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Chlorine in PDB 5shm: Crystal Structure of Human Phosphodiesterase 10 in Complex with N- [(3R)-1-(5-Chloropyridin-2-Yl)Pyrrolidin-3-Yl]-6-Cyclopropyl-3- Methoxypyrazine-2-Carboxamide

Enzymatic activity of Crystal Structure of Human Phosphodiesterase 10 in Complex with N- [(3R)-1-(5-Chloropyridin-2-Yl)Pyrrolidin-3-Yl]-6-Cyclopropyl-3- Methoxypyrazine-2-Carboxamide

All present enzymatic activity of Crystal Structure of Human Phosphodiesterase 10 in Complex with N- [(3R)-1-(5-Chloropyridin-2-Yl)Pyrrolidin-3-Yl]-6-Cyclopropyl-3- Methoxypyrazine-2-Carboxamide:
3.1.4.17;

Protein crystallography data

The structure of Crystal Structure of Human Phosphodiesterase 10 in Complex with N- [(3R)-1-(5-Chloropyridin-2-Yl)Pyrrolidin-3-Yl]-6-Cyclopropyl-3- Methoxypyrazine-2-Carboxamide, PDB code: 5shm was solved by C.Joseph, J.Benz, A.Flohr, M.Koerner, M.G.Rudolph, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 43.65 / 2.26
Space group H 3
Cell size a, b, c (Å), α, β, γ (°) 135.246, 135.246, 235.217, 90, 90, 120
R / Rfree (%) 18.6 / 23.6

Other elements in 5shm:

The structure of Crystal Structure of Human Phosphodiesterase 10 in Complex with N- [(3R)-1-(5-Chloropyridin-2-Yl)Pyrrolidin-3-Yl]-6-Cyclopropyl-3- Methoxypyrazine-2-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 N- [(3R)-1-(5-Chloropyridin-2-Yl)Pyrrolidin-3-Yl]-6-Cyclopropyl-3- Methoxypyrazine-2-Carboxamide (pdb code 5shm). 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 N- [(3R)-1-(5-Chloropyridin-2-Yl)Pyrrolidin-3-Yl]-6-Cyclopropyl-3- Methoxypyrazine-2-Carboxamide, PDB code: 5shm:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5;

Chlorine binding site 1 out of 5 in 5shm

Go back to Chlorine Binding Sites List in 5shm
Chlorine binding site 1 out of 5 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with N- [(3R)-1-(5-Chloropyridin-2-Yl)Pyrrolidin-3-Yl]-6-Cyclopropyl-3- Methoxypyrazine-2-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 N- [(3R)-1-(5-Chloropyridin-2-Yl)Pyrrolidin-3-Yl]-6-Cyclopropyl-3- Methoxypyrazine-2-Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl803

b:107.0
occ:1.00
 CL12 A:JHX803 0.0 107.0 1.0
C9 A:JHX803 1.7 99.2 1.0
C10 A:JHX803 2.7 91.7 1.0
C8 A:JHX803 2.7 93.5 1.0
CA A:ALA636 3.8 41.4 1.0
CB A:ALA636 3.9 37.7 1.0
N11 A:JHX803 4.0 90.7 1.0
C7 A:JHX803 4.0 83.9 1.0
CE2 A:PHE639 4.1 41.7 1.0
N A:ALA636 4.4 39.3 1.0
C6 A:JHX803 4.5 84.9 1.0
CD2 A:PHE639 4.6 40.5 1.0
C A:LEU635 4.9 42.5 1.0
O A:LEU635 4.9 47.0 1.0

Chlorine binding site 2 out of 5 in 5shm

Go back to Chlorine Binding Sites List in 5shm
Chlorine binding site 2 out of 5 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with N- [(3R)-1-(5-Chloropyridin-2-Yl)Pyrrolidin-3-Yl]-6-Cyclopropyl-3- Methoxypyrazine-2-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 N- [(3R)-1-(5-Chloropyridin-2-Yl)Pyrrolidin-3-Yl]-6-Cyclopropyl-3- Methoxypyrazine-2-Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl803

b:92.8
occ:1.00
 CL12 B:JHX803 0.0 92.8 1.0
C9 B:JHX803 1.7 99.4 1.0
C10 B:JHX803 2.7 94.0 1.0
C8 B:JHX803 2.7 90.4 1.0
CB B:ALA636 3.8 35.4 1.0
CA B:ALA636 3.8 36.3 1.0
N11 B:JHX803 4.0 92.6 1.0
C7 B:JHX803 4.0 88.5 1.0
CE2 B:PHE639 4.2 44.2 1.0
N B:ALA636 4.4 38.3 1.0
C6 B:JHX803 4.5 90.6 1.0
CD2 B:PHE639 4.8 44.1 1.0

Chlorine binding site 3 out of 5 in 5shm

Go back to Chlorine Binding Sites List in 5shm
Chlorine binding site 3 out of 5 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with N- [(3R)-1-(5-Chloropyridin-2-Yl)Pyrrolidin-3-Yl]-6-Cyclopropyl-3- Methoxypyrazine-2-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 N- [(3R)-1-(5-Chloropyridin-2-Yl)Pyrrolidin-3-Yl]-6-Cyclopropyl-3- Methoxypyrazine-2-Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl803

b:59.4
occ:0.50
 CL12 C:JHX803 0.0 59.4 0.5
C9 C:JHX803 1.7 63.1 0.5
C10 C:JHX803 2.7 65.3 0.5
C8 C:JHX803 2.8 59.7 0.5
C8 C:JHX803 2.9 62.3 0.5
C7 C:JHX803 3.5 60.1 0.5
CZ C:PHE639 4.0 43.4 1.0
C9 C:JHX803 4.0 60.1 0.5
N11 C:JHX803 4.0 63.0 0.5
C7 C:JHX803 4.0 63.6 0.5
CE2 C:PHE639 4.3 40.9 1.0
CL12 C:JHX803 4.4 60.9 0.5
CE1 C:PHE639 4.5 41.0 1.0
C6 C:JHX803 4.6 63.5 0.5
C6 C:JHX803 4.9 57.8 0.5
CD2 C:PHE639 4.9 41.5 1.0

Chlorine binding site 4 out of 5 in 5shm

Go back to Chlorine Binding Sites List in 5shm
Chlorine binding site 4 out of 5 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with N- [(3R)-1-(5-Chloropyridin-2-Yl)Pyrrolidin-3-Yl]-6-Cyclopropyl-3- Methoxypyrazine-2-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 N- [(3R)-1-(5-Chloropyridin-2-Yl)Pyrrolidin-3-Yl]-6-Cyclopropyl-3- Methoxypyrazine-2-Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl803

b:60.9
occ:0.50
 CL12 C:JHX803 0.0 60.9 0.5
C9 C:JHX803 1.7 60.1 0.5
C8 C:JHX803 2.7 62.3 0.5
C10 C:JHX803 2.8 53.4 0.5
C10 C:JHX803 3.7 65.3 0.5
CB C:ALA636 3.8 39.2 1.0
CA C:ALA636 3.8 41.7 1.0
C7 C:JHX803 4.0 60.1 0.5
N11 C:JHX803 4.1 54.9 0.5
CE2 C:PHE639 4.2 40.9 1.0
CL12 C:JHX803 4.4 59.4 0.5
N11 C:JHX803 4.4 63.0 0.5
N C:ALA636 4.5 39.6 1.0
C9 C:JHX803 4.5 63.1 0.5
C6 C:JHX803 4.5 57.8 0.5
CD2 C:PHE639 4.6 41.5 1.0

Chlorine binding site 5 out of 5 in 5shm

Go back to Chlorine Binding Sites List in 5shm
Chlorine binding site 5 out of 5 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with N- [(3R)-1-(5-Chloropyridin-2-Yl)Pyrrolidin-3-Yl]-6-Cyclopropyl-3- Methoxypyrazine-2-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 N- [(3R)-1-(5-Chloropyridin-2-Yl)Pyrrolidin-3-Yl]-6-Cyclopropyl-3- Methoxypyrazine-2-Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl803

b:121.5
occ:1.00
 CL12 D:JHX803 0.0 121.5 1.0
C9 D:JHX803 1.7 125.9 1.0
C10 D:JHX803 2.7 116.2 1.0
C8 D:JHX803 2.8 119.3 1.0
CE2 D:PHE639 3.8 64.6 1.0
N11 D:JHX803 4.0 116.4 1.0
CA D:ALA636 4.0 51.6 1.0
C7 D:JHX803 4.1 107.8 1.0
CD2 D:PHE639 4.4 62.0 1.0
CB D:ALA636 4.5 48.3 1.0
C6 D:JHX803 4.5 106.7 1.0
N D:ALA636 4.5 49.1 1.0
CZ D:PHE639 4.8 64.3 1.0
O D:ALA636 5.0 53.1 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: Sat Jul 12 08:27:39 2025

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