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Chlorine in PDB 5sjn: Crystal Structure of Human Phosphodiesterase 10 in Complex with 6,8- Dichloro-2-[2-(6,7-Dimethyl-1H-Benzimidazol-2-Yl)Ethyl]-5-Methyl-[1, 2,4]Triazolo[1,5-A]Pyridine

Enzymatic activity of Crystal Structure of Human Phosphodiesterase 10 in Complex with 6,8- Dichloro-2-[2-(6,7-Dimethyl-1H-Benzimidazol-2-Yl)Ethyl]-5-Methyl-[1, 2,4]Triazolo[1,5-A]Pyridine

All present enzymatic activity of Crystal Structure of Human Phosphodiesterase 10 in Complex with 6,8- Dichloro-2-[2-(6,7-Dimethyl-1H-Benzimidazol-2-Yl)Ethyl]-5-Methyl-[1, 2,4]Triazolo[1,5-A]Pyridine:
3.1.4.17;

Protein crystallography data

The structure of Crystal Structure of Human Phosphodiesterase 10 in Complex with 6,8- Dichloro-2-[2-(6,7-Dimethyl-1H-Benzimidazol-2-Yl)Ethyl]-5-Methyl-[1, 2,4]Triazolo[1,5-A]Pyridine, PDB code: 5sjn 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) 43.63 / 2.05
Space group H 3
Cell size a, b, c (Å), α, β, γ (°) 135.272, 135.272, 235.07, 90, 90, 120
R / Rfree (%) 18.3 / 22.7

Other elements in 5sjn:

The structure of Crystal Structure of Human Phosphodiesterase 10 in Complex with 6,8- Dichloro-2-[2-(6,7-Dimethyl-1H-Benzimidazol-2-Yl)Ethyl]-5-Methyl-[1, 2,4]Triazolo[1,5-A]Pyridine 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 6,8- Dichloro-2-[2-(6,7-Dimethyl-1H-Benzimidazol-2-Yl)Ethyl]-5-Methyl-[1, 2,4]Triazolo[1,5-A]Pyridine (pdb code 5sjn). 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 6,8- Dichloro-2-[2-(6,7-Dimethyl-1H-Benzimidazol-2-Yl)Ethyl]-5-Methyl-[1, 2,4]Triazolo[1,5-A]Pyridine, PDB code: 5sjn:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Chlorine binding site 1 out of 8 in 5sjn

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


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 6,8- Dichloro-2-[2-(6,7-Dimethyl-1H-Benzimidazol-2-Yl)Ethyl]-5-Methyl-[1, 2,4]Triazolo[1,5-A]Pyridine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl803

b:39.0
occ:1.00
 CL24 A:K7O803 0.0 39.0 1.0
C02 A:K7O803 1.7 32.2 1.0
C01 A:K7O803 2.6 38.0 1.0
C03 A:K7O803 2.8 34.3 1.0
C23 A:K7O803 3.2 31.6 1.0
O A:LEU675 3.5 31.2 1.0
O A:HOH934 3.5 37.0 1.0
OG A:SER677 3.7 39.0 1.0
CA A:LEU675 3.8 30.6 1.0
CG1 A:VAL678 3.9 32.7 1.0
C A:LEU675 4.0 29.5 1.0
C04 A:K7O803 4.0 43.0 1.0
CD2 A:LEU675 4.0 31.7 1.0
OH A:TYR524 4.0 41.2 1.0
CD1 A:ILE692 4.1 30.4 1.0
N06 A:K7O803 4.1 34.1 1.0
O A:HOH943 4.2 35.7 1.0
CB A:LEU675 4.3 31.0 1.0
CB A:SER677 4.4 30.5 1.0
CE2 A:PHE729 4.5 32.0 1.0
C05 A:K7O803 4.5 35.3 1.0
O A:ASP674 4.6 30.9 1.0
CZ A:PHE729 4.7 33.1 1.0
N A:VAL678 4.7 29.4 1.0
N A:SER677 4.7 28.5 1.0
CG A:LEU675 4.8 33.8 1.0
CA A:SER677 5.0 29.1 1.0
O A:HOH948 5.0 28.1 1.0
CZ A:TYR524 5.0 34.5 1.0

Chlorine binding site 2 out of 8 in 5sjn

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Chlorine binding site 2 out of 8 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 6,8- Dichloro-2-[2-(6,7-Dimethyl-1H-Benzimidazol-2-Yl)Ethyl]-5-Methyl-[1, 2,4]Triazolo[1,5-A]Pyridine


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 6,8- Dichloro-2-[2-(6,7-Dimethyl-1H-Benzimidazol-2-Yl)Ethyl]-5-Methyl-[1, 2,4]Triazolo[1,5-A]Pyridine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl803

b:80.0
occ:1.00
 CL25 A:K7O803 0.0 80.0 1.0
C04 A:K7O803 1.7 43.0 1.0
C01 A:K7O803 2.7 38.0 1.0
C05 A:K7O803 2.8 35.3 1.0
O A:HOH1000 3.0 42.0 1.0
N09 A:K7O803 3.3 36.1 1.0
C02 A:K7O803 4.0 32.2 1.0
CD2 A:LEU635 4.1 42.6 1.0
CZ A:PHE696 4.1 35.5 1.0
N06 A:K7O803 4.1 34.1 1.0
CE1 A:PHE729 4.2 34.3 1.0
CZ A:PHE729 4.3 33.1 1.0
O A:HOH943 4.6 35.7 1.0
C03 A:K7O803 4.6 34.3 1.0
C08 A:K7O803 4.7 32.7 1.0
CD2 A:LEU675 4.7 31.7 1.0
CE2 A:PHE696 4.8 37.6 1.0

Chlorine binding site 3 out of 8 in 5sjn

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Chlorine binding site 3 out of 8 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 6,8- Dichloro-2-[2-(6,7-Dimethyl-1H-Benzimidazol-2-Yl)Ethyl]-5-Methyl-[1, 2,4]Triazolo[1,5-A]Pyridine


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 6,8- Dichloro-2-[2-(6,7-Dimethyl-1H-Benzimidazol-2-Yl)Ethyl]-5-Methyl-[1, 2,4]Triazolo[1,5-A]Pyridine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl803

b:38.2
occ:1.00
 CL24 B:K7O803 0.0 38.2 1.0
C02 B:K7O803 1.7 33.1 1.0
C01 B:K7O803 2.6 39.1 1.0
C03 B:K7O803 2.8 32.9 1.0
C23 B:K7O803 3.3 28.1 1.0
O B:LEU675 3.5 31.9 1.0
O B:HOH930 3.6 33.8 1.0
CA B:LEU675 3.8 28.1 1.0
CG1 B:VAL678 3.8 28.9 0.5
CG1 B:VAL678 3.8 28.9 0.5
CD2 B:LEU675 3.9 30.1 1.0
C B:LEU675 3.9 26.8 1.0
CB B:SER677 3.9 32.8 0.5
CB B:SER677 3.9 33.1 0.5
C04 B:K7O803 3.9 38.8 1.0
OH B:TYR524 4.0 40.8 1.0
N06 B:K7O803 4.1 32.1 1.0
CD1 B:ILE692 4.1 28.6 1.0
OG B:SER677 4.2 38.7 0.5
CB B:LEU675 4.2 30.2 1.0
OG B:SER677 4.4 39.5 0.5
O B:HOH926 4.4 33.8 1.0
CE2 B:PHE729 4.5 28.8 1.0
C05 B:K7O803 4.5 34.4 1.0
O B:ASP674 4.6 26.7 1.0
N B:SER677 4.6 30.9 1.0
N B:VAL678 4.6 31.1 1.0
CG B:LEU675 4.7 31.2 1.0
CZ B:PHE729 4.7 26.7 1.0
CA B:SER677 4.8 32.4 0.5
CA B:SER677 4.8 32.5 0.5
CZ B:TYR524 5.0 37.5 1.0
N B:CYS676 5.0 27.7 1.0

Chlorine binding site 4 out of 8 in 5sjn

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Chlorine binding site 4 out of 8 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 6,8- Dichloro-2-[2-(6,7-Dimethyl-1H-Benzimidazol-2-Yl)Ethyl]-5-Methyl-[1, 2,4]Triazolo[1,5-A]Pyridine


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 6,8- Dichloro-2-[2-(6,7-Dimethyl-1H-Benzimidazol-2-Yl)Ethyl]-5-Methyl-[1, 2,4]Triazolo[1,5-A]Pyridine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl803

b:77.3
occ:1.00
 CL25 B:K7O803 0.0 77.3 1.0
C04 B:K7O803 1.7 38.8 1.0
C01 B:K7O803 2.7 39.1 1.0
C05 B:K7O803 2.8 34.4 1.0
O B:HOH1013 3.3 42.0 1.0
N09 B:K7O803 3.3 33.9 1.0
C02 B:K7O803 4.0 33.1 1.0
N06 B:K7O803 4.1 32.1 1.0
CZ B:PHE696 4.2 36.4 1.0
CE1 B:PHE729 4.3 27.7 1.0
CD2 B:LEU635 4.3 35.9 1.0
CZ B:PHE729 4.4 26.7 1.0
CD2 B:LEU675 4.6 30.1 1.0
C03 B:K7O803 4.7 32.9 1.0
C08 B:K7O803 4.7 36.0 1.0
O B:HOH926 4.8 33.8 1.0

Chlorine binding site 5 out of 8 in 5sjn

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Chlorine binding site 5 out of 8 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 6,8- Dichloro-2-[2-(6,7-Dimethyl-1H-Benzimidazol-2-Yl)Ethyl]-5-Methyl-[1, 2,4]Triazolo[1,5-A]Pyridine


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 6,8- Dichloro-2-[2-(6,7-Dimethyl-1H-Benzimidazol-2-Yl)Ethyl]-5-Methyl-[1, 2,4]Triazolo[1,5-A]Pyridine within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl803

b:40.2
occ:1.00
 CL24 C:K7O803 0.0 40.2 1.0
C02 C:K7O803 1.7 35.0 1.0
C01 C:K7O803 2.6 39.2 1.0
C03 C:K7O803 2.7 36.0 1.0
C23 C:K7O803 3.2 31.2 1.0
OG C:SER677 3.3 46.4 1.0
O C:HOH957 3.4 38.4 1.0
O C:LEU675 3.6 31.2 1.0
CG1 C:VAL678 3.8 33.3 1.0
CA C:LEU675 3.8 27.4 1.0
C04 C:K7O803 3.9 44.9 1.0
OH C:TYR524 4.0 36.4 1.0
CD2 C:LEU675 4.0 31.1 1.0
C C:LEU675 4.0 29.9 1.0
N06 C:K7O803 4.1 39.0 1.0
CD1 C:ILE692 4.1 33.3 1.0
O C:HOH983 4.2 30.9 1.0
CB C:LEU675 4.3 30.8 1.0
CB C:SER677 4.4 38.8 1.0
C05 C:K7O803 4.5 43.2 1.0
CE2 C:PHE729 4.5 31.7 1.0
O C:ASP674 4.6 26.7 1.0
N C:VAL678 4.7 32.3 1.0
CG C:LEU675 4.8 31.4 1.0
N C:SER677 4.8 32.7 1.0
CZ C:PHE729 4.8 31.9 1.0
CZ C:TYR524 4.9 35.5 1.0
CA C:SER677 5.0 36.3 1.0

Chlorine binding site 6 out of 8 in 5sjn

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


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 6,8- Dichloro-2-[2-(6,7-Dimethyl-1H-Benzimidazol-2-Yl)Ethyl]-5-Methyl-[1, 2,4]Triazolo[1,5-A]Pyridine within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl803

b:80.0
occ:1.00
 CL25 C:K7O803 0.0 80.0 1.0
C04 C:K7O803 1.7 44.9 1.0
C01 C:K7O803 2.7 39.2 1.0
C05 C:K7O803 2.9 43.2 1.0
O C:HOH1018 3.2 44.1 1.0
N09 C:K7O803 3.4 37.8 1.0
CD2 C:LEU635 3.7 50.0 1.0
C02 C:K7O803 4.0 35.0 1.0
N06 C:K7O803 4.2 39.0 1.0
CZ C:PHE729 4.3 31.9 1.0
CE1 C:PHE729 4.3 31.8 1.0
CZ C:PHE696 4.3 34.5 1.0
CD2 C:LEU675 4.5 31.1 1.0
C03 C:K7O803 4.7 36.0 1.0
C08 C:K7O803 4.8 39.7 1.0
O C:HOH1011 4.8 46.2 1.0
O C:HOH983 4.8 30.9 1.0

Chlorine binding site 7 out of 8 in 5sjn

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Chlorine binding site 7 out of 8 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 6,8- Dichloro-2-[2-(6,7-Dimethyl-1H-Benzimidazol-2-Yl)Ethyl]-5-Methyl-[1, 2,4]Triazolo[1,5-A]Pyridine


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 6,8- Dichloro-2-[2-(6,7-Dimethyl-1H-Benzimidazol-2-Yl)Ethyl]-5-Methyl-[1, 2,4]Triazolo[1,5-A]Pyridine within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl803

b:46.7
occ:1.00
 CL24 D:K7O803 0.0 46.7 1.0
C02 D:K7O803 1.7 41.1 1.0
C01 D:K7O803 2.7 42.1 1.0
C03 D:K7O803 2.8 39.2 1.0
C23 D:K7O803 3.2 39.1 1.0
O D:HOH917 3.4 44.5 1.0
OG D:SER677 3.5 52.8 1.0
O D:LEU675 3.5 38.1 1.0
CA D:LEU675 3.9 38.3 1.0
C D:LEU675 4.0 37.3 1.0
CG1 D:VAL678 4.0 37.7 1.0
C04 D:K7O803 4.0 44.8 1.0
OH D:TYR524 4.1 56.9 1.0
N06 D:K7O803 4.1 38.5 1.0
CD2 D:LEU675 4.1 38.7 1.0
CD1 D:ILE692 4.2 41.5 1.0
CB D:LEU675 4.3 35.6 1.0
O D:HOH918 4.3 43.2 1.0
CE2 D:PHE729 4.4 31.3 1.0
N D:VAL678 4.5 36.5 1.0
C05 D:K7O803 4.6 40.8 1.0
CB D:SER677 4.6 43.8 1.0
CZ D:PHE729 4.6 30.6 1.0
N D:SER677 4.7 36.8 1.0
O D:ASP674 4.7 36.9 1.0
CG D:LEU675 4.8 39.2 1.0
CA D:SER677 5.0 39.4 1.0

Chlorine binding site 8 out of 8 in 5sjn

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Chlorine binding site 8 out of 8 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 6,8- Dichloro-2-[2-(6,7-Dimethyl-1H-Benzimidazol-2-Yl)Ethyl]-5-Methyl-[1, 2,4]Triazolo[1,5-A]Pyridine


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 6,8- Dichloro-2-[2-(6,7-Dimethyl-1H-Benzimidazol-2-Yl)Ethyl]-5-Methyl-[1, 2,4]Triazolo[1,5-A]Pyridine within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl803

b:80.0
occ:1.00
 CL25 D:K7O803 0.0 80.0 1.0
C04 D:K7O803 1.7 44.8 1.0
C01 D:K7O803 2.7 42.1 1.0
C05 D:K7O803 2.8 40.8 1.0
N09 D:K7O803 3.3 36.4 1.0
CD2 D:LEU635 3.9 43.7 1.0
CE1 D:PHE729 4.0 33.5 1.0
C02 D:K7O803 4.0 41.1 1.0
N06 D:K7O803 4.1 38.5 1.0
CZ D:PHE729 4.2 30.6 1.0
CZ D:PHE696 4.3 45.1 1.0
C03 D:K7O803 4.6 39.2 1.0
C08 D:K7O803 4.6 39.8 1.0
CD2 D:LEU675 4.6 38.7 1.0
CE2 D:PHE696 4.9 49.5 1.0
O D:HOH918 5.0 43.2 1.0
N07 D:K7O803 5.0 39.4 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: Fri Jul 26 16:55:47 2024

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