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Zinc in PDB 5shl: Crystal Structure of Human Phosphodiesterase 10 in Complex with 6- Chloro-2,3-Dimethyl-8-Pyrrolidin-1-Ylimidazo[1,2-B]Pyridazine

Enzymatic activity of Crystal Structure of Human Phosphodiesterase 10 in Complex with 6- Chloro-2,3-Dimethyl-8-Pyrrolidin-1-Ylimidazo[1,2-B]Pyridazine

All present enzymatic activity of Crystal Structure of Human Phosphodiesterase 10 in Complex with 6- Chloro-2,3-Dimethyl-8-Pyrrolidin-1-Ylimidazo[1,2-B]Pyridazine:
3.1.4.17;

Protein crystallography data

The structure of Crystal Structure of Human Phosphodiesterase 10 in Complex with 6- Chloro-2,3-Dimethyl-8-Pyrrolidin-1-Ylimidazo[1,2-B]Pyridazine, PDB code: 5shl 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) 43.45 / 2.35
Space group H 3
Cell size a, b, c (Å), α, β, γ (°) 135.094, 135.094, 234.437, 90, 90, 120
R / Rfree (%) 17.5 / 23.7

Other elements in 5shl:

The structure of Crystal Structure of Human Phosphodiesterase 10 in Complex with 6- Chloro-2,3-Dimethyl-8-Pyrrolidin-1-Ylimidazo[1,2-B]Pyridazine also contains other interesting chemical elements:

Chlorine (Cl) 4 atoms
Magnesium (Mg) 4 atoms

Zinc Binding Sites:

The binding sites of Zinc atom in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 6- Chloro-2,3-Dimethyl-8-Pyrrolidin-1-Ylimidazo[1,2-B]Pyridazine (pdb code 5shl). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 4 binding sites of Zinc where determined in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 6- Chloro-2,3-Dimethyl-8-Pyrrolidin-1-Ylimidazo[1,2-B]Pyridazine, PDB code: 5shl:
Jump to Zinc binding site number: 1; 2; 3; 4;

Zinc binding site 1 out of 4 in 5shl

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Zinc binding site 1 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 6- Chloro-2,3-Dimethyl-8-Pyrrolidin-1-Ylimidazo[1,2-B]Pyridazine


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Crystal Structure of Human Phosphodiesterase 10 in Complex with 6- Chloro-2,3-Dimethyl-8-Pyrrolidin-1-Ylimidazo[1,2-B]Pyridazine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn801

b:46.8
occ:1.00
 OD2 A:ASP564 2.1 41.7 1.0
O A:HOH932 2.1 37.7 1.0
NE2 A:HIS563 2.2 34.9 1.0
NE2 A:HIS529 2.2 41.0 1.0
OD1 A:ASP674 2.2 53.3 1.0
O A:HOH921 2.3 37.6 1.0
CG A:ASP674 3.0 46.0 1.0
CD2 A:HIS563 3.1 34.9 1.0
CD2 A:HIS529 3.1 37.1 1.0
CE1 A:HIS563 3.1 43.5 1.0
CE1 A:HIS529 3.1 40.0 1.0
CG A:ASP564 3.1 40.9 1.0
OD2 A:ASP674 3.2 54.5 1.0
OD1 A:ASP564 3.7 40.5 1.0
MG A:MG802 3.9 39.4 1.0
O A:HOH949 4.1 37.4 1.0
CD2 A:HIS525 4.1 41.7 1.0
O A:HOH947 4.2 50.2 1.0
ND1 A:HIS563 4.2 37.0 1.0
ND1 A:HIS529 4.2 44.4 1.0
CG A:HIS563 4.2 38.0 1.0
CG A:HIS529 4.3 38.5 1.0
NE2 A:HIS525 4.3 42.7 1.0
CB A:ASP564 4.3 36.7 1.0
CB A:ASP674 4.4 43.4 1.0
O A:HOH914 4.6 31.0 1.0
CG2 A:VAL533 4.7 35.6 1.0
CA A:ASP674 4.9 41.0 1.0
O A:ASP674 5.0 40.7 1.0

Zinc binding site 2 out of 4 in 5shl

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Zinc binding site 2 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 6- Chloro-2,3-Dimethyl-8-Pyrrolidin-1-Ylimidazo[1,2-B]Pyridazine


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Crystal Structure of Human Phosphodiesterase 10 in Complex with 6- Chloro-2,3-Dimethyl-8-Pyrrolidin-1-Ylimidazo[1,2-B]Pyridazine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Zn801

b:45.3
occ:1.00
 OD2 B:ASP564 2.1 45.2 1.0
NE2 B:HIS563 2.1 37.0 1.0
NE2 B:HIS529 2.2 35.2 1.0
O B:HOH933 2.2 27.6 1.0
OD1 B:ASP674 2.2 44.6 1.0
O B:HOH950 2.4 38.1 1.0
CG B:ASP674 3.0 40.2 1.0
CD2 B:HIS563 3.1 37.7 1.0
CG B:ASP564 3.1 39.4 1.0
CE1 B:HIS529 3.1 37.4 1.0
CE1 B:HIS563 3.2 39.7 1.0
CD2 B:HIS529 3.2 35.8 1.0
OD2 B:ASP674 3.2 42.5 1.0
OD1 B:ASP564 3.6 43.9 1.0
MG B:MG802 3.8 35.5 1.0
O B:HOH956 4.0 29.2 1.0
O B:HOH943 4.1 40.7 1.0
CG B:HIS563 4.2 35.9 1.0
CD2 B:HIS525 4.2 42.2 1.0
ND1 B:HIS529 4.2 38.9 1.0
ND1 B:HIS563 4.2 37.6 1.0
CG B:HIS529 4.3 36.8 1.0
CB B:ASP564 4.4 38.2 1.0
CB B:ASP674 4.4 39.2 1.0
NE2 B:HIS525 4.5 40.7 1.0
O B:HOH924 4.6 35.4 1.0
CG2 B:VAL533 4.8 33.3 1.0
CA B:ASP674 4.8 36.6 1.0
O B:ASP674 5.0 40.9 1.0

Zinc binding site 3 out of 4 in 5shl

Go back to Zinc Binding Sites List in 5shl
Zinc binding site 3 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 6- Chloro-2,3-Dimethyl-8-Pyrrolidin-1-Ylimidazo[1,2-B]Pyridazine


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 3 of Crystal Structure of Human Phosphodiesterase 10 in Complex with 6- Chloro-2,3-Dimethyl-8-Pyrrolidin-1-Ylimidazo[1,2-B]Pyridazine within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Zn801

b:46.0
occ:1.00
 O C:HOH920 2.0 36.4 1.0
OD1 C:ASP674 2.1 46.8 1.0
NE2 C:HIS529 2.1 39.6 1.0
OD2 C:ASP564 2.2 39.8 1.0
NE2 C:HIS563 2.2 35.3 1.0
O C:HOH928 2.3 47.7 1.0
CG C:ASP674 3.0 41.1 1.0
CE1 C:HIS529 3.1 39.2 1.0
CD2 C:HIS563 3.1 35.1 1.0
CD2 C:HIS529 3.2 39.5 1.0
OD2 C:ASP674 3.2 40.9 1.0
CE1 C:HIS563 3.2 37.2 1.0
CG C:ASP564 3.3 39.2 1.0
MG C:MG802 3.7 38.7 1.0
OD1 C:ASP564 3.9 42.5 1.0
CD2 C:HIS525 4.1 45.1 1.0
ND1 C:HIS529 4.2 37.4 1.0
O C:HOH953 4.3 37.5 1.0
CG C:HIS529 4.3 36.1 1.0
CG C:HIS563 4.3 34.3 1.0
ND1 C:HIS563 4.3 35.0 1.0
CB C:ASP674 4.4 41.4 1.0
NE2 C:HIS525 4.4 46.4 1.0
CB C:ASP564 4.4 37.7 1.0
O C:HOH957 4.5 58.5 1.0
O C:HOH930 4.6 36.8 1.0
CA C:ASP674 4.7 42.5 1.0
O C:ASP674 4.8 45.8 1.0
CG2 C:VAL533 4.9 33.5 1.0

Zinc binding site 4 out of 4 in 5shl

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Zinc binding site 4 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 6- Chloro-2,3-Dimethyl-8-Pyrrolidin-1-Ylimidazo[1,2-B]Pyridazine


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 4 of Crystal Structure of Human Phosphodiesterase 10 in Complex with 6- Chloro-2,3-Dimethyl-8-Pyrrolidin-1-Ylimidazo[1,2-B]Pyridazine within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Zn801

b:62.5
occ:1.00
 O D:HOH916 2.0 44.3 1.0
NE2 D:HIS563 2.0 48.0 1.0
OD2 D:ASP564 2.1 62.8 1.0
OD1 D:ASP674 2.3 56.9 1.0
NE2 D:HIS529 2.3 53.8 1.0
O D:HOH915 2.5 40.1 1.0
CD2 D:HIS563 2.9 52.6 1.0
CE1 D:HIS563 3.1 48.1 1.0
CG D:ASP564 3.1 59.3 1.0
CD2 D:HIS529 3.2 61.1 1.0
CE1 D:HIS529 3.4 58.1 1.0
CG D:ASP674 3.4 58.1 1.0
OD1 D:ASP564 3.7 60.7 1.0
MG D:MG802 3.7 59.0 1.0
OD2 D:ASP674 3.9 71.5 1.0
O D:HOH913 4.0 45.5 1.0
CG D:HIS563 4.1 47.0 1.0
ND1 D:HIS563 4.1 46.9 1.0
CB D:ASP564 4.1 57.4 1.0
CD2 D:HIS525 4.3 66.6 1.0
O D:HOH910 4.4 56.9 1.0
CG D:HIS529 4.4 57.2 1.0
ND1 D:HIS529 4.4 60.1 1.0
CB D:ASP674 4.6 62.0 1.0
O D:HOH902 4.7 55.9 1.0
NE2 D:HIS525 4.7 64.9 1.0
CG2 D:VAL533 4.8 59.1 1.0
O D:ASP674 4.8 69.9 1.0
CA D:ASP674 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: Mon Oct 28 05:31:00 2024

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