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Chlorine in PDB 5skm: Crystal Structure of Human Phosphodiesterase 10 in Complex with 6- Chloro-N,N-Dimethyl-2-[2-(1-Pyridin-2-Ylpyrrolidin-3-Yl) Ethyl]Quinazolin-4-Amine

Enzymatic activity of Crystal Structure of Human Phosphodiesterase 10 in Complex with 6- Chloro-N,N-Dimethyl-2-[2-(1-Pyridin-2-Ylpyrrolidin-3-Yl) Ethyl]Quinazolin-4-Amine

All present enzymatic activity of Crystal Structure of Human Phosphodiesterase 10 in Complex with 6- Chloro-N,N-Dimethyl-2-[2-(1-Pyridin-2-Ylpyrrolidin-3-Yl) Ethyl]Quinazolin-4-Amine:
3.1.4.17;

Protein crystallography data

The structure of Crystal Structure of Human Phosphodiesterase 10 in Complex with 6- Chloro-N,N-Dimethyl-2-[2-(1-Pyridin-2-Ylpyrrolidin-3-Yl) Ethyl]Quinazolin-4-Amine, PDB code: 5skm was solved by C.Joseph, J.Benz, A.Flohr, K.Groebke-Zbinden, M.G.Rudolph, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 43.75 / 1.91
Space group H 3
Cell size a, b, c (Å), α, β, γ (°) 136.021, 136.021, 236.102, 90, 90, 120
R / Rfree (%) 18 / 22.1

Other elements in 5skm:

The structure of Crystal Structure of Human Phosphodiesterase 10 in Complex with 6- Chloro-N,N-Dimethyl-2-[2-(1-Pyridin-2-Ylpyrrolidin-3-Yl) Ethyl]Quinazolin-4-Amine 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- Chloro-N,N-Dimethyl-2-[2-(1-Pyridin-2-Ylpyrrolidin-3-Yl) Ethyl]Quinazolin-4-Amine (pdb code 5skm). 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 6- Chloro-N,N-Dimethyl-2-[2-(1-Pyridin-2-Ylpyrrolidin-3-Yl) Ethyl]Quinazolin-4-Amine, PDB code: 5skm:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 5skm

Go back to Chlorine Binding Sites List in 5skm
Chlorine binding site 1 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 6- Chloro-N,N-Dimethyl-2-[2-(1-Pyridin-2-Ylpyrrolidin-3-Yl) Ethyl]Quinazolin-4-Amine


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- Chloro-N,N-Dimethyl-2-[2-(1-Pyridin-2-Ylpyrrolidin-3-Yl) Ethyl]Quinazolin-4-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl803

b:44.5
occ:1.00
 CL22 A:KHI803 0.0 44.5 1.0
C13 A:KHI803 1.7 36.0 1.0
C14 A:KHI803 2.7 31.7 1.0
C12 A:KHI803 2.7 38.4 1.0
O A:HOH945 3.1 28.2 1.0
O A:LEU675 3.5 26.5 1.0
CA A:LEU675 3.7 29.5 1.0
OH A:TYR524 3.7 35.5 1.0
CB A:SER677 3.8 34.9 1.0
C A:LEU675 3.8 28.0 1.0
O A:HOH993 3.8 35.4 1.0
C15 A:KHI803 3.9 37.8 1.0
C17 A:KHI803 3.9 32.6 1.0
CD1 A:ILE692 4.0 32.5 1.0
OG A:SER677 4.1 51.6 1.0
CD2 A:LEU675 4.2 34.0 1.0
O A:ASP674 4.2 26.6 1.0
CG1 A:VAL678 4.3 29.5 1.0
N A:SER677 4.4 28.2 1.0
CB A:LEU675 4.4 29.8 1.0
C16 A:KHI803 4.5 35.9 1.0
CA A:SER677 4.6 31.6 1.0
N A:VAL678 4.6 29.4 1.0
CZ A:TYR524 4.7 33.0 1.0
N A:CYS676 4.8 29.2 1.0
N A:LEU675 4.8 28.1 1.0
C25 A:KHI803 4.9 47.3 1.0
CG A:LEU675 4.9 32.7 1.0
C A:SER677 5.0 34.6 1.0
C A:ASP674 5.0 28.4 1.0

Chlorine binding site 2 out of 4 in 5skm

Go back to Chlorine Binding Sites List in 5skm
Chlorine binding site 2 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 6- Chloro-N,N-Dimethyl-2-[2-(1-Pyridin-2-Ylpyrrolidin-3-Yl) Ethyl]Quinazolin-4-Amine


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- Chloro-N,N-Dimethyl-2-[2-(1-Pyridin-2-Ylpyrrolidin-3-Yl) Ethyl]Quinazolin-4-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl803

b:45.3
occ:1.00
 CL22 B:KHI803 0.0 45.3 1.0
C13 B:KHI803 1.7 37.9 1.0
C12 B:KHI803 2.7 37.1 1.0
C14 B:KHI803 2.7 35.9 1.0
O B:HOH923 3.1 32.1 1.0
O B:LEU675 3.4 26.0 1.0
CB B:SER677 3.5 34.0 1.0
OH B:TYR524 3.6 32.4 1.0
CA B:LEU675 3.7 27.1 1.0
C B:LEU675 3.8 26.6 1.0
O B:HOH988 3.9 33.9 1.0
C15 B:KHI803 4.0 35.3 1.0
CD2 B:LEU675 4.0 33.8 1.0
C17 B:KHI803 4.1 33.1 1.0
OG B:SER677 4.1 44.9 1.0
CD1 B:ILE692 4.1 28.5 1.0
O B:ASP674 4.1 25.9 1.0
CG1 B:VAL678 4.2 33.8 1.0
N B:SER677 4.3 27.5 1.0
CB B:LEU675 4.4 27.8 1.0
CA B:SER677 4.4 29.4 1.0
C16 B:KHI803 4.6 33.6 1.0
N B:VAL678 4.6 33.7 1.0
CZ B:TYR524 4.6 32.9 1.0
N B:CYS676 4.7 27.6 1.0
N B:LEU675 4.8 26.0 1.0
CG B:LEU675 4.9 31.5 1.0
C B:ASP674 4.9 27.8 1.0
C B:SER677 4.9 31.4 1.0

Chlorine binding site 3 out of 4 in 5skm

Go back to Chlorine Binding Sites List in 5skm
Chlorine binding site 3 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 6- Chloro-N,N-Dimethyl-2-[2-(1-Pyridin-2-Ylpyrrolidin-3-Yl) Ethyl]Quinazolin-4-Amine


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- Chloro-N,N-Dimethyl-2-[2-(1-Pyridin-2-Ylpyrrolidin-3-Yl) Ethyl]Quinazolin-4-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl803

b:44.9
occ:1.00
 CL22 C:KHI803 0.0 44.9 1.0
C13 C:KHI803 1.7 36.9 1.0
C14 C:KHI803 2.6 31.2 1.0
C12 C:KHI803 2.7 37.5 1.0
O C:HOH938 3.2 29.0 1.0
OG C:SER677 3.4 53.1 1.0
O C:LEU675 3.6 25.9 1.0
OH C:TYR524 3.7 29.4 1.0
CA C:LEU675 3.8 27.2 1.0
O C:HOH1000 3.8 32.0 1.0
CB C:SER677 3.9 37.1 1.0
C17 C:KHI803 3.9 36.7 1.0
C C:LEU675 3.9 23.4 1.0
C15 C:KHI803 4.0 36.8 1.0
CD1 C:ILE692 4.1 36.9 1.0
O C:ASP674 4.1 25.9 1.0
CG1 C:VAL678 4.2 34.4 1.0
CD2 C:LEU675 4.2 39.8 1.0
N C:SER677 4.3 30.7 1.0
C16 C:KHI803 4.4 35.4 1.0
CB C:LEU675 4.5 29.0 1.0
CA C:SER677 4.6 32.8 1.0
N C:VAL678 4.6 29.9 1.0
CZ C:TYR524 4.6 29.4 1.0
N C:LEU675 4.9 26.3 1.0
N C:CYS676 4.9 26.9 1.0
C C:SER677 4.9 31.4 1.0
C C:ASP674 4.9 29.4 1.0
C25 C:KHI803 5.0 51.3 1.0
CG C:LEU675 5.0 32.5 1.0

Chlorine binding site 4 out of 4 in 5skm

Go back to Chlorine Binding Sites List in 5skm
Chlorine binding site 4 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 6- Chloro-N,N-Dimethyl-2-[2-(1-Pyridin-2-Ylpyrrolidin-3-Yl) Ethyl]Quinazolin-4-Amine


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- Chloro-N,N-Dimethyl-2-[2-(1-Pyridin-2-Ylpyrrolidin-3-Yl) Ethyl]Quinazolin-4-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl803

b:51.7
occ:1.00
 CL22 D:KHI803 0.0 51.7 1.0
C13 D:KHI803 1.7 42.7 1.0
C12 D:KHI803 2.7 39.9 1.0
C14 D:KHI803 2.7 42.6 1.0
OG D:SER677 2.9 56.6 1.0
O D:HOH928 3.4 42.0 1.0
O D:LEU675 3.5 40.9 1.0
OH D:TYR524 3.8 43.1 1.0
CA D:LEU675 3.8 41.7 1.0
C D:LEU675 3.8 35.6 1.0
CD1 D:ILE692 3.9 41.6 1.0
C15 D:KHI803 3.9 42.0 1.0
C17 D:KHI803 4.0 43.0 1.0
CB D:SER677 4.0 45.0 1.0
O D:HOH978 4.0 43.2 1.0
CG1 D:VAL678 4.2 48.3 1.0
CD2 D:LEU675 4.3 50.0 1.0
N D:SER677 4.3 33.1 1.0
O D:ASP674 4.4 31.1 1.0
C16 D:KHI803 4.5 43.1 1.0
CB D:LEU675 4.5 40.4 1.0
N D:VAL678 4.5 38.2 1.0
CA D:SER677 4.6 40.7 1.0
CZ D:TYR524 4.7 41.9 1.0
N D:CYS676 4.8 34.5 1.0
C D:SER677 4.9 41.3 1.0
N D:LEU675 4.9 37.0 1.0
C25 D:KHI803 5.0 54.2 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: Tue Apr 4 20:21:19 2023

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