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Zinc in PDB 5sh3: Crystal Structure of Human Phosphodiesterase 10 in Complex with 2,3- Dimethyl-6-[2-(2-Methyl-5-Pyrrolidin-1-Yl-1,2,4-Triazol-3-Yl)Ethyl]- 8-Methylsulfonylimidazo[1,2-B]Pyridazine

Enzymatic activity of Crystal Structure of Human Phosphodiesterase 10 in Complex with 2,3- Dimethyl-6-[2-(2-Methyl-5-Pyrrolidin-1-Yl-1,2,4-Triazol-3-Yl)Ethyl]- 8-Methylsulfonylimidazo[1,2-B]Pyridazine

All present enzymatic activity of Crystal Structure of Human Phosphodiesterase 10 in Complex with 2,3- Dimethyl-6-[2-(2-Methyl-5-Pyrrolidin-1-Yl-1,2,4-Triazol-3-Yl)Ethyl]- 8-Methylsulfonylimidazo[1,2-B]Pyridazine:
3.1.4.17;

Protein crystallography data

The structure of Crystal Structure of Human Phosphodiesterase 10 in Complex with 2,3- Dimethyl-6-[2-(2-Methyl-5-Pyrrolidin-1-Yl-1,2,4-Triazol-3-Yl)Ethyl]- 8-Methylsulfonylimidazo[1,2-B]Pyridazine, PDB code: 5sh3 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) 43.64 / 1.98
Space group H 3
Cell size a, b, c (Å), α, β, γ (°) 135.337, 135.337, 235.108, 90, 90, 120
R / Rfree (%) 17.1 / 22.2

Other elements in 5sh3:

The structure of Crystal Structure of Human Phosphodiesterase 10 in Complex with 2,3- Dimethyl-6-[2-(2-Methyl-5-Pyrrolidin-1-Yl-1,2,4-Triazol-3-Yl)Ethyl]- 8-Methylsulfonylimidazo[1,2-B]Pyridazine also contains other interesting chemical elements:

Magnesium (Mg) 4 atoms

Zinc Binding Sites:

The binding sites of Zinc atom in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 2,3- Dimethyl-6-[2-(2-Methyl-5-Pyrrolidin-1-Yl-1,2,4-Triazol-3-Yl)Ethyl]- 8-Methylsulfonylimidazo[1,2-B]Pyridazine (pdb code 5sh3). 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 2,3- Dimethyl-6-[2-(2-Methyl-5-Pyrrolidin-1-Yl-1,2,4-Triazol-3-Yl)Ethyl]- 8-Methylsulfonylimidazo[1,2-B]Pyridazine, PDB code: 5sh3:
Jump to Zinc binding site number: 1; 2; 3; 4;

Zinc binding site 1 out of 4 in 5sh3

Go back to Zinc Binding Sites List in 5sh3
Zinc binding site 1 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 2,3- Dimethyl-6-[2-(2-Methyl-5-Pyrrolidin-1-Yl-1,2,4-Triazol-3-Yl)Ethyl]- 8-Methylsulfonylimidazo[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 2,3- Dimethyl-6-[2-(2-Methyl-5-Pyrrolidin-1-Yl-1,2,4-Triazol-3-Yl)Ethyl]- 8-Methylsulfonylimidazo[1,2-B]Pyridazine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn801

b:29.9
occ:1.00
 O A:HOH989 2.1 24.8 1.0
OD2 A:ASP564 2.1 26.2 1.0
NE2 A:HIS563 2.2 26.0 1.0
O A:HOH988 2.2 33.0 1.0
NE2 A:HIS529 2.2 29.8 1.0
OD1 A:ASP674 2.2 27.1 1.0
CD2 A:HIS563 3.0 25.9 1.0
CE1 A:HIS529 3.1 25.7 1.0
CG A:ASP564 3.1 27.1 1.0
CG A:ASP674 3.1 27.0 1.0
CD2 A:HIS529 3.2 25.5 1.0
CE1 A:HIS563 3.2 30.0 1.0
OD2 A:ASP674 3.4 30.2 1.0
OD1 A:ASP564 3.6 26.2 1.0
MG A:MG802 3.8 25.8 1.0
CD2 A:HIS525 4.0 32.0 1.0
O A:HOH1021 4.1 24.6 1.0
CG A:HIS563 4.2 24.2 1.0
ND1 A:HIS529 4.3 26.2 1.0
ND1 A:HIS563 4.3 26.1 1.0
O A:HOH920 4.3 36.9 1.0
CG A:HIS529 4.3 27.8 1.0
CB A:ASP564 4.3 26.3 1.0
NE2 A:HIS525 4.3 30.1 1.0
CB A:ASP674 4.5 24.3 1.0
O A:HOH947 4.6 21.9 1.0
CG2 A:VAL533 4.7 24.2 1.0
O A:ASP674 4.9 26.4 1.0
CA A:ASP674 4.9 25.1 1.0

Zinc binding site 2 out of 4 in 5sh3

Go back to Zinc Binding Sites List in 5sh3
Zinc binding site 2 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 2,3- Dimethyl-6-[2-(2-Methyl-5-Pyrrolidin-1-Yl-1,2,4-Triazol-3-Yl)Ethyl]- 8-Methylsulfonylimidazo[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 2,3- Dimethyl-6-[2-(2-Methyl-5-Pyrrolidin-1-Yl-1,2,4-Triazol-3-Yl)Ethyl]- 8-Methylsulfonylimidazo[1,2-B]Pyridazine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Zn801

b:28.2
occ:1.00
 O B:HOH978 2.1 19.0 1.0
OD1 B:ASP674 2.1 24.9 1.0
NE2 B:HIS563 2.2 22.7 1.0
NE2 B:HIS529 2.2 21.8 1.0
OD2 B:ASP564 2.2 24.1 1.0
O B:HOH966 2.4 33.0 1.0
CD2 B:HIS563 3.1 22.6 1.0
CG B:ASP674 3.1 26.2 1.0
CD2 B:HIS529 3.1 25.2 1.0
CG B:ASP564 3.2 23.1 1.0
CE1 B:HIS529 3.2 24.2 1.0
CE1 B:HIS563 3.2 21.4 1.0
OD2 B:ASP674 3.3 23.6 1.0
OD1 B:ASP564 3.6 23.8 1.0
MG B:MG802 3.8 23.7 1.0
CD2 B:HIS525 4.0 23.1 1.0
O B:HOH1013 4.0 21.3 1.0
O B:HOH945 4.1 33.1 1.0
CG B:HIS563 4.2 21.8 1.0
ND1 B:HIS529 4.3 19.8 1.0
CG B:HIS529 4.3 24.5 1.0
ND1 B:HIS563 4.3 20.3 1.0
CB B:ASP564 4.3 21.0 1.0
NE2 B:HIS525 4.3 28.5 1.0
CB B:ASP674 4.4 25.5 1.0
CG2 B:VAL533 4.6 21.7 1.0
O B:HOH958 4.7 24.2 1.0
CA B:ASP674 4.8 23.2 1.0
O B:HOH1067 4.9 45.0 1.0
O B:ASP674 5.0 22.6 1.0

Zinc binding site 3 out of 4 in 5sh3

Go back to Zinc Binding Sites List in 5sh3
Zinc binding site 3 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 2,3- Dimethyl-6-[2-(2-Methyl-5-Pyrrolidin-1-Yl-1,2,4-Triazol-3-Yl)Ethyl]- 8-Methylsulfonylimidazo[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 2,3- Dimethyl-6-[2-(2-Methyl-5-Pyrrolidin-1-Yl-1,2,4-Triazol-3-Yl)Ethyl]- 8-Methylsulfonylimidazo[1,2-B]Pyridazine within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Zn801

b:29.7
occ:1.00
 O C:HOH927 2.0 24.6 1.0
NE2 C:HIS529 2.2 23.8 1.0
OD1 C:ASP674 2.2 23.9 1.0
OD2 C:ASP564 2.2 26.1 1.0
NE2 C:HIS563 2.2 23.8 1.0
O C:HOH1002 2.4 34.9 1.0
CD2 C:HIS563 3.1 22.0 1.0
CG C:ASP674 3.1 24.0 1.0
CD2 C:HIS529 3.1 24.9 1.0
CG C:ASP564 3.2 25.0 1.0
CE1 C:HIS529 3.3 26.2 1.0
OD2 C:ASP674 3.3 28.3 1.0
CE1 C:HIS563 3.3 22.7 1.0
OD1 C:ASP564 3.6 23.7 1.0
MG C:MG802 3.8 25.6 1.0
CD2 C:HIS525 4.0 26.2 1.0
O C:HOH921 4.2 38.3 1.0
O C:HOH1034 4.2 23.3 1.0
CG C:HIS563 4.2 25.1 1.0
CG C:HIS529 4.3 23.9 1.0
CB C:ASP564 4.3 25.8 1.0
ND1 C:HIS529 4.3 21.7 1.0
ND1 C:HIS563 4.4 27.7 1.0
NE2 C:HIS525 4.4 29.3 1.0
CB C:ASP674 4.4 21.6 1.0
O C:HOH943 4.6 26.5 1.0
O C:HOH1045 4.6 41.4 1.0
CG2 C:VAL533 4.7 24.7 1.0
CA C:ASP674 4.8 26.6 1.0
O C:ASP674 4.9 23.7 1.0

Zinc binding site 4 out of 4 in 5sh3

Go back to Zinc Binding Sites List in 5sh3
Zinc binding site 4 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 2,3- Dimethyl-6-[2-(2-Methyl-5-Pyrrolidin-1-Yl-1,2,4-Triazol-3-Yl)Ethyl]- 8-Methylsulfonylimidazo[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 2,3- Dimethyl-6-[2-(2-Methyl-5-Pyrrolidin-1-Yl-1,2,4-Triazol-3-Yl)Ethyl]- 8-Methylsulfonylimidazo[1,2-B]Pyridazine within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Zn801

b:35.9
occ:1.00
 O D:HOH942 2.0 25.1 1.0
NE2 D:HIS563 2.1 25.9 1.0
NE2 D:HIS529 2.2 36.5 1.0
O D:HOH951 2.2 32.7 1.0
OD2 D:ASP564 2.3 33.2 1.0
OD1 D:ASP674 2.3 27.1 1.0
CD2 D:HIS563 2.9 28.6 1.0
CE1 D:HIS529 3.1 36.5 1.0
CG D:ASP674 3.1 29.4 1.0
CG D:ASP564 3.1 30.9 1.0
CD2 D:HIS529 3.2 39.9 1.0
CE1 D:HIS563 3.2 28.7 1.0
OD2 D:ASP674 3.3 32.1 1.0
OD1 D:ASP564 3.6 31.3 1.0
MG D:MG802 3.8 35.1 1.0
O D:HOH910 4.0 39.6 1.0
CD2 D:HIS525 4.0 33.8 1.0
O D:HOH970 4.1 27.8 1.0
CG D:HIS563 4.2 24.3 1.0
ND1 D:HIS529 4.2 32.6 1.0
CG D:HIS529 4.3 35.8 1.0
ND1 D:HIS563 4.3 27.3 1.0
CB D:ASP564 4.3 29.5 1.0
NE2 D:HIS525 4.4 39.5 1.0
CB D:ASP674 4.5 29.7 1.0
O D:HOH913 4.6 33.7 1.0
CG2 D:VAL533 4.8 37.6 1.0
O D:ASP674 4.8 30.1 1.0
CA D:ASP674 4.9 28.4 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 05:22:59 2024

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