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Chlorine in PDB 5sie: Crystal Structure of Human Phosphodiesterase 10 in Complex with 5- Chloro-8-Hydroxy-2-Methyl-1,4-Dihydropyrrolo[3,4-B]Indol-3-One

Enzymatic activity of Crystal Structure of Human Phosphodiesterase 10 in Complex with 5- Chloro-8-Hydroxy-2-Methyl-1,4-Dihydropyrrolo[3,4-B]Indol-3-One

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

Protein crystallography data

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

Resolution Low / High (Å) 43.64 / 2.12
Space group H 3
Cell size a, b, c (Å), α, β, γ (°) 135.08, 135.08, 235.206, 90, 90, 120
R / Rfree (%) 18.6 / 22

Other elements in 5sie:

The structure of Crystal Structure of Human Phosphodiesterase 10 in Complex with 5- Chloro-8-Hydroxy-2-Methyl-1,4-Dihydropyrrolo[3,4-B]Indol-3-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- Chloro-8-Hydroxy-2-Methyl-1,4-Dihydropyrrolo[3,4-B]Indol-3-One (pdb code 5sie). 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 5- Chloro-8-Hydroxy-2-Methyl-1,4-Dihydropyrrolo[3,4-B]Indol-3-One, PDB code: 5sie:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 5sie

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

b:62.1
occ:1.00
 CL14 A:JOF803 0.0 62.1 1.0
C8 A:JOF803 1.7 57.0 1.0
C3 A:JOF803 2.7 51.8 1.0
C13 A:JOF803 2.7 61.6 1.0
N7 A:JOF803 3.1 48.1 1.0
OH A:TYR693 3.3 41.8 1.0
CE A:MET713 3.5 93.2 1.0
O A:GLY725 3.5 43.4 1.0
OE1 A:GLN726 3.7 46.3 1.0
SD A:MET713 3.7 91.8 1.0
CB A:PHE729 3.9 40.6 1.0
C A:GLY725 4.0 43.6 1.0
C1 A:JOF803 4.0 52.3 1.0
C9 A:JOF803 4.0 55.2 1.0
CG A:MET713 4.0 76.6 1.0
CG A:PHE729 4.4 38.8 1.0
CZ A:TYR693 4.4 44.3 1.0
CD1 A:PHE729 4.4 38.6 1.0
C5 A:JOF803 4.5 45.0 1.0
N A:GLN726 4.5 42.9 1.0
C4 A:JOF803 4.5 57.8 1.0
CA A:GLY725 4.6 47.5 1.0
CA A:GLN726 4.8 42.4 1.0
CE2 A:PHE696 4.8 40.2 1.0
CD A:GLN726 4.8 44.9 1.0
C2 A:JOF803 4.9 45.9 1.0

Chlorine binding site 2 out of 4 in 5sie

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

b:58.4
occ:1.00
 CL14 B:JOF803 0.0 58.4 1.0
C8 B:JOF803 1.7 50.7 1.0
C3 B:JOF803 2.6 46.2 1.0
C13 B:JOF803 2.8 51.5 1.0
N7 B:JOF803 3.0 44.1 1.0
SD B:MET713 3.3 84.6 1.0
O B:GLY725 3.4 50.5 1.0
OH B:TYR693 3.5 41.3 1.0
OE1 B:GLN726 3.7 52.8 1.0
CB B:PHE729 3.7 39.4 1.0
C B:GLY725 3.9 52.7 1.0
C1 B:JOF803 4.0 46.2 1.0
C9 B:JOF803 4.1 50.9 1.0
CG B:PHE729 4.3 36.7 1.0
C5 B:JOF803 4.4 43.0 1.0
N B:GLN726 4.4 51.8 1.0
CD1 B:PHE729 4.5 39.3 1.0
C4 B:JOF803 4.5 50.5 1.0
CZ B:TYR693 4.5 41.5 1.0
CE B:MET713 4.6 87.6 1.0
CA B:GLY725 4.6 52.0 1.0
CA B:GLN726 4.7 49.5 1.0
CG B:MET713 4.8 65.5 1.0
CB B:MET713 4.8 57.2 1.0
CD B:GLN726 4.8 50.4 1.0
CA B:PHE729 4.8 37.0 1.0
C2 B:JOF803 4.9 44.0 1.0
CE2 B:PHE696 4.9 38.8 1.0
N B:PHE729 5.0 37.8 1.0

Chlorine binding site 3 out of 4 in 5sie

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

b:59.6
occ:1.00
 CL14 C:JOF803 0.0 59.6 1.0
C8 C:JOF803 1.7 54.1 1.0
C3 C:JOF803 2.7 45.9 1.0
C13 C:JOF803 2.7 57.2 1.0
N7 C:JOF803 3.1 47.0 1.0
O C:GLY725 3.5 50.4 1.0
OH C:TYR693 3.5 48.4 1.0
SD C:MET713 3.6 98.5 1.0
CB C:PHE729 3.7 40.8 1.0
OE1 C:GLN726 3.7 54.2 1.0
C C:GLY725 4.0 52.7 1.0
C1 C:JOF803 4.0 46.8 1.0
C9 C:JOF803 4.0 53.5 1.0
CG C:PHE729 4.2 38.1 1.0
CG C:MET713 4.4 83.1 1.0
C5 C:JOF803 4.4 40.9 1.0
CD1 C:PHE729 4.5 38.2 1.0
C4 C:JOF803 4.5 52.3 1.0
N C:GLN726 4.5 49.8 1.0
CZ C:TYR693 4.6 45.3 1.0
CA C:GLY725 4.6 58.8 1.0
CA C:GLN726 4.8 50.4 1.0
CA C:PHE729 4.8 41.9 1.0
CD C:GLN726 4.9 55.4 1.0
N C:PHE729 4.9 46.8 1.0
C2 C:JOF803 4.9 42.2 1.0
CE2 C:PHE696 4.9 39.4 1.0

Chlorine binding site 4 out of 4 in 5sie

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

b:70.9
occ:1.00
 CL14 D:JOF803 0.0 70.9 1.0
C8 D:JOF803 1.7 62.9 1.0
C3 D:JOF803 2.7 56.0 1.0
C13 D:JOF803 2.8 66.0 1.0
N7 D:JOF803 3.1 52.0 1.0
SD D:MET713 3.1 105.4 1.0
OH D:TYR693 3.4 57.8 1.0
O D:GLY725 3.7 59.2 1.0
CG D:MET713 3.8 87.9 1.0
CB D:PHE729 3.8 50.0 1.0
OE1 D:GLN726 4.0 65.8 1.0
C1 D:JOF803 4.0 59.0 1.0
C9 D:JOF803 4.1 61.0 1.0
C D:GLY725 4.2 59.5 1.0
CG D:PHE729 4.3 50.0 1.0
C5 D:JOF803 4.4 54.7 1.0
CZ D:TYR693 4.5 60.3 1.0
CD1 D:PHE729 4.5 49.7 1.0
C4 D:JOF803 4.6 60.7 1.0
CE2 D:PHE696 4.6 54.7 1.0
N D:GLN726 4.7 57.8 1.0
CE D:MET713 4.8 106.6 1.0
CB D:MET713 4.8 80.2 1.0
CA D:GLY725 4.8 64.0 1.0
C2 D:JOF803 4.9 53.9 1.0
CA D:PHE729 4.9 52.3 1.0
CA D:GLN726 4.9 61.8 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 16:52:19 2024

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