.7 33.9 1.0
N D:SER677 4.7 34.7 1.0
O D:ASP674 4.8 32.5 1.0
CG D:LEU675 4.9 40.5 1.0
O D:HOH940 4.9 36.2 1.0
CA D:SER677 5.0 37.8 1.0

Chlorine binding site 8 out of 8 in 5siu

Go back to Chlorine Binding Sites List in 5siu
Chlorine binding site 8 out of 8 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 3-[2- (6,8-Dichloro-5-Methyl-[1,2,4]Triazolo[1,5-A]Pyridin-2-Yl)Ethyl]-1H- Quinoxalin-2-One


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of Crystal Structure of Human Phosphodiesterase 10 in Complex with 3-[2- (6,8-Dichloro-5-Methyl-[1,2,4]Triazolo[1,5-A]Pyridin-2-Yl)Ethyl]-1H- Quinoxalin-2-One within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl803

b:68.8
occ:1.00
 CL25 D:JT9803 0.0 68.8 1.0
C4 D:JT9803 1.7 42.3 1.0
C1 D:JT9803 2.6 35.9 1.0
C5 D:JT9803 2.7 40.4 1.0
N9 D:JT9803 3.2 37.6 1.0
N6 D:JT9803 3.9 39.7 1.0
C2 D:JT9803 3.9 37.6 1.0
CE1 D:PHE729 4.0 37.2 1.0
CD2 D:LEU635 4.1 47.1 1.0
CZ D:PHE729 4.1 33.9 1.0
CZ D:PHE696 4.3 46.7 1.0
C3 D:JT9803 4.4 37.8 1.0
C8 D:JT9803 4.5 42.3 1.0
CD2 D:LEU675 4.5 44.7 1.0
O D:HOH936 4.9 41.8 1.0
N7 D:JT9803 4.9 41.8 1.0
CD1 D:PHE729 5.0 37.5 1.0
CE2 D:PHE696 5.0 49.8 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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