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Zinc in PDB 5shw: Crystal Structure of Human Phosphodiesterase 10 in Complex with (2- Phenyl-[1,2,4]Triazolo[1,5-A]Pyridin-7-Yl)Methanol

Enzymatic activity of Crystal Structure of Human Phosphodiesterase 10 in Complex with (2- Phenyl-[1,2,4]Triazolo[1,5-A]Pyridin-7-Yl)Methanol

All present enzymatic activity of Crystal Structure of Human Phosphodiesterase 10 in Complex with (2- Phenyl-[1,2,4]Triazolo[1,5-A]Pyridin-7-Yl)Methanol:
3.1.4.17;

Protein crystallography data

The structure of Crystal Structure of Human Phosphodiesterase 10 in Complex with (2- Phenyl-[1,2,4]Triazolo[1,5-A]Pyridin-7-Yl)Methanol, PDB code: 5shw was solved by C.Joseph, J.Benz, A.Flohr, M.G.Rudolph, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 43.69 / 2.19
Space group H 3
Cell size a, b, c (Å), α, β, γ (°) 134.933, 134.933, 235.56, 90, 90, 120
R / Rfree (%) 17.8 / 22.4

Other elements in 5shw:

The structure of Crystal Structure of Human Phosphodiesterase 10 in Complex with (2- Phenyl-[1,2,4]Triazolo[1,5-A]Pyridin-7-Yl)Methanol 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- Phenyl-[1,2,4]Triazolo[1,5-A]Pyridin-7-Yl)Methanol (pdb code 5shw). 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- Phenyl-[1,2,4]Triazolo[1,5-A]Pyridin-7-Yl)Methanol, PDB code: 5shw:
Jump to Zinc binding site number: 1; 2; 3; 4;

Zinc binding site 1 out of 4 in 5shw

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Zinc binding site 1 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with (2- Phenyl-[1,2,4]Triazolo[1,5-A]Pyridin-7-Yl)Methanol


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- Phenyl-[1,2,4]Triazolo[1,5-A]Pyridin-7-Yl)Methanol within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn801

b:38.6
occ:1.00
 OD2 A:ASP564 2.1 31.9 1.0
NE2 A:HIS563 2.1 32.5 1.0
NE2 A:HIS529 2.1 37.3 1.0
O A:HOH942 2.1 31.4 1.0
OD1 A:ASP674 2.2 36.2 1.0
O A:HOH962 2.4 38.5 1.0
CD2 A:HIS563 3.0 32.0 1.0
CG A:ASP674 3.1 33.6 1.0
CD2 A:HIS529 3.1 34.3 1.0
CE1 A:HIS529 3.1 37.4 1.0
CG A:ASP564 3.1 32.9 1.0
CE1 A:HIS563 3.2 32.6 1.0
OD2 A:ASP674 3.3 40.8 1.0
OD1 A:ASP564 3.7 30.7 1.0
MG A:MG802 3.8 31.8 1.0
O A:HOH977 4.1 29.6 1.0
CD2 A:HIS525 4.1 36.3 1.0
CG A:HIS563 4.2 32.9 1.0
ND1 A:HIS529 4.2 34.8 1.0
ND1 A:HIS563 4.2 31.5 1.0
CG A:HIS529 4.2 33.4 1.0
CB A:ASP564 4.3 32.1 1.0
O A:HOH983 4.4 48.4 1.0
O A:HOH956 4.4 37.7 1.0
CB A:ASP674 4.4 31.8 1.0
NE2 A:HIS525 4.5 34.9 1.0
O A:HOH943 4.6 29.3 1.0
CG2 A:VAL533 4.7 28.4 1.0
O A:ASP674 4.7 34.1 1.0
CA A:ASP674 4.8 34.1 1.0

Zinc binding site 2 out of 4 in 5shw

Go back to Zinc Binding Sites List in 5shw
Zinc binding site 2 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with (2- Phenyl-[1,2,4]Triazolo[1,5-A]Pyridin-7-Yl)Methanol


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- Phenyl-[1,2,4]Triazolo[1,5-A]Pyridin-7-Yl)Methanol within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Zn801

b:37.5
occ:1.00
 NE2 B:HIS563 2.1 29.9 1.0
O B:HOH949 2.1 23.7 1.0
NE2 B:HIS529 2.1 33.2 1.0
OD1 B:ASP674 2.1 34.8 1.0
O B:HOH967 2.2 40.2 1.0
OD2 B:ASP564 2.2 36.2 1.0
CD2 B:HIS563 3.0 30.4 1.0
CG B:ASP674 3.1 37.9 1.0
CE1 B:HIS563 3.1 32.3 1.0
CD2 B:HIS529 3.1 33.7 1.0
CE1 B:HIS529 3.1 33.9 1.0
CG B:ASP564 3.1 32.7 1.0
OD2 B:ASP674 3.3 37.6 1.0
OD1 B:ASP564 3.6 32.8 1.0
MG B:MG802 3.8 29.1 1.0
O B:HOH977 4.0 27.9 1.0
CD2 B:HIS525 4.0 37.9 1.0
O B:HOH937 4.2 40.5 1.0
ND1 B:HIS563 4.2 30.4 1.0
CG B:HIS563 4.2 29.8 1.0
ND1 B:HIS529 4.2 32.6 1.0
CG B:HIS529 4.2 30.9 1.0
CB B:ASP564 4.3 32.8 1.0
NE2 B:HIS525 4.4 37.3 1.0
CB B:ASP674 4.4 34.4 1.0
O B:HOH908 4.6 32.0 1.0
CG2 B:VAL533 4.7 34.0 1.0
CA B:ASP674 4.8 31.8 1.0
O B:ASP674 4.9 32.0 1.0

Zinc binding site 3 out of 4 in 5shw

Go back to Zinc Binding Sites List in 5shw
Zinc binding site 3 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with (2- Phenyl-[1,2,4]Triazolo[1,5-A]Pyridin-7-Yl)Methanol


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- Phenyl-[1,2,4]Triazolo[1,5-A]Pyridin-7-Yl)Methanol within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Zn801

b:40.8
occ:1.00
 O C:HOH910 2.0 29.1 1.0
OD2 C:ASP564 2.1 30.7 1.0
NE2 C:HIS529 2.1 33.1 1.0
O C:HOH979 2.1 42.5 1.0
OD1 C:ASP674 2.2 34.2 1.0
NE2 C:HIS563 2.2 34.9 1.0
CG C:ASP674 3.0 34.8 1.0
CD2 C:HIS563 3.0 34.0 1.0
CD2 C:HIS529 3.1 34.9 1.0
CE1 C:HIS529 3.1 37.5 1.0
CG C:ASP564 3.2 34.5 1.0
OD2 C:ASP674 3.2 35.2 1.0
CE1 C:HIS563 3.3 34.5 1.0
OD1 C:ASP564 3.7 32.3 1.0
MG C:MG802 3.8 34.2 1.0
O C:HOH991 4.1 34.8 1.0
CD2 C:HIS525 4.2 39.7 1.0
CG C:HIS563 4.2 32.5 1.0
ND1 C:HIS529 4.2 36.0 1.0
CG C:HIS529 4.2 35.0 1.0
CB C:ASP564 4.3 31.1 1.0
ND1 C:HIS563 4.3 30.9 1.0
CB C:ASP674 4.4 35.6 1.0
O C:HOH957 4.4 47.0 1.0
NE2 C:HIS525 4.5 42.7 1.0
O C:HOH934 4.7 31.9 1.0
CG2 C:VAL533 4.7 31.9 1.0
O C:ASP674 4.7 35.5 1.0
CA C:ASP674 4.8 35.3 1.0

Zinc binding site 4 out of 4 in 5shw

Go back to Zinc Binding Sites List in 5shw
Zinc binding site 4 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with (2- Phenyl-[1,2,4]Triazolo[1,5-A]Pyridin-7-Yl)Methanol


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- Phenyl-[1,2,4]Triazolo[1,5-A]Pyridin-7-Yl)Methanol within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Zn801

b:48.6
occ:1.00
 O D:HOH916 2.1 34.7 1.0
NE2 D:HIS563 2.1 41.2 1.0
OD2 D:ASP564 2.2 49.0 1.0
OD1 D:ASP674 2.2 46.4 1.0
NE2 D:HIS529 2.2 46.9 1.0
O D:HOH938 2.3 43.3 1.0
CD2 D:HIS563 2.9 43.6 1.0
CG D:ASP674 3.1 46.4 1.0
CG D:ASP564 3.1 40.7 1.0
CE1 D:HIS529 3.2 48.8 1.0
CD2 D:HIS529 3.2 48.4 1.0
CE1 D:HIS563 3.2 41.9 1.0
OD2 D:ASP674 3.3 51.3 1.0
OD1 D:ASP564 3.6 43.9 1.0
MG D:MG802 3.8 42.5 1.0
O D:HOH936 4.0 43.1 1.0
CG D:HIS563 4.2 38.5 1.0
O D:HOH917 4.2 51.8 1.0
CB D:ASP564 4.2 41.0 1.0
ND1 D:HIS563 4.3 38.7 1.0
CD2 D:HIS525 4.3 46.9 1.0
ND1 D:HIS529 4.3 46.1 1.0
CG D:HIS529 4.4 44.9 1.0
CB D:ASP674 4.5 47.1 1.0
O D:HOH910 4.6 44.0 1.0
NE2 D:HIS525 4.7 51.0 1.0
CG2 D:VAL533 4.7 50.2 1.0
O D:ASP674 4.8 43.7 1.0
CA D:ASP674 4.9 46.2 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 05:38:22 2024

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