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Chlorine in PDB 5sk0: Crystal Structure of Human Phosphodiesterase 10 in Complex with N- [(3R)-1-(5-Chloropyridin-2-Yl)Pyrrolidin-3-Yl]-1-Methyl-4-Pyridin-4- Ylpyrazole-3-Carboxamide

Enzymatic activity of Crystal Structure of Human Phosphodiesterase 10 in Complex with N- [(3R)-1-(5-Chloropyridin-2-Yl)Pyrrolidin-3-Yl]-1-Methyl-4-Pyridin-4- Ylpyrazole-3-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]-1-Methyl-4-Pyridin-4- Ylpyrazole-3-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]-1-Methyl-4-Pyridin-4- Ylpyrazole-3-Carboxamide, PDB code: 5sk0 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) 43.91 / 2.02
Space group H 3
Cell size a, b, c (Å), α, β, γ (°) 136.679, 136.679, 236.402, 90, 90, 120
R / Rfree (%) 16.2 / 18.7

Other elements in 5sk0:

The structure of Crystal Structure of Human Phosphodiesterase 10 in Complex with N- [(3R)-1-(5-Chloropyridin-2-Yl)Pyrrolidin-3-Yl]-1-Methyl-4-Pyridin-4- Ylpyrazole-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 N- [(3R)-1-(5-Chloropyridin-2-Yl)Pyrrolidin-3-Yl]-1-Methyl-4-Pyridin-4- Ylpyrazole-3-Carboxamide (pdb code 5sk0). 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 N- [(3R)-1-(5-Chloropyridin-2-Yl)Pyrrolidin-3-Yl]-1-Methyl-4-Pyridin-4- Ylpyrazole-3-Carboxamide, PDB code: 5sk0:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 5sk0

Go back to Chlorine Binding Sites List in 5sk0
Chlorine binding site 1 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with N- [(3R)-1-(5-Chloropyridin-2-Yl)Pyrrolidin-3-Yl]-1-Methyl-4-Pyridin-4- Ylpyrazole-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 N- [(3R)-1-(5-Chloropyridin-2-Yl)Pyrrolidin-3-Yl]-1-Methyl-4-Pyridin-4- Ylpyrazole-3-Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl803

b:53.5
occ:1.00
 CL13 A:KAU803 0.0 53.5 1.0
C10 A:KAU803 1.7 38.4 1.0
C8 A:KAU803 2.7 40.5 1.0
C11 A:KAU803 2.7 38.4 1.0
CB A:GLU721 3.3 58.6 1.0
C A:GLU721 3.4 45.3 1.0
O A:GLU721 3.4 49.0 1.0
O A:LYS718 3.6 48.5 1.0
O A:PRO712 3.8 40.1 1.0
CA A:GLU721 3.8 47.2 1.0
N A:VAL722 3.8 45.4 1.0
N3 A:KAU803 3.9 40.1 1.0
O A:HOH946 4.0 41.5 1.0
C A:PRO712 4.0 39.3 1.0
O A:HOH947 4.0 47.8 1.0
C6 A:KAU803 4.0 38.8 1.0
CB A:PRO712 4.1 49.9 1.0
CA A:VAL722 4.2 46.9 1.0
N A:GLU721 4.3 52.0 1.0
N A:MET713 4.3 43.0 1.0
C2 A:KAU803 4.4 42.6 1.0
OE1 A:GLU721 4.4 82.5 1.0
CG2 A:VAL722 4.5 45.8 1.0
CA A:MET713 4.5 46.6 1.0
CG A:GLU721 4.5 64.7 1.0
CD A:GLU721 4.7 84.1 1.0
CB A:LYS718 4.7 52.2 1.0
CA A:PRO712 4.7 44.4 1.0
C A:LYS718 4.7 45.2 1.0

Chlorine binding site 2 out of 4 in 5sk0

Go back to Chlorine Binding Sites List in 5sk0
Chlorine binding site 2 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with N- [(3R)-1-(5-Chloropyridin-2-Yl)Pyrrolidin-3-Yl]-1-Methyl-4-Pyridin-4- Ylpyrazole-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 N- [(3R)-1-(5-Chloropyridin-2-Yl)Pyrrolidin-3-Yl]-1-Methyl-4-Pyridin-4- Ylpyrazole-3-Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl803

b:48.2
occ:1.00
 CL13 B:KAU803 0.0 48.2 1.0
C10 B:KAU803 1.7 42.2 1.0
C8 B:KAU803 2.7 33.7 1.0
C11 B:KAU803 2.8 33.0 1.0
O B:LYS718 3.3 45.3 1.0
CB B:GLU721 3.3 49.7 1.0
O B:GLU721 3.4 40.4 1.0
C B:GLU721 3.4 45.7 1.0
O B:PRO712 3.7 35.5 1.0
CA B:GLU721 3.9 45.4 1.0
N B:VAL722 3.9 39.3 1.0
N3 B:KAU803 3.9 32.6 1.0
C B:PRO712 4.0 37.4 1.0
C6 B:KAU803 4.0 40.4 1.0
CB B:PRO712 4.1 35.2 1.0
CA B:VAL722 4.2 37.0 1.0
OE1 B:GLU721 4.3 65.9 1.0
CG2 B:VAL722 4.3 42.2 1.0
C B:LYS718 4.3 43.7 1.0
N B:GLU721 4.3 46.7 1.0
CB B:LYS718 4.4 37.7 1.0
C2 B:KAU803 4.4 34.2 1.0
N B:MET713 4.5 36.0 1.0
CG B:GLU721 4.5 58.4 1.0
CA B:MET713 4.6 39.2 1.0
CA B:PRO712 4.6 38.9 1.0
CD B:GLU721 4.7 61.1 1.0
CB B:VAL722 5.0 38.8 1.0

Chlorine binding site 3 out of 4 in 5sk0

Go back to Chlorine Binding Sites List in 5sk0
Chlorine binding site 3 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with N- [(3R)-1-(5-Chloropyridin-2-Yl)Pyrrolidin-3-Yl]-1-Methyl-4-Pyridin-4- Ylpyrazole-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 N- [(3R)-1-(5-Chloropyridin-2-Yl)Pyrrolidin-3-Yl]-1-Methyl-4-Pyridin-4- Ylpyrazole-3-Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl803

b:52.9
occ:1.00
 CL13 C:KAU803 0.0 52.9 1.0
C10 C:KAU803 1.7 39.0 1.0
C8 C:KAU803 2.7 37.6 1.0
C11 C:KAU803 2.7 42.7 1.0
O C:GLU721 3.3 41.5 1.0
C C:GLU721 3.3 54.1 1.0
CB C:GLU721 3.3 46.6 1.0
O C:LYS718 3.4 53.1 1.0
N C:VAL722 3.7 46.6 1.0
O C:PRO712 3.7 46.7 1.0
CA C:GLU721 3.9 44.7 1.0
CA C:VAL722 4.0 45.4 1.0
C6 C:KAU803 4.0 47.4 1.0
C C:PRO712 4.0 45.3 1.0
N3 C:KAU803 4.0 39.0 1.0
CG2 C:VAL722 4.1 45.6 1.0
CA C:MET713 4.2 42.2 1.0
CB C:PRO712 4.2 51.0 1.0
N C:MET713 4.3 35.4 1.0
N C:GLU721 4.4 52.9 1.0
C C:LYS718 4.5 46.5 1.0
C2 C:KAU803 4.5 47.2 1.0
CB C:LYS718 4.6 54.3 1.0
CG C:GLU721 4.7 61.4 1.0
CB C:VAL722 4.7 51.6 1.0
CA C:PRO712 4.7 44.0 1.0
CD C:GLU721 4.9 63.2 1.0
OE1 C:GLU721 5.0 72.4 1.0

Chlorine binding site 4 out of 4 in 5sk0

Go back to Chlorine Binding Sites List in 5sk0
Chlorine binding site 4 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with N- [(3R)-1-(5-Chloropyridin-2-Yl)Pyrrolidin-3-Yl]-1-Methyl-4-Pyridin-4- Ylpyrazole-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 N- [(3R)-1-(5-Chloropyridin-2-Yl)Pyrrolidin-3-Yl]-1-Methyl-4-Pyridin-4- Ylpyrazole-3-Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl803

b:58.0
occ:1.00
 CL13 D:KAU803 0.0 58.0 1.0
C10 D:KAU803 1.6 48.5 1.0
C8 D:KAU803 2.6 53.6 1.0
C11 D:KAU803 2.7 47.8 1.0
CB D:GLU721 3.4 56.2 1.0
O D:GLU721 3.5 50.3 1.0
C D:GLU721 3.5 52.4 1.0
O D:PRO712 3.6 45.7 1.0
O D:LYS718 3.7 53.8 1.0
N3 D:KAU803 3.8 47.3 1.0
N D:VAL722 3.9 49.1 1.0
CA D:GLU721 3.9 50.2 1.0
C6 D:KAU803 4.0 60.5 1.0
C D:PRO712 4.0 39.2 1.0
CA D:VAL722 4.2 45.8 1.0
CB D:PRO712 4.2 49.8 1.0
C2 D:KAU803 4.4 48.2 1.0
CA D:MET713 4.4 49.1 1.0
N D:MET713 4.4 45.2 1.0
N D:GLU721 4.5 47.5 1.0
CG2 D:VAL722 4.6 52.1 1.0
CG D:GLU721 4.7 72.7 1.0
CB D:LYS718 4.7 51.8 1.0
C D:LYS718 4.7 54.5 1.0
OE1 D:GLU721 4.7 75.6 1.0
CA D:PRO712 4.8 48.0 1.0
CD D:GLU721 4.8 79.2 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 16:58:40 2024

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