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Chlorine in PDB 5shg: Crystal Structure of Human Phosphodiesterase 10 in Complex with 3-(2- Chlorophenyl)-12-Methoxy-5-Methyl-2,4,8,13-Tetrazatricyclo[7.4.0.02, 6]Trideca-1(9),3,5,7,10,12-Hexaen-7-Amine

Enzymatic activity of Crystal Structure of Human Phosphodiesterase 10 in Complex with 3-(2- Chlorophenyl)-12-Methoxy-5-Methyl-2,4,8,13-Tetrazatricyclo[7.4.0.02, 6]Trideca-1(9),3,5,7,10,12-Hexaen-7-Amine

All present enzymatic activity of Crystal Structure of Human Phosphodiesterase 10 in Complex with 3-(2- Chlorophenyl)-12-Methoxy-5-Methyl-2,4,8,13-Tetrazatricyclo[7.4.0.02, 6]Trideca-1(9),3,5,7,10,12-Hexaen-7-Amine:
3.1.4.17;

Protein crystallography data

The structure of Crystal Structure of Human Phosphodiesterase 10 in Complex with 3-(2- Chlorophenyl)-12-Methoxy-5-Methyl-2,4,8,13-Tetrazatricyclo[7.4.0.02, 6]Trideca-1(9),3,5,7,10,12-Hexaen-7-Amine, PDB code: 5shg 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 / 2.12
Space group H 3
Cell size a, b, c (Å), α, β, γ (°) 134.85, 134.85, 235.961, 90, 90, 120
R / Rfree (%) 18.5 / 22.6

Other elements in 5shg:

The structure of Crystal Structure of Human Phosphodiesterase 10 in Complex with 3-(2- Chlorophenyl)-12-Methoxy-5-Methyl-2,4,8,13-Tetrazatricyclo[7.4.0.02, 6]Trideca-1(9),3,5,7,10,12-Hexaen-7-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 3-(2- Chlorophenyl)-12-Methoxy-5-Methyl-2,4,8,13-Tetrazatricyclo[7.4.0.02, 6]Trideca-1(9),3,5,7,10,12-Hexaen-7-Amine (pdb code 5shg). 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 3-(2- Chlorophenyl)-12-Methoxy-5-Methyl-2,4,8,13-Tetrazatricyclo[7.4.0.02, 6]Trideca-1(9),3,5,7,10,12-Hexaen-7-Amine, PDB code: 5shg:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 5shg

Go back to Chlorine Binding Sites List in 5shg
Chlorine binding site 1 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 3-(2- Chlorophenyl)-12-Methoxy-5-Methyl-2,4,8,13-Tetrazatricyclo[7.4.0.02, 6]Trideca-1(9),3,5,7,10,12-Hexaen-7-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 3-(2- Chlorophenyl)-12-Methoxy-5-Methyl-2,4,8,13-Tetrazatricyclo[7.4.0.02, 6]Trideca-1(9),3,5,7,10,12-Hexaen-7-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl803

b:35.2
occ:1.00
 CL24 A:JFO803 0.0 35.2 1.0
C23 A:JFO803 1.7 30.9 1.0
C22 A:JFO803 2.7 32.9 1.0
C18 A:JFO803 2.7 31.9 1.0
C14 A:JFO803 3.0 28.7 1.0
N13 A:JFO803 3.4 29.3 1.0
O A:HOH991 3.5 43.8 1.0
N2 A:JFO803 3.6 31.4 1.0
CZ A:PHE696 3.6 38.1 1.0
C6 A:JFO803 3.7 30.6 1.0
CE1 A:PHE696 3.8 31.1 1.0
CG2 A:ILE692 3.8 34.6 1.0
N15 A:JFO803 3.9 29.8 1.0
CE1 A:HIS525 3.9 28.7 1.0
C21 A:JFO803 3.9 36.3 1.0
C19 A:JFO803 4.0 33.3 1.0
CE2 A:TYR524 4.2 29.0 1.0
NE2 A:HIS525 4.3 27.2 1.0
C12 A:JFO803 4.4 28.8 1.0
CD2 A:TYR524 4.4 27.3 1.0
C20 A:JFO803 4.4 36.5 1.0
C1 A:JFO803 4.5 33.2 1.0
C10 A:JFO803 4.6 28.3 1.0
O A:HOH958 4.6 25.4 1.0
C16 A:JFO803 4.6 29.7 1.0
O A:HOH1011 4.6 45.0 1.0
C5 A:JFO803 4.8 30.4 1.0
CE2 A:PHE696 4.8 36.9 1.0
O A:HOH984 4.9 26.3 1.0
O A:HOH1014 5.0 44.1 1.0
CB A:ILE692 5.0 34.7 1.0
CG1 A:ILE692 5.0 33.0 1.0

Chlorine binding site 2 out of 4 in 5shg

Go back to Chlorine Binding Sites List in 5shg
Chlorine binding site 2 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 3-(2- Chlorophenyl)-12-Methoxy-5-Methyl-2,4,8,13-Tetrazatricyclo[7.4.0.02, 6]Trideca-1(9),3,5,7,10,12-Hexaen-7-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 3-(2- Chlorophenyl)-12-Methoxy-5-Methyl-2,4,8,13-Tetrazatricyclo[7.4.0.02, 6]Trideca-1(9),3,5,7,10,12-Hexaen-7-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl803

b:34.7
occ:1.00
 CL24 B:JFO803 0.0 34.7 1.0
C23 B:JFO803 1.7 34.1 1.0
C22 B:JFO803 2.7 34.3 1.0
C18 B:JFO803 2.7 33.2 1.0
C14 B:JFO803 2.9 31.4 1.0
N13 B:JFO803 3.3 29.2 1.0
O B:HOH959 3.5 39.6 1.0
N2 B:JFO803 3.5 31.7 1.0
CZ B:PHE696 3.6 36.6 1.0
C6 B:JFO803 3.7 31.0 1.0
CE1 B:PHE696 3.7 31.6 1.0
N15 B:JFO803 3.7 31.3 1.0
C21 B:JFO803 3.9 37.0 1.0
CE1 B:HIS525 3.9 27.7 1.0
C19 B:JFO803 3.9 34.8 1.0
CG2 B:ILE692 4.0 32.0 1.0
CE2 B:TYR524 4.2 32.8 1.0
C12 B:JFO803 4.2 28.9 1.0
C20 B:JFO803 4.4 38.6 1.0
NE2 B:HIS525 4.4 30.4 1.0
C16 B:JFO803 4.4 29.8 1.0
CD2 B:TYR524 4.5 30.7 1.0
C1 B:JFO803 4.5 34.0 1.0
O B:HOH929 4.6 25.9 1.0
C5 B:JFO803 4.7 30.1 1.0
CE2 B:PHE696 4.7 36.1 1.0
C10 B:JFO803 4.7 29.2 1.0
O B:HOH968 4.8 28.1 1.0
O B:HOH1018 4.8 39.1 1.0
CG1 B:ILE692 4.9 34.2 1.0
CD1 B:PHE696 4.9 32.8 1.0
CB B:ILE692 5.0 31.7 1.0

Chlorine binding site 3 out of 4 in 5shg

Go back to Chlorine Binding Sites List in 5shg
Chlorine binding site 3 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 3-(2- Chlorophenyl)-12-Methoxy-5-Methyl-2,4,8,13-Tetrazatricyclo[7.4.0.02, 6]Trideca-1(9),3,5,7,10,12-Hexaen-7-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 3-(2- Chlorophenyl)-12-Methoxy-5-Methyl-2,4,8,13-Tetrazatricyclo[7.4.0.02, 6]Trideca-1(9),3,5,7,10,12-Hexaen-7-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl803

b:36.9
occ:1.00
 CL24 C:JFO803 0.0 36.9 1.0
C23 C:JFO803 1.7 34.0 1.0
C18 C:JFO803 2.6 33.4 1.0
C22 C:JFO803 2.7 34.4 1.0
C14 C:JFO803 2.9 29.2 1.0
N13 C:JFO803 3.3 30.7 1.0
O C:HOH1008 3.3 40.5 1.0
N2 C:JFO803 3.5 34.0 1.0
CZ C:PHE696 3.6 34.6 1.0
C6 C:JFO803 3.6 30.4 1.0
CE1 C:PHE696 3.7 37.4 1.0
N15 C:JFO803 3.8 31.3 1.0
CE1 C:HIS525 3.9 33.7 1.0
C19 C:JFO803 3.9 37.6 1.0
C21 C:JFO803 3.9 40.1 1.0
CG2 C:ILE692 4.1 32.1 1.0
C12 C:JFO803 4.2 28.8 1.0
NE2 C:HIS525 4.3 31.8 1.0
CE2 C:TYR524 4.3 33.0 1.0
C20 C:JFO803 4.4 36.5 1.0
C1 C:JFO803 4.5 31.5 1.0
C16 C:JFO803 4.5 29.1 1.0
CD2 C:TYR524 4.6 34.0 1.0
O C:HOH940 4.6 26.6 1.0
C5 C:JFO803 4.7 29.3 1.0
C10 C:JFO803 4.7 31.3 1.0
CE2 C:PHE696 4.8 35.5 1.0
O C:HOH1031 4.9 40.5 1.0
CG1 C:ILE692 4.9 32.3 1.0
CD1 C:PHE696 4.9 36.0 1.0
O9 C:JFO803 5.0 33.0 1.0

Chlorine binding site 4 out of 4 in 5shg

Go back to Chlorine Binding Sites List in 5shg
Chlorine binding site 4 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 3-(2- Chlorophenyl)-12-Methoxy-5-Methyl-2,4,8,13-Tetrazatricyclo[7.4.0.02, 6]Trideca-1(9),3,5,7,10,12-Hexaen-7-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 3-(2- Chlorophenyl)-12-Methoxy-5-Methyl-2,4,8,13-Tetrazatricyclo[7.4.0.02, 6]Trideca-1(9),3,5,7,10,12-Hexaen-7-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl803

b:45.7
occ:1.00
 CL24 D:JFO803 0.0 45.7 1.0
C23 D:JFO803 1.7 48.6 1.0
C22 D:JFO803 2.7 49.2 1.0
C18 D:JFO803 2.7 46.9 1.0
C14 D:JFO803 3.0 42.9 1.0
N13 D:JFO803 3.4 42.3 1.0
N2 D:JFO803 3.7 44.8 1.0
C6 D:JFO803 3.8 41.1 1.0
N15 D:JFO803 3.8 41.9 1.0
CZ D:PHE696 3.8 52.9 1.0
CE1 D:PHE696 3.8 48.2 1.0
CE1 D:HIS525 3.9 48.0 1.0
C21 D:JFO803 4.0 51.0 1.0
C19 D:JFO803 4.0 47.4 1.0
CG2 D:ILE692 4.1 45.5 1.0
CE2 D:TYR524 4.1 50.2 1.0
NE2 D:HIS525 4.2 49.4 1.0
C12 D:JFO803 4.4 43.9 1.0
CD2 D:TYR524 4.4 50.5 1.0
O D:HOH937 4.4 45.7 1.0
C20 D:JFO803 4.5 47.7 1.0
C16 D:JFO803 4.5 38.7 1.0
C1 D:JFO803 4.6 42.9 1.0
CG1 D:ILE692 4.7 43.9 1.0
C10 D:JFO803 4.8 39.6 1.0
C5 D:JFO803 4.8 43.1 1.0
O D:HOH943 4.8 30.8 1.0
CB D:ILE692 4.9 45.9 1.0
CD1 D:ILE692 5.0 43.3 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 16:50:15 2024

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