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Chlorine in PDB 5sj2: Crystal Structure of Human Phosphodiesterase 10 in Complex with 2,3- Dichloro-N-(2-Phenyl-[1,2,4]Triazolo[1,5-A]Pyridin-7-Yl)Pyridine-4- Carboxamide

Enzymatic activity of Crystal Structure of Human Phosphodiesterase 10 in Complex with 2,3- Dichloro-N-(2-Phenyl-[1,2,4]Triazolo[1,5-A]Pyridin-7-Yl)Pyridine-4- Carboxamide

All present enzymatic activity of Crystal Structure of Human Phosphodiesterase 10 in Complex with 2,3- Dichloro-N-(2-Phenyl-[1,2,4]Triazolo[1,5-A]Pyridin-7-Yl)Pyridine-4- Carboxamide:
3.1.4.17;

Protein crystallography data

The structure of Crystal Structure of Human Phosphodiesterase 10 in Complex with 2,3- Dichloro-N-(2-Phenyl-[1,2,4]Triazolo[1,5-A]Pyridin-7-Yl)Pyridine-4- Carboxamide, PDB code: 5sj2 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) 43.77 / 1.99
Space group H 3
Cell size a, b, c (Å), α, β, γ (°) 135.7, 135.7, 235.82, 90, 90, 120
R / Rfree (%) 17.6 / 21.8

Other elements in 5sj2:

The structure of Crystal Structure of Human Phosphodiesterase 10 in Complex with 2,3- Dichloro-N-(2-Phenyl-[1,2,4]Triazolo[1,5-A]Pyridin-7-Yl)Pyridine-4- Carboxamide 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 2,3- Dichloro-N-(2-Phenyl-[1,2,4]Triazolo[1,5-A]Pyridin-7-Yl)Pyridine-4- Carboxamide (pdb code 5sj2). 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 2,3- Dichloro-N-(2-Phenyl-[1,2,4]Triazolo[1,5-A]Pyridin-7-Yl)Pyridine-4- Carboxamide, PDB code: 5sj2:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Chlorine binding site 1 out of 8 in 5sj2

Go back to Chlorine Binding Sites List in 5sj2
Chlorine binding site 1 out of 8 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 2,3- Dichloro-N-(2-Phenyl-[1,2,4]Triazolo[1,5-A]Pyridin-7-Yl)Pyridine-4- Carboxamide


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 2,3- Dichloro-N-(2-Phenyl-[1,2,4]Triazolo[1,5-A]Pyridin-7-Yl)Pyridine-4- Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl803

b:53.6
occ:1.00
 CL7 A:JWR803 0.0 53.6 1.0
C3 A:JWR803 1.8 44.2 1.0
C2 A:JWR803 2.7 39.2 1.0
N4 A:JWR803 2.8 42.0 1.0
CL8 A:JWR803 3.1 49.3 1.0
O A:HOH964 3.5 31.8 1.0
O A:LEU675 3.5 27.1 1.0
CB A:SER677 3.7 34.0 0.5
OG A:SER677 3.8 38.7 0.5
CA A:LEU675 3.8 28.7 1.0
C A:LEU675 3.9 28.4 1.0
OH A:TYR524 3.9 38.2 1.0
CD1 A:ILE692 4.0 37.3 1.0
O A:HOH960 4.0 35.7 1.0
C1 A:JWR803 4.0 45.2 1.0
C5 A:JWR803 4.1 49.5 1.0
CG1 A:VAL678 4.1 31.9 1.0
CD2 A:LEU675 4.2 31.7 1.0
CB A:SER677 4.2 28.4 0.5
CB A:LEU675 4.4 33.5 1.0
O A:ASP674 4.4 29.3 1.0
N A:SER677 4.5 30.1 1.0
C6 A:JWR803 4.5 44.9 1.0
CA A:SER677 4.6 32.3 0.5
N A:VAL678 4.6 30.4 1.0
CA A:SER677 4.8 29.2 0.5
CZ A:TYR524 4.8 34.6 1.0
CE2 A:PHE729 4.9 36.2 1.0
CG A:LEU675 4.9 31.7 1.0
N A:CYS676 4.9 26.3 1.0
OG A:SER677 4.9 23.5 0.5
N A:LEU675 5.0 29.7 1.0
CZ A:PHE729 5.0 37.0 1.0

Chlorine binding site 2 out of 8 in 5sj2

Go back to Chlorine Binding Sites List in 5sj2
Chlorine binding site 2 out of 8 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 2,3- Dichloro-N-(2-Phenyl-[1,2,4]Triazolo[1,5-A]Pyridin-7-Yl)Pyridine-4- Carboxamide


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 2,3- Dichloro-N-(2-Phenyl-[1,2,4]Triazolo[1,5-A]Pyridin-7-Yl)Pyridine-4- Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl803

b:49.3
occ:1.00
 CL8 A:JWR803 0.0 49.3 1.0
C2 A:JWR803 1.8 39.2 1.0
C1 A:JWR803 2.7 45.2 1.0
C3 A:JWR803 2.8 44.2 1.0
O26 A:JWR803 2.9 47.2 1.0
C25 A:JWR803 3.0 42.2 1.0
CL7 A:JWR803 3.1 53.6 1.0
CE2 A:PHE729 3.6 36.2 1.0
CG1 A:VAL678 3.7 31.9 1.0
CD1 A:ILE692 3.7 37.3 1.0
CD2 A:PHE729 4.0 33.0 1.0
C6 A:JWR803 4.0 44.9 1.0
N4 A:JWR803 4.1 42.0 1.0
N9 A:JWR803 4.2 47.1 1.0
OE1 A:GLN726 4.2 35.3 1.0
CZ A:PHE729 4.2 37.0 1.0
O A:HOH925 4.2 27.1 1.0
NE2 A:GLN726 4.2 40.1 1.0
O A:HOH947 4.3 35.8 1.0
C5 A:JWR803 4.6 49.5 1.0
OG A:SER677 4.6 38.7 0.5
CD A:GLN726 4.7 35.5 1.0
CG A:PHE729 4.8 35.9 1.0

Chlorine binding site 3 out of 8 in 5sj2

Go back to Chlorine Binding Sites List in 5sj2
Chlorine binding site 3 out of 8 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 2,3- Dichloro-N-(2-Phenyl-[1,2,4]Triazolo[1,5-A]Pyridin-7-Yl)Pyridine-4- Carboxamide


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 2,3- Dichloro-N-(2-Phenyl-[1,2,4]Triazolo[1,5-A]Pyridin-7-Yl)Pyridine-4- Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl803

b:55.7
occ:1.00
 CL7 B:JWR803 0.0 55.7 1.0
C3 B:JWR803 1.8 57.5 1.0
N4 B:JWR803 2.7 49.2 1.0
C2 B:JWR803 2.7 56.2 1.0
O B:HOH907 3.2 34.0 1.0
CL8 B:JWR803 3.3 53.1 1.0
O B:LEU675 3.4 26.5 1.0
CB B:SER677 3.6 39.9 1.0
CA B:LEU675 3.8 25.4 1.0
OG B:SER677 3.8 53.9 1.0
OH B:TYR524 3.9 35.2 1.0
C B:LEU675 3.9 26.1 1.0
C1 B:JWR803 4.0 51.9 1.0
C5 B:JWR803 4.0 50.2 1.0
CG1 B:VAL678 4.0 35.4 1.0
CD1 B:ILE692 4.0 35.8 1.0
CD2 B:LEU675 4.0 33.2 1.0
O B:HOH975 4.1 38.5 1.0
CB B:LEU675 4.3 27.7 1.0
O B:ASP674 4.4 25.7 1.0
N B:SER677 4.4 33.8 1.0
CA B:SER677 4.5 35.6 1.0
C6 B:JWR803 4.5 56.0 1.0
N B:VAL678 4.5 36.6 1.0
CZ B:TYR524 4.8 35.0 1.0
CG B:LEU675 4.8 30.8 1.0
N B:CYS676 4.8 27.8 1.0
C B:SER677 4.9 38.4 1.0
N B:LEU675 5.0 24.7 1.0
CE2 B:PHE729 5.0 30.6 1.0

Chlorine binding site 4 out of 8 in 5sj2

Go back to Chlorine Binding Sites List in 5sj2
Chlorine binding site 4 out of 8 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 2,3- Dichloro-N-(2-Phenyl-[1,2,4]Triazolo[1,5-A]Pyridin-7-Yl)Pyridine-4- Carboxamide


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 2,3- Dichloro-N-(2-Phenyl-[1,2,4]Triazolo[1,5-A]Pyridin-7-Yl)Pyridine-4- Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl803

b:53.1
occ:1.00
 CL8 B:JWR803 0.0 53.1 1.0
C2 B:JWR803 1.8 56.2 1.0
C1 B:JWR803 2.7 51.9 1.0
O26 B:JWR803 2.7 50.5 1.0
C3 B:JWR803 2.9 57.5 1.0
C25 B:JWR803 2.9 47.5 1.0
CL7 B:JWR803 3.3 55.7 1.0
CG1 B:VAL678 3.6 35.4 1.0
CE2 B:PHE729 3.7 30.6 1.0
CD2 B:PHE729 3.9 34.5 1.0
CD1 B:ILE692 3.9 35.8 1.0
C6 B:JWR803 4.0 56.0 1.0
OE1 B:GLN726 4.1 41.9 1.0
NE2 B:GLN726 4.1 33.0 1.0
N4 B:JWR803 4.1 49.2 1.0
N9 B:JWR803 4.2 50.5 1.0
O B:HOH933 4.3 24.4 1.0
O B:HOH1001 4.4 34.8 1.0
CZ B:PHE729 4.5 34.4 1.0
CD B:GLN726 4.6 34.8 1.0
C5 B:JWR803 4.6 50.2 1.0
OG B:SER677 4.8 53.9 1.0
CG B:PHE729 4.8 32.5 1.0

Chlorine binding site 5 out of 8 in 5sj2

Go back to Chlorine Binding Sites List in 5sj2
Chlorine binding site 5 out of 8 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 2,3- Dichloro-N-(2-Phenyl-[1,2,4]Triazolo[1,5-A]Pyridin-7-Yl)Pyridine-4- Carboxamide


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 2,3- Dichloro-N-(2-Phenyl-[1,2,4]Triazolo[1,5-A]Pyridin-7-Yl)Pyridine-4- Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl803

b:60.7
occ:1.00
 CL7 C:JWR803 0.0 60.7 1.0
C3 C:JWR803 1.7 54.4 1.0
C2 C:JWR803 2.7 52.6 1.0
N4 C:JWR803 2.7 55.2 1.0
OG C:SER677 2.8 56.6 1.0
CL8 C:JWR803 3.2 60.9 1.0
O C:HOH975 3.2 39.6 1.0
O C:LEU675 3.7 28.3 1.0
OH C:TYR524 3.7 35.4 1.0
CD1 C:ILE692 3.9 38.1 1.0
CB C:SER677 3.9 42.8 1.0
C1 C:JWR803 3.9 60.8 1.0
CA C:LEU675 3.9 28.7 1.0
O C:HOH987 4.0 40.9 1.0
C C:LEU675 4.0 26.5 1.0
C5 C:JWR803 4.0 57.4 1.0
CG1 C:VAL678 4.1 36.2 1.0
CD2 C:LEU675 4.3 38.2 1.0
O C:ASP674 4.4 29.9 1.0
N C:SER677 4.4 32.7 1.0
C6 C:JWR803 4.5 59.0 1.0
CA C:SER677 4.6 38.8 1.0
CB C:LEU675 4.6 31.1 1.0
N C:VAL678 4.6 33.7 1.0
CZ C:TYR524 4.7 34.1 1.0
O C:HOH1038 4.9 44.5 1.0
C C:SER677 5.0 33.7 1.0
N C:CYS676 5.0 28.8 1.0

Chlorine binding site 6 out of 8 in 5sj2

Go back to Chlorine Binding Sites List in 5sj2
Chlorine binding site 6 out of 8 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 2,3- Dichloro-N-(2-Phenyl-[1,2,4]Triazolo[1,5-A]Pyridin-7-Yl)Pyridine-4- Carboxamide


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 2,3- Dichloro-N-(2-Phenyl-[1,2,4]Triazolo[1,5-A]Pyridin-7-Yl)Pyridine-4- Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl803

b:60.9
occ:1.00
 CL8 C:JWR803 0.0 60.9 1.0
C2 C:JWR803 1.8 52.6 1.0
O26 C:JWR803 2.7 50.5 1.0
C1 C:JWR803 2.7 60.8 1.0
C3 C:JWR803 2.8 54.4 1.0
C25 C:JWR803 3.0 59.0 1.0
CL7 C:JWR803 3.2 60.7 1.0
CG1 C:VAL678 3.7 36.2 1.0
CD1 C:ILE692 3.7 38.1 1.0
CE2 C:PHE729 3.9 34.5 1.0
O C:HOH1038 3.9 44.5 1.0
C6 C:JWR803 4.1 59.0 1.0
OE1 C:GLN726 4.1 45.2 1.0
N4 C:JWR803 4.1 55.2 1.0
CD2 C:PHE729 4.2 35.9 1.0
N9 C:JWR803 4.2 60.9 1.0
NE2 C:GLN726 4.3 54.0 1.0
OG C:SER677 4.3 56.6 1.0
O C:HOH934 4.4 35.5 1.0
CZ C:PHE729 4.6 31.4 1.0
CD C:GLN726 4.6 47.4 1.0
C5 C:JWR803 4.7 57.4 1.0
CG2 C:ILE692 5.0 38.7 1.0

Chlorine binding site 7 out of 8 in 5sj2

Go back to Chlorine Binding Sites List in 5sj2
Chlorine binding site 7 out of 8 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 2,3- Dichloro-N-(2-Phenyl-[1,2,4]Triazolo[1,5-A]Pyridin-7-Yl)Pyridine-4- Carboxamide


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 2,3- Dichloro-N-(2-Phenyl-[1,2,4]Triazolo[1,5-A]Pyridin-7-Yl)Pyridine-4- Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl803

b:63.8
occ:1.00
 CL7 D:JWR803 0.0 63.8 1.0
C3 D:JWR803 1.8 66.4 1.0
OG D:SER677 2.7 44.3 0.5
C2 D:JWR803 2.8 61.8 1.0
N4 D:JWR803 2.8 55.5 1.0
CL8 D:JWR803 3.2 60.7 1.0
O D:HOH930 3.4 46.4 1.0
O D:LEU675 3.6 36.5 1.0
CB D:SER677 3.8 38.7 0.5
OH D:TYR524 3.8 48.8 1.0
CA D:LEU675 3.9 37.1 1.0
C D:LEU675 3.9 36.1 1.0
CD1 D:ILE692 4.0 46.3 1.0
C1 D:JWR803 4.0 61.0 1.0
C5 D:JWR803 4.1 60.9 1.0
O D:HOH951 4.1 44.3 1.0
CG1 D:VAL678 4.2 47.6 1.0
CB D:SER677 4.3 35.3 0.5
CD2 D:LEU675 4.4 43.5 1.0
N D:SER677 4.4 34.4 1.0
N D:VAL678 4.5 38.9 1.0
CB D:LEU675 4.5 40.9 1.0
C6 D:JWR803 4.6 56.4 1.0
CA D:SER677 4.6 39.0 0.5
O D:ASP674 4.6 30.0 1.0
CA D:SER677 4.7 37.1 0.5
CZ D:TYR524 4.7 41.6 1.0
C D:SER677 4.9 36.9 1.0
N D:CYS676 4.9 35.3 1.0

Chlorine binding site 8 out of 8 in 5sj2

Go back to Chlorine Binding Sites List in 5sj2
Chlorine binding site 8 out of 8 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 2,3- Dichloro-N-(2-Phenyl-[1,2,4]Triazolo[1,5-A]Pyridin-7-Yl)Pyridine-4- Carboxamide


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 2,3- Dichloro-N-(2-Phenyl-[1,2,4]Triazolo[1,5-A]Pyridin-7-Yl)Pyridine-4- Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl803

b:60.7
occ:1.00
 CL8 D:JWR803 0.0 60.7 1.0
C2 D:JWR803 1.8 61.8 1.0
C1 D:JWR803 2.7 61.0 1.0
C3 D:JWR803 2.8 66.4 1.0
O26 D:JWR803 2.8 59.5 1.0
C25 D:JWR803 3.0 56.4 1.0
CL7 D:JWR803 3.2 63.8 1.0
CG1 D:VAL678 3.7 47.6 1.0
CE2 D:PHE729 3.7 43.4 1.0
CD1 D:ILE692 3.9 46.3 1.0
C6 D:JWR803 4.0 56.4 1.0
CD2 D:PHE729 4.1 42.2 1.0
N4 D:JWR803 4.1 55.5 1.0
O D:HOH985 4.1 38.0 1.0
OE1 D:GLN726 4.2 44.2 1.0
N9 D:JWR803 4.2 55.6 1.0
O D:HOH918 4.3 34.8 1.0
OG D:SER677 4.3 44.3 0.5
NE2 D:GLN726 4.3 42.3 1.0
CZ D:PHE729 4.4 43.7 1.0
C5 D:JWR803 4.6 60.9 1.0
CD D:GLN726 4.7 48.4 1.0
CG D:PHE729 5.0 42.7 1.0
CG2 D:ILE692 5.0 39.2 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: Fri Jul 26 16:55:04 2024

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