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Chlorine in PDB 5sjk: Crystal Structure of Human Phosphodiesterase 10 in Complex with 5,8- Dichloro-2,3,4,9-Tetrahydropyrido[3,4-B]Indol-1-One

Enzymatic activity of Crystal Structure of Human Phosphodiesterase 10 in Complex with 5,8- Dichloro-2,3,4,9-Tetrahydropyrido[3,4-B]Indol-1-One

All present enzymatic activity of Crystal Structure of Human Phosphodiesterase 10 in Complex with 5,8- Dichloro-2,3,4,9-Tetrahydropyrido[3,4-B]Indol-1-One:
3.1.4.17;

Protein crystallography data

The structure of Crystal Structure of Human Phosphodiesterase 10 in Complex with 5,8- Dichloro-2,3,4,9-Tetrahydropyrido[3,4-B]Indol-1-One, PDB code: 5sjk was solved by C.Joseph, J.Benz, A.Flohr, E.Kyburz, M.G.Rudolph, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 43.38 / 2.24
Space group H 3
Cell size a, b, c (Å), α, β, γ (°) 134.878, 134.878, 234.027, 90, 90, 120
R / Rfree (%) 18.3 / 23.5

Other elements in 5sjk:

The structure of Crystal Structure of Human Phosphodiesterase 10 in Complex with 5,8- Dichloro-2,3,4,9-Tetrahydropyrido[3,4-B]Indol-1-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 5,8- Dichloro-2,3,4,9-Tetrahydropyrido[3,4-B]Indol-1-One (pdb code 5sjk). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 8 binding sites of Chlorine where determined in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 5,8- Dichloro-2,3,4,9-Tetrahydropyrido[3,4-B]Indol-1-One, PDB code: 5sjk:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Chlorine binding site 1 out of 8 in 5sjk

Go back to Chlorine Binding Sites List in 5sjk
Chlorine binding site 1 out of 8 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 5,8- Dichloro-2,3,4,9-Tetrahydropyrido[3,4-B]Indol-1-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 5,8- Dichloro-2,3,4,9-Tetrahydropyrido[3,4-B]Indol-1-One within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl803

b:64.7
occ:1.00
 CL10 A:K40803 0.0 64.7 1.0
C4 A:K40803 1.7 61.2 1.0
C9 A:K40803 2.7 57.5 1.0
C1 A:K40803 2.7 50.0 1.0
C6 A:K40803 3.3 49.2 1.0
C2 A:K40803 3.3 47.4 1.0
CD2 A:LEU675 3.8 36.3 1.0
O A:HOH1005 3.8 38.6 1.0
CZ A:PHE729 4.0 40.1 1.0
C13 A:K40803 4.0 61.9 1.0
CE1 A:PHE729 4.0 42.3 1.0
C3 A:K40803 4.1 49.4 1.0
CD2 A:LEU635 4.3 43.3 1.0
O A:HOH987 4.4 43.9 1.0
CD1 A:ILE692 4.5 47.3 1.0
C8 A:K40803 4.6 57.7 1.0
C5 A:K40803 4.6 48.5 1.0
C12 A:K40803 4.7 63.8 1.0
CE2 A:PHE729 4.9 36.2 1.0
N7 A:K40803 5.0 49.5 1.0

Chlorine binding site 2 out of 8 in 5sjk

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Chlorine binding site 2 out of 8 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 5,8- Dichloro-2,3,4,9-Tetrahydropyrido[3,4-B]Indol-1-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 5,8- Dichloro-2,3,4,9-Tetrahydropyrido[3,4-B]Indol-1-One within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl803

b:65.1
occ:1.00
 CL14 A:K40803 0.0 65.1 1.0
C8 A:K40803 1.8 57.7 1.0
C3 A:K40803 2.7 49.4 1.0
C13 A:K40803 2.8 61.9 1.0
N7 A:K40803 3.2 49.5 1.0
OE1 A:GLN726 3.3 40.7 1.0
OH A:TYR693 3.3 40.0 1.0
SD A:MET713 3.5 97.9 1.0
CB A:PHE729 3.6 38.0 1.0
CG A:PHE729 3.9 38.4 1.0
C1 A:K40803 4.0 50.0 1.0
O A:GLY725 4.1 42.9 1.0
C9 A:K40803 4.1 57.5 1.0
CD1 A:PHE729 4.1 39.8 1.0
CE A:MET713 4.2 86.6 1.0
CE2 A:PHE696 4.3 36.8 1.0
CZ A:TYR693 4.3 40.0 1.0
CD A:GLN726 4.5 40.9 1.0
C5 A:K40803 4.5 48.5 1.0
CG A:MET713 4.5 82.5 1.0
C A:GLY725 4.5 44.0 1.0
C4 A:K40803 4.6 61.2 1.0
CE1 A:TYR693 4.7 36.8 1.0
CD2 A:PHE729 4.8 36.6 1.0
CA A:GLN726 4.8 40.5 1.0
N A:GLN726 4.9 39.4 1.0
C2 A:K40803 4.9 47.4 1.0
CZ A:PHE696 5.0 37.9 1.0
CA A:PHE729 5.0 37.3 1.0

Chlorine binding site 3 out of 8 in 5sjk

Go back to Chlorine Binding Sites List in 5sjk
Chlorine binding site 3 out of 8 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 5,8- Dichloro-2,3,4,9-Tetrahydropyrido[3,4-B]Indol-1-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 5,8- Dichloro-2,3,4,9-Tetrahydropyrido[3,4-B]Indol-1-One within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl803

b:68.5
occ:1.00
 CL10 B:K40803 0.0 68.5 1.0
C4 B:K40803 1.8 60.5 1.0
C9 B:K40803 2.7 61.0 1.0
C1 B:K40803 2.8 53.3 1.0
C6 B:K40803 3.3 50.5 1.0
C2 B:K40803 3.4 49.4 1.0
CD2 B:LEU635 3.7 39.4 1.0
CE1 B:PHE729 3.9 38.5 1.0
C13 B:K40803 4.0 60.4 1.0
C3 B:K40803 4.1 50.9 1.0
CZ B:PHE729 4.2 34.2 1.0
CZ B:PHE696 4.5 33.7 1.0
C8 B:K40803 4.5 57.8 1.0
C5 B:K40803 4.7 50.0 1.0
CD1 B:PHE729 4.7 39.4 1.0
C12 B:K40803 4.8 50.2 1.0
CD2 B:LEU675 4.9 35.3 1.0

Chlorine binding site 4 out of 8 in 5sjk

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Chlorine binding site 4 out of 8 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 5,8- Dichloro-2,3,4,9-Tetrahydropyrido[3,4-B]Indol-1-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 5,8- Dichloro-2,3,4,9-Tetrahydropyrido[3,4-B]Indol-1-One within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl803

b:62.5
occ:1.00
 CL14 B:K40803 0.0 62.5 1.0
C8 B:K40803 1.7 57.8 1.0
C3 B:K40803 2.6 50.9 1.0
C13 B:K40803 2.8 60.4 1.0
N7 B:K40803 3.0 49.0 1.0
SD B:MET713 3.3 98.1 1.0
OE1 B:GLN726 3.4 43.4 1.0
OH B:TYR693 3.4 40.0 1.0
O B:GLY725 3.5 39.5 1.0
CB B:PHE729 3.5 39.2 1.0
C1 B:K40803 3.9 53.3 1.0
C B:GLY725 4.0 43.2 1.0
CG B:PHE729 4.0 37.2 1.0
C9 B:K40803 4.1 61.0 1.0
C5 B:K40803 4.3 50.0 1.0
CD1 B:PHE729 4.3 39.4 1.0
N B:GLN726 4.4 43.9 1.0
CZ B:TYR693 4.5 41.1 1.0
CE B:MET713 4.5 92.5 1.0
CA B:GLN726 4.5 41.6 1.0
CG B:MET713 4.5 76.7 1.0
C4 B:K40803 4.5 60.5 1.0
CD B:GLN726 4.6 45.0 1.0
CE2 B:PHE696 4.7 35.2 1.0
CA B:PHE729 4.8 36.3 1.0
C2 B:K40803 4.8 49.4 1.0
CA B:GLY725 4.9 47.2 1.0
CD2 B:PHE729 4.9 36.8 1.0

Chlorine binding site 5 out of 8 in 5sjk

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Chlorine binding site 5 out of 8 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 5,8- Dichloro-2,3,4,9-Tetrahydropyrido[3,4-B]Indol-1-One


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 5,8- Dichloro-2,3,4,9-Tetrahydropyrido[3,4-B]Indol-1-One within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl803

b:71.2
occ:1.00
 CL10 C:K40803 0.0 71.2 1.0
C4 C:K40803 1.7 61.6 1.0
C9 C:K40803 2.7 61.8 1.0
C1 C:K40803 2.8 55.2 1.0
C6 C:K40803 3.3 56.2 1.0
C2 C:K40803 3.3 52.4 1.0
CE1 C:PHE729 3.8 41.3 1.0
CD2 C:LEU635 3.8 46.1 1.0
C13 C:K40803 4.0 64.7 1.0
C3 C:K40803 4.1 54.7 1.0
CZ C:PHE729 4.1 37.6 1.0
CD1 C:PHE729 4.5 34.9 1.0
C8 C:K40803 4.5 61.3 1.0
CZ C:PHE696 4.5 35.4 1.0
O C:HOH1039 4.6 46.5 1.0
C5 C:K40803 4.7 47.7 1.0
C12 C:K40803 4.8 49.1 1.0
CD2 C:LEU675 4.9 39.1 1.0
O C:HOH1019 4.9 53.6 1.0

Chlorine binding site 6 out of 8 in 5sjk

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Chlorine binding site 6 out of 8 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 5,8- Dichloro-2,3,4,9-Tetrahydropyrido[3,4-B]Indol-1-One


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Crystal Structure of Human Phosphodiesterase 10 in Complex with 5,8- Dichloro-2,3,4,9-Tetrahydropyrido[3,4-B]Indol-1-One within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl803

b:72.3
occ:1.00
 CL14 C:K40803 0.0 72.3 1.0
C8 C:K40803 1.7 61.3 1.0
C3 C:K40803 2.7 54.7 1.0
C13 C:K40803 2.7 64.7 1.0
SD C:MET713 3.1 116.5 1.0
N7 C:K40803 3.2 53.6 1.0
NE2 C:GLN726 3.2 44.1 1.0
OH C:TYR693 3.3 43.8 1.0
O C:GLY725 3.4 48.5 1.0
CB C:PHE729 3.5 44.6 1.0
C C:GLY725 3.8 48.6 1.0
CG C:MET713 3.9 85.4 1.0
C9 C:K40803 4.0 61.8 1.0
C1 C:K40803 4.0 55.2 1.0
CG C:PHE729 4.1 37.5 1.0
N C:GLN726 4.4 43.5 1.0
CZ C:TYR693 4.4 46.3 1.0
CD1 C:PHE729 4.5 34.9 1.0
C4 C:K40803 4.5 61.6 1.0
CA C:GLN726 4.5 47.4 1.0
CD C:GLN726 4.5 48.3 1.0
C5 C:K40803 4.5 47.7 1.0
CA C:GLY725 4.6 58.1 1.0
CE C:MET713 4.6 109.2 1.0
CE2 C:PHE696 4.6 37.7 1.0
CA C:PHE729 4.7 41.9 1.0
N C:PHE729 4.9 46.7 1.0
C2 C:K40803 4.9 52.4 1.0
CD2 C:PHE729 4.9 38.9 1.0

Chlorine binding site 7 out of 8 in 5sjk

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Chlorine binding site 7 out of 8 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 5,8- Dichloro-2,3,4,9-Tetrahydropyrido[3,4-B]Indol-1-One


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Crystal Structure of Human Phosphodiesterase 10 in Complex with 5,8- Dichloro-2,3,4,9-Tetrahydropyrido[3,4-B]Indol-1-One within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl803

b:82.5
occ:1.00
 CL10 D:K40803 0.0 82.5 1.0
C4 D:K40803 1.7 76.9 1.0
C9 D:K40803 2.7 77.9 1.0
C1 D:K40803 2.8 69.6 1.0
C2 D:K40803 3.4 66.8 1.0
C6 D:K40803 3.5 64.9 1.0
CD2 D:LEU635 3.5 60.0 1.0
C13 D:K40803 4.0 81.8 1.0
C3 D:K40803 4.1 64.9 1.0
CE1 D:PHE729 4.1 48.7 1.0
CZ D:PHE696 4.5 55.4 1.0
C8 D:K40803 4.5 73.7 1.0
CZ D:PHE729 4.7 51.4 1.0
CD1 D:PHE729 4.8 50.1 1.0
C5 D:K40803 4.8 67.4 1.0
CG D:LEU635 4.9 58.8 1.0
C12 D:K40803 4.9 62.4 1.0

Chlorine binding site 8 out of 8 in 5sjk

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Chlorine binding site 8 out of 8 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 5,8- Dichloro-2,3,4,9-Tetrahydropyrido[3,4-B]Indol-1-One


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of Crystal Structure of Human Phosphodiesterase 10 in Complex with 5,8- Dichloro-2,3,4,9-Tetrahydropyrido[3,4-B]Indol-1-One within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl803

b:79.2
occ:1.00
 CL14 D:K40803 0.0 79.2 1.0
C8 D:K40803 1.7 73.7 1.0
C3 D:K40803 2.7 64.9 1.0
C13 D:K40803 2.7 81.8 1.0
N7 D:K40803 3.1 59.8 1.0
OH D:TYR693 3.2 68.1 1.0
SD D:MET713 3.3 112.3 1.0
CB D:PHE729 3.5 53.1 1.0
OE1 D:GLN726 3.5 69.0 1.0
O D:GLY725 3.7 49.5 1.0
C1 D:K40803 4.0 69.6 1.0
CG D:PHE729 4.0 50.4 1.0
CG D:MET713 4.0 97.4 1.0
C9 D:K40803 4.0 77.9 1.0
C D:GLY725 4.1 56.0 1.0
CZ D:TYR693 4.3 65.6 1.0
CE D:MET713 4.3 107.9 1.0
N D:GLN726 4.4 57.1 1.0
CA D:GLN726 4.5 63.5 1.0
C5 D:K40803 4.5 67.4 1.0
CE2 D:PHE696 4.5 54.5 1.0
CD1 D:PHE729 4.5 50.1 1.0
C4 D:K40803 4.5 76.9 1.0
CD D:GLN726 4.7 66.9 1.0
CD2 D:PHE729 4.7 50.5 1.0
CE1 D:TYR693 4.8 66.7 1.0
CA D:PHE729 4.9 53.6 1.0
C2 D:K40803 4.9 66.8 1.0
CA D:GLY725 5.0 62.6 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 16:55:48 2024

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