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Chlorine in PDB 5sgz: 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(13),3,5,9,11-Pentaen-7-One

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(13),3,5,9,11-Pentaen-7-One

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(13),3,5,9,11-Pentaen-7-One:
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(13),3,5,9,11-Pentaen-7-One, PDB code: 5sgz 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) 43.42 / 2.20
Space group H 3
Cell size a, b, c (Å), α, β, γ (°) 134.979, 134.979, 235.207, 90, 90, 120
R / Rfree (%) 18.8 / 22.3

Other elements in 5sgz:

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(13),3,5,9,11-Pentaen-7-One 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(13),3,5,9,11-Pentaen-7-One (pdb code 5sgz). 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(13),3,5,9,11-Pentaen-7-One, PDB code: 5sgz:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 5sgz

Go back to Chlorine Binding Sites List in 5sgz
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(13),3,5,9,11-Pentaen-7-One


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(13),3,5,9,11-Pentaen-7-One within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl803

b:40.6
occ:1.00
 CL24 A:IZQ803 0.0 40.6 1.0
C23 A:IZQ803 1.7 36.1 1.0
C22 A:IZQ803 2.6 36.6 1.0
C18 A:IZQ803 2.7 35.4 1.0
C14 A:IZQ803 3.0 30.0 1.0
O A:HOH997 3.2 46.0 1.0
N13 A:IZQ803 3.4 32.6 1.0
CE1 A:PHE696 3.7 31.9 1.0
CZ A:PHE696 3.7 34.8 1.0
N3 A:IZQ803 3.7 40.3 1.0
C8 A:IZQ803 3.8 31.2 1.0
N15 A:IZQ803 3.8 33.3 1.0
CE1 A:HIS525 3.9 34.7 1.0
C21 A:IZQ803 3.9 41.2 1.0
C19 A:IZQ803 4.0 34.6 1.0
CG2 A:ILE692 4.1 35.1 1.0
CE2 A:TYR524 4.2 34.0 1.0
NE2 A:HIS525 4.2 32.3 1.0
C12 A:IZQ803 4.3 30.5 1.0
C20 A:IZQ803 4.4 39.7 1.0
O A:HOH1001 4.4 59.1 1.0
CD2 A:TYR524 4.4 35.1 1.0
C16 A:IZQ803 4.5 32.2 1.0
C2 A:IZQ803 4.7 33.8 1.0
O A:HOH953 4.7 28.2 1.0
O A:HOH1010 4.8 43.5 1.0
C6 A:IZQ803 4.9 35.3 1.0
C7 A:IZQ803 4.9 32.3 1.0
CE2 A:PHE696 4.9 35.9 1.0
CD1 A:PHE696 4.9 33.9 1.0
CG1 A:ILE692 4.9 33.8 1.0

Chlorine binding site 2 out of 4 in 5sgz

Go back to Chlorine Binding Sites List in 5sgz
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(13),3,5,9,11-Pentaen-7-One


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(13),3,5,9,11-Pentaen-7-One within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl803

b:41.8
occ:1.00
 CL24 B:IZQ803 0.0 41.8 1.0
C23 B:IZQ803 1.7 35.1 1.0
C22 B:IZQ803 2.6 41.0 1.0
C18 B:IZQ803 2.7 34.7 1.0
C14 B:IZQ803 3.0 32.0 1.0
N13 B:IZQ803 3.4 32.0 1.0
CZ B:PHE696 3.6 36.0 1.0
CE1 B:PHE696 3.6 30.8 1.0
N3 B:IZQ803 3.7 39.2 1.0
C8 B:IZQ803 3.8 31.6 1.0
N15 B:IZQ803 3.8 30.0 1.0
CE1 B:HIS525 3.9 33.2 1.0
C21 B:IZQ803 3.9 44.6 1.0
C19 B:IZQ803 4.0 39.8 1.0
CG2 B:ILE692 4.0 40.6 1.0
NE2 B:HIS525 4.2 34.5 1.0
C12 B:IZQ803 4.3 30.2 1.0
C20 B:IZQ803 4.4 50.8 1.0
CE2 B:TYR524 4.4 33.0 1.0
C16 B:IZQ803 4.5 32.0 1.0
O B:HOH954 4.6 26.7 1.0
CD2 B:TYR524 4.6 36.6 1.0
C2 B:IZQ803 4.6 33.4 1.0
C6 B:IZQ803 4.8 28.3 1.0
O B:HOH1006 4.8 50.6 1.0
CE2 B:PHE696 4.8 32.6 1.0
C7 B:IZQ803 4.8 29.1 1.0
CG1 B:ILE692 4.9 42.7 1.0
CD1 B:PHE696 4.9 34.2 1.0
O B:HOH977 5.0 34.4 1.0
CB B:ILE692 5.0 38.4 1.0

Chlorine binding site 3 out of 4 in 5sgz

Go back to Chlorine Binding Sites List in 5sgz
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(13),3,5,9,11-Pentaen-7-One


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(13),3,5,9,11-Pentaen-7-One within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl803

b:42.1
occ:1.00
 CL24 C:IZQ803 0.0 42.1 1.0
C23 C:IZQ803 1.7 39.0 1.0
C22 C:IZQ803 2.6 39.7 1.0
C18 C:IZQ803 2.7 39.0 1.0
C14 C:IZQ803 2.9 29.7 1.0
N13 C:IZQ803 3.3 31.0 1.0
O C:HOH992 3.3 46.3 1.0
CZ C:PHE696 3.6 33.9 1.0
CE1 C:PHE696 3.6 32.6 1.0
N3 C:IZQ803 3.6 35.0 1.0
N15 C:IZQ803 3.7 29.3 1.0
C8 C:IZQ803 3.7 28.4 1.0
CG2 C:ILE692 3.9 41.3 1.0
C21 C:IZQ803 3.9 50.4 1.0
C19 C:IZQ803 4.0 43.4 1.0
CE1 C:HIS525 4.0 35.0 1.0
C12 C:IZQ803 4.1 26.2 1.0
C16 C:IZQ803 4.4 26.2 1.0
NE2 C:HIS525 4.4 33.4 1.0
CE2 C:TYR524 4.4 34.5 1.0
C20 C:IZQ803 4.5 49.4 1.0
C2 C:IZQ803 4.6 36.8 1.0
CD2 C:TYR524 4.6 39.4 1.0
C7 C:IZQ803 4.6 29.1 1.0
O C:HOH952 4.7 39.8 1.0
CE2 C:PHE696 4.8 37.1 1.0
CG1 C:ILE692 4.8 43.4 1.0
CD1 C:PHE696 4.8 38.5 1.0
CB C:ILE692 4.9 40.8 1.0
O C:HOH1012 4.9 52.8 1.0
C6 C:IZQ803 4.9 33.1 1.0

Chlorine binding site 4 out of 4 in 5sgz

Go back to Chlorine Binding Sites List in 5sgz
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(13),3,5,9,11-Pentaen-7-One


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(13),3,5,9,11-Pentaen-7-One within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl803

b:46.7
occ:1.00
 CL24 D:IZQ803 0.0 46.7 1.0
C23 D:IZQ803 1.7 54.8 1.0
C22 D:IZQ803 2.7 51.6 1.0
C18 D:IZQ803 2.7 51.0 1.0
C14 D:IZQ803 3.0 40.6 1.0
N13 D:IZQ803 3.5 38.8 1.0
N3 D:IZQ803 3.8 40.9 1.0
CZ D:PHE696 3.8 46.3 1.0
CE1 D:PHE696 3.8 42.8 1.0
N15 D:IZQ803 3.8 39.8 1.0
C8 D:IZQ803 3.8 36.6 1.0
CE1 D:HIS525 3.9 44.3 1.0
CG2 D:ILE692 3.9 47.4 1.0
C19 D:IZQ803 4.0 51.1 1.0
C21 D:IZQ803 4.0 50.6 1.0
CE2 D:TYR524 4.2 41.6 1.0
NE2 D:HIS525 4.3 47.5 1.0
C12 D:IZQ803 4.4 41.0 1.0
CD2 D:TYR524 4.4 43.6 1.0
C20 D:IZQ803 4.5 50.8 1.0
O D:HOH920 4.5 48.5 1.0
C16 D:IZQ803 4.6 30.8 1.0
CG1 D:ILE692 4.7 48.7 1.0
C2 D:IZQ803 4.7 44.5 1.0
C6 D:IZQ803 4.7 35.1 1.0
CB D:ILE692 4.9 48.4 1.0
C7 D:IZQ803 4.9 37.1 1.0
O D:HOH958 5.0 39.0 1.0
CE2 D:PHE696 5.0 40.2 1.0
CD1 D:PHE696 5.0 42.9 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 16:50:06 2024

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