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Chlorine in PDB 5sji: Crystal Structure of Human Phosphodiesterase 10 in Complex with 4- Chloro-2-Methyl-N-(2-Phenyl-1H-Benzimidazol-5-Yl)Pyrazole-3- Carboxamide

Enzymatic activity of Crystal Structure of Human Phosphodiesterase 10 in Complex with 4- Chloro-2-Methyl-N-(2-Phenyl-1H-Benzimidazol-5-Yl)Pyrazole-3- Carboxamide

All present enzymatic activity of Crystal Structure of Human Phosphodiesterase 10 in Complex with 4- Chloro-2-Methyl-N-(2-Phenyl-1H-Benzimidazol-5-Yl)Pyrazole-3- Carboxamide:
3.1.4.17;

Protein crystallography data

The structure of Crystal Structure of Human Phosphodiesterase 10 in Complex with 4- Chloro-2-Methyl-N-(2-Phenyl-1H-Benzimidazol-5-Yl)Pyrazole-3- Carboxamide, PDB code: 5sji was solved by C.Joseph, J.Benz, A.Flohr, R.Canesso, M.G.Rudolph, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 41.56 / 1.98
Space group H 3
Cell size a, b, c (Å), α, β, γ (°) 135.42, 135.42, 235.47, 90, 90, 120
R / Rfree (%) 17.4 / 22.5

Other elements in 5sji:

The structure of Crystal Structure of Human Phosphodiesterase 10 in Complex with 4- Chloro-2-Methyl-N-(2-Phenyl-1H-Benzimidazol-5-Yl)Pyrazole-3- Carboxamide 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 4- Chloro-2-Methyl-N-(2-Phenyl-1H-Benzimidazol-5-Yl)Pyrazole-3- Carboxamide (pdb code 5sji). 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 4- Chloro-2-Methyl-N-(2-Phenyl-1H-Benzimidazol-5-Yl)Pyrazole-3- Carboxamide, PDB code: 5sji:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 5sji

Go back to Chlorine Binding Sites List in 5sji
Chlorine binding site 1 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 4- Chloro-2-Methyl-N-(2-Phenyl-1H-Benzimidazol-5-Yl)Pyrazole-3- 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 4- Chloro-2-Methyl-N-(2-Phenyl-1H-Benzimidazol-5-Yl)Pyrazole-3- Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl803

b:37.6
occ:1.00
 CL23 A:K3F803 0.0 37.6 1.0
C20 A:K3F803 1.8 31.2 1.0
C22 A:K3F803 2.8 31.4 1.0
C17 A:K3F803 2.8 29.7 1.0
N11 A:K3F803 3.2 29.7 1.0
C14 A:K3F803 3.4 29.3 1.0
N24 A:K3F803 3.8 34.9 1.0
N21 A:K3F803 3.9 32.1 1.0
CE1 A:PHE729 3.9 34.0 1.0
CZ A:PHE729 4.0 28.4 1.0
CZ A:PHE696 4.2 30.4 1.0
CD2 A:LEU635 4.3 36.7 1.0
C9 A:K3F803 4.3 30.0 1.0
O18 A:K3F803 4.5 31.1 1.0
CD2 A:LEU675 4.6 30.0 1.0
C8 A:K3F803 4.7 33.0 1.0
CD1 A:PHE729 4.8 31.2 1.0
CE2 A:PHE729 4.9 29.0 1.0
CE2 A:PHE696 4.9 30.2 1.0

Chlorine binding site 2 out of 4 in 5sji

Go back to Chlorine Binding Sites List in 5sji
Chlorine binding site 2 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 4- Chloro-2-Methyl-N-(2-Phenyl-1H-Benzimidazol-5-Yl)Pyrazole-3- 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 4- Chloro-2-Methyl-N-(2-Phenyl-1H-Benzimidazol-5-Yl)Pyrazole-3- Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl804

b:68.0
occ:1.00
 CL23 B:K3F804 0.0 68.0 1.0
C20 B:K3F804 1.7 34.2 1.0
C22 B:K3F804 2.8 32.7 1.0
C17 B:K3F804 2.8 35.1 1.0
O18 B:K3F804 2.8 33.8 1.0
C14 B:K3F804 3.1 32.8 1.0
CD1 B:ILE692 3.5 25.0 1.0
CG1 B:VAL678 3.8 31.2 1.0
N24 B:K3F804 3.8 40.2 1.0
O B:HOH1024 3.8 25.4 1.0
OG B:SER677 3.9 31.1 1.0
N21 B:K3F804 3.9 33.5 1.0
CE2 B:PHE729 4.0 23.4 1.0
O B:HOH971 4.1 21.4 1.0
OE1 B:GLN726 4.1 30.7 1.0
CD2 B:PHE729 4.3 27.5 1.0
N11 B:K3F804 4.3 32.1 1.0
NE2 B:GLN726 4.4 29.7 1.0
CD B:GLN726 4.7 28.4 1.0
CZ B:PHE729 4.8 26.1 1.0
CG1 B:ILE692 4.8 26.6 1.0

Chlorine binding site 3 out of 4 in 5sji

Go back to Chlorine Binding Sites List in 5sji
Chlorine binding site 3 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 4- Chloro-2-Methyl-N-(2-Phenyl-1H-Benzimidazol-5-Yl)Pyrazole-3- 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 4- Chloro-2-Methyl-N-(2-Phenyl-1H-Benzimidazol-5-Yl)Pyrazole-3- Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl803

b:44.9
occ:1.00
 CL23 C:K3F803 0.0 44.9 1.0
C20 C:K3F803 1.7 36.6 1.0
C17 C:K3F803 2.8 35.6 1.0
C22 C:K3F803 2.8 32.0 1.0
N11 C:K3F803 3.1 39.5 1.0
C14 C:K3F803 3.3 38.2 1.0
O C:HOH1105 3.7 34.5 1.0
CE1 C:PHE729 3.7 29.5 1.0
CZ C:PHE729 3.8 27.9 1.0
N24 C:K3F803 3.9 33.8 1.0
N21 C:K3F803 3.9 36.2 1.0
CZ C:PHE696 4.2 29.5 1.0
C9 C:K3F803 4.2 44.8 1.0
O18 C:K3F803 4.5 35.6 1.0
CD1 C:PHE729 4.6 28.1 1.0
CD2 C:LEU635 4.6 40.5 1.0
C8 C:K3F803 4.6 42.2 1.0
CE2 C:PHE729 4.7 27.9 1.0
CD2 C:LEU675 4.7 28.9 1.0
CE2 C:PHE696 4.9 32.0 1.0

Chlorine binding site 4 out of 4 in 5sji

Go back to Chlorine Binding Sites List in 5sji
Chlorine binding site 4 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 4- Chloro-2-Methyl-N-(2-Phenyl-1H-Benzimidazol-5-Yl)Pyrazole-3- 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 4- Chloro-2-Methyl-N-(2-Phenyl-1H-Benzimidazol-5-Yl)Pyrazole-3- Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl803

b:46.0
occ:1.00
 CL23 D:K3F803 0.0 46.0 1.0
C20 D:K3F803 1.7 39.8 1.0
C17 D:K3F803 2.7 39.9 1.0
C22 D:K3F803 2.8 40.9 1.0
N11 D:K3F803 2.9 37.5 1.0
C14 D:K3F803 3.2 40.0 1.0
CZ D:PHE729 3.8 36.6 1.0
CE1 D:PHE729 3.8 37.6 1.0
N21 D:K3F803 3.8 38.5 1.0
O D:HOH1063 3.8 45.0 1.0
N24 D:K3F803 3.9 37.4 1.0
CZ D:PHE696 4.1 41.5 1.0
C9 D:K3F803 4.1 37.9 1.0
O18 D:K3F803 4.4 41.0 1.0
CE2 D:PHE729 4.5 38.5 1.0
CD1 D:PHE729 4.6 39.2 1.0
C8 D:K3F803 4.6 40.0 1.0
CD2 D:LEU635 4.6 35.0 1.0
CE2 D:PHE696 4.7 42.2 1.0
CD2 D:LEU675 4.7 35.8 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 16:55:47 2024

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