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

Resolution Low / High (Å) 43.67 / 1.95
Space group H 3
Cell size a, b, c (Å), α, β, γ (°) 135.122, 135.122, 235.325, 90, 90, 120
R / Rfree (%) 17.3 / 20.7

Other elements in 5sjw:

The structure of Crystal Structure of Human Phosphodiesterase 10 in Complex with 4- Chloro-2-(2-Methylpropyl)-N-(2-Phenyl-1H-Benzimidazol-5-Yl)Pyrazole- 3-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 4- Chloro-2-(2-Methylpropyl)-N-(2-Phenyl-1H-Benzimidazol-5-Yl)Pyrazole- 3-Carboxamide (pdb code 5sjw). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 5 binding sites of Chlorine where determined in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 4- Chloro-2-(2-Methylpropyl)-N-(2-Phenyl-1H-Benzimidazol-5-Yl)Pyrazole- 3-Carboxamide, PDB code: 5sjw:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5;

Chlorine binding site 1 out of 5 in 5sjw

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

b:82.7
occ:1.00
 OE1 A:GLN542 3.8 44.2 1.0
O A:ARG496 3.9 46.2 1.0
NH2 A:ARG496 4.1 65.5 1.0
CZ A:ARG496 4.2 60.5 1.0
NH1 A:ARG496 4.4 65.2 1.0
O A:HOH1118 4.7 55.4 1.0
NE A:ARG496 4.8 58.4 1.0
C A:ARG496 4.9 43.9 1.0
CD A:GLN542 4.9 38.8 1.0
CB A:ARG496 5.0 42.7 1.0

Chlorine binding site 2 out of 5 in 5sjw

Go back to Chlorine Binding Sites List in 5sjw
Chlorine binding site 2 out of 5 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 4- Chloro-2-(2-Methylpropyl)-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-(2-Methylpropyl)-N-(2-Phenyl-1H-Benzimidazol-5-Yl)Pyrazole- 3-Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl805

b:42.3
occ:1.00
 CL25 A:K9O805 0.0 42.3 1.0
C22 A:K9O805 1.7 35.4 1.0
C20 A:K9O805 2.8 36.0 1.0
C23 A:K9O805 2.8 36.1 1.0
N2 A:K9O805 3.0 35.6 1.0
C1 A:K9O805 3.3 37.6 1.0
CE2 A:PHE729 3.6 32.0 1.0
CG1 A:VAL678 3.7 25.9 1.0
N21 A:K9O805 3.9 39.1 1.0
CD2 A:PHE729 3.9 31.3 1.0
N19 A:K9O805 3.9 39.6 1.0
CD1 A:ILE692 4.0 31.6 1.0
C4 A:K9O805 4.2 36.7 1.0
O A:HOH916 4.2 21.4 1.0
OG A:SER677 4.3 35.9 1.0
OE1 A:GLN726 4.3 30.0 1.0
O A:HOH982 4.3 30.6 1.0
CZ A:PHE729 4.4 31.8 1.0
O3 A:K9O805 4.5 40.4 1.0
NE2 A:GLN726 4.5 35.1 1.0
CG A:PHE729 4.8 30.9 1.0
CD A:GLN726 4.9 30.0 1.0
C7 A:K9O805 4.9 40.2 1.0

Chlorine binding site 3 out of 5 in 5sjw

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

b:45.8
occ:1.00
 CL25 B:K9O803 0.0 45.8 1.0
C22 B:K9O803 1.7 41.4 1.0
C20 B:K9O803 2.8 38.9 1.0
C23 B:K9O803 2.8 38.5 1.0
N2 B:K9O803 2.9 38.0 1.0
C1 B:K9O803 3.2 39.0 1.0
CG1 B:VAL678 3.6 29.3 1.0
CE2 B:PHE729 3.6 26.7 1.0
N21 B:K9O803 3.9 43.0 1.0
N19 B:K9O803 3.9 42.1 1.0
CD2 B:PHE729 3.9 27.6 1.0
CD1 B:ILE692 4.1 29.3 1.0
C4 B:K9O803 4.1 37.8 1.0
OG B:SER677 4.1 35.4 1.0
O B:HOH1056 4.3 30.5 1.0
CZ B:PHE729 4.4 27.9 1.0
O3 B:K9O803 4.4 41.9 1.0
O B:HOH924 4.4 23.8 1.0
OE1 B:GLN726 4.4 35.0 1.0
NE2 B:GLN726 4.6 37.0 1.0
C7 B:K9O803 4.8 41.8 1.0
CG B:PHE729 4.9 26.7 1.0
CD B:GLN726 5.0 34.1 1.0

Chlorine binding site 4 out of 5 in 5sjw

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

b:51.1
occ:1.00
 CL25 C:K9O803 0.0 51.1 1.0
C22 C:K9O803 1.7 44.4 1.0
C20 C:K9O803 2.8 42.8 1.0
C23 C:K9O803 2.8 40.8 1.0
N2 C:K9O803 3.0 45.5 1.0
C1 C:K9O803 3.3 44.7 1.0
CG1 C:VAL678 3.6 28.2 1.0
CE2 C:PHE729 3.8 33.0 1.0
N21 C:K9O803 3.9 44.3 1.0
N19 C:K9O803 3.9 43.6 1.0
CD1 C:ILE692 3.9 33.5 1.0
CD2 C:PHE729 4.1 34.7 1.0
O C:HOH1051 4.1 33.2 1.0
OG C:SER677 4.1 39.3 1.0
C4 C:K9O803 4.2 46.6 1.0
OE1 C:GLN726 4.3 43.1 1.0
O C:HOH933 4.3 31.9 1.0
NE2 C:GLN726 4.5 45.6 1.0
O3 C:K9O803 4.5 40.6 1.0
CZ C:PHE729 4.6 31.8 1.0
C7 C:K9O803 4.8 49.5 1.0
CD C:GLN726 4.8 41.9 1.0
CG C:PHE729 5.0 33.9 1.0

Chlorine binding site 5 out of 5 in 5sjw

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

b:56.9
occ:1.00
 CL25 D:K9O803 0.0 56.9 1.0
C22 D:K9O803 1.7 55.5 1.0
C20 D:K9O803 2.8 53.8 1.0
C23 D:K9O803 2.8 52.1 1.0
N2 D:K9O803 3.0 52.5 1.0
C1 D:K9O803 3.3 52.6 1.0
CE2 D:PHE729 3.6 39.1 1.0
CG1 D:VAL678 3.7 39.2 1.0
N21 D:K9O803 3.9 57.9 1.0
N19 D:K9O803 3.9 57.1 1.0
CD2 D:PHE729 3.9 40.4 1.0
CD1 D:ILE692 4.0 38.6 1.0
O D:HOH1027 4.2 37.4 1.0
OG D:SER677 4.2 43.2 1.0
C4 D:K9O803 4.2 52.8 1.0
O D:HOH934 4.4 34.3 1.0
CZ D:PHE729 4.4 39.5 1.0
OE1 D:GLN726 4.4 45.0 1.0
O3 D:K9O803 4.5 52.3 1.0
NE2 D:GLN726 4.5 49.7 1.0
C7 D:K9O803 4.8 56.9 1.0
CG D:PHE729 4.9 40.5 1.0
CD D:GLN726 4.9 48.3 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 16:58:37 2024

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