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Zinc in PDB 5skt: Crystal Structure of Human Phosphodiesterase 10 in Complex with 7- (Cyclopropylmethoxy)-2-Methyl-4-Pyrrolidin-1- Ylquinazoline:Hydrochloride

Enzymatic activity of Crystal Structure of Human Phosphodiesterase 10 in Complex with 7- (Cyclopropylmethoxy)-2-Methyl-4-Pyrrolidin-1- Ylquinazoline:Hydrochloride

All present enzymatic activity of Crystal Structure of Human Phosphodiesterase 10 in Complex with 7- (Cyclopropylmethoxy)-2-Methyl-4-Pyrrolidin-1- Ylquinazoline:Hydrochloride:
3.1.4.17;

Protein crystallography data

The structure of Crystal Structure of Human Phosphodiesterase 10 in Complex with 7- (Cyclopropylmethoxy)-2-Methyl-4-Pyrrolidin-1- Ylquinazoline:Hydrochloride, PDB code: 5skt 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) 43.53 / 2.02
Space group H 3
Cell size a, b, c (Å), α, β, γ (°) 135.334, 135.334, 235.333, 90, 90, 120
R / Rfree (%) 18.4 / 22.4

Other elements in 5skt:

The structure of Crystal Structure of Human Phosphodiesterase 10 in Complex with 7- (Cyclopropylmethoxy)-2-Methyl-4-Pyrrolidin-1- Ylquinazoline:Hydrochloride 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 7- (Cyclopropylmethoxy)-2-Methyl-4-Pyrrolidin-1- Ylquinazoline:Hydrochloride (pdb code 5skt). 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 7- (Cyclopropylmethoxy)-2-Methyl-4-Pyrrolidin-1- Ylquinazoline:Hydrochloride, PDB code: 5skt:
Jump to Zinc binding site number: 1; 2; 3; 4;

Zinc binding site 1 out of 4 in 5skt

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Zinc binding site 1 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 7- (Cyclopropylmethoxy)-2-Methyl-4-Pyrrolidin-1- Ylquinazoline:Hydrochloride


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 7- (Cyclopropylmethoxy)-2-Methyl-4-Pyrrolidin-1- Ylquinazoline:Hydrochloride within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn801

b:30.2
occ:1.00
 NE2 A:HIS529 2.1 30.3 1.0
NE2 A:HIS563 2.1 25.6 1.0
OD2 A:ASP564 2.1 27.5 1.0
OD1 A:ASP674 2.2 31.1 1.0
O A:HOH939 2.2 27.5 1.0
O A:HOH999 2.2 29.7 1.0
CD2 A:HIS563 3.0 25.5 1.0
CG A:ASP674 3.0 31.5 1.0
CD2 A:HIS529 3.1 28.9 1.0
CG A:ASP564 3.1 25.3 1.0
CE1 A:HIS529 3.2 27.9 1.0
CE1 A:HIS563 3.2 27.8 1.0
OD2 A:ASP674 3.3 36.1 1.0
OD1 A:ASP564 3.6 25.7 1.0
MG A:MG802 3.8 23.9 1.0
O A:HOH1012 4.0 24.8 1.0
CD2 A:HIS525 4.2 27.4 1.0
CG A:HIS563 4.2 25.1 1.0
O A:HOH946 4.2 34.8 1.0
CG A:HIS529 4.2 26.3 1.0
ND1 A:HIS563 4.2 24.6 1.0
ND1 A:HIS529 4.2 26.3 1.0
CB A:ASP564 4.3 24.5 1.0
CB A:ASP674 4.4 29.9 1.0
NE2 A:HIS525 4.5 28.2 1.0
O A:HOH925 4.6 18.6 1.0
CG2 A:VAL533 4.7 26.7 1.0
O A:ASP674 4.8 27.7 1.0
CA A:ASP674 4.9 26.0 1.0

Zinc binding site 2 out of 4 in 5skt

Go back to Zinc Binding Sites List in 5skt
Zinc binding site 2 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 7- (Cyclopropylmethoxy)-2-Methyl-4-Pyrrolidin-1- Ylquinazoline:Hydrochloride


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 7- (Cyclopropylmethoxy)-2-Methyl-4-Pyrrolidin-1- Ylquinazoline:Hydrochloride within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Zn801

b:28.8
occ:1.00
 NE2 B:HIS563 2.1 21.9 1.0
O B:HOH918 2.1 20.5 1.0
OD1 B:ASP674 2.1 23.1 1.0
O B:HOH963 2.1 30.0 1.0
OD2 B:ASP564 2.1 25.4 1.0
NE2 B:HIS529 2.1 23.0 1.0
CD2 B:HIS563 3.0 22.0 1.0
CG B:ASP674 3.0 25.7 1.0
CG B:ASP564 3.1 24.7 1.0
CD2 B:HIS529 3.1 25.5 1.0
CE1 B:HIS563 3.1 23.6 1.0
CE1 B:HIS529 3.2 24.9 1.0
OD2 B:ASP674 3.2 28.0 1.0
OD1 B:ASP564 3.6 24.9 1.0
MG B:MG802 3.7 21.9 1.0
O B:HOH1002 4.0 23.5 1.0
O B:HOH991 4.0 33.8 1.0
CD2 B:HIS525 4.1 26.0 1.0
CG B:HIS563 4.1 22.3 1.0
ND1 B:HIS563 4.2 22.8 1.0
CG B:HIS529 4.3 24.9 1.0
ND1 B:HIS529 4.3 22.2 1.0
CB B:ASP564 4.3 24.8 1.0
O B:HOH1019 4.3 49.8 1.0
CB B:ASP674 4.4 24.5 1.0
NE2 B:HIS525 4.4 27.3 1.0
O B:HOH955 4.5 22.6 1.0
CG2 B:VAL533 4.7 21.4 1.0
CA B:ASP674 4.9 24.1 1.0
O B:ASP674 4.9 23.6 1.0

Zinc binding site 3 out of 4 in 5skt

Go back to Zinc Binding Sites List in 5skt
Zinc binding site 3 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 7- (Cyclopropylmethoxy)-2-Methyl-4-Pyrrolidin-1- Ylquinazoline:Hydrochloride


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 7- (Cyclopropylmethoxy)-2-Methyl-4-Pyrrolidin-1- Ylquinazoline:Hydrochloride within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Zn801

b:30.5
occ:1.00
 O C:HOH940 1.9 20.3 1.0
NE2 C:HIS563 2.1 25.6 1.0
O C:HOH1007 2.1 36.0 1.0
OD2 C:ASP564 2.1 25.6 1.0
NE2 C:HIS529 2.1 26.5 1.0
OD1 C:ASP674 2.2 25.3 1.0
CD2 C:HIS563 3.0 23.6 1.0
CD2 C:HIS529 3.1 28.5 1.0
CG C:ASP674 3.1 29.2 1.0
CG C:ASP564 3.1 24.6 1.0
CE1 C:HIS563 3.2 25.7 1.0
CE1 C:HIS529 3.2 28.6 1.0
OD2 C:ASP674 3.3 32.5 1.0
OD1 C:ASP564 3.6 24.1 1.0
MG C:MG802 3.8 25.3 1.0
O C:HOH1019 4.0 24.9 1.0
CD2 C:HIS525 4.1 31.2 1.0
CG C:HIS563 4.1 24.4 1.0
ND1 C:HIS563 4.2 25.2 1.0
CG C:HIS529 4.2 30.1 1.0
O C:HOH985 4.3 38.7 1.0
ND1 C:HIS529 4.3 26.6 1.0
CB C:ASP564 4.3 23.6 1.0
NE2 C:HIS525 4.4 30.0 1.0
CB C:ASP674 4.4 28.8 1.0
O C:HOH967 4.6 29.2 1.0
CG2 C:VAL533 4.8 26.8 1.0
CA C:ASP674 4.8 28.5 1.0
O C:ASP674 4.9 27.6 1.0

Zinc binding site 4 out of 4 in 5skt

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Zinc binding site 4 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 7- (Cyclopropylmethoxy)-2-Methyl-4-Pyrrolidin-1- Ylquinazoline:Hydrochloride


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 7- (Cyclopropylmethoxy)-2-Methyl-4-Pyrrolidin-1- Ylquinazoline:Hydrochloride within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Zn801

b:37.4
occ:1.00
 O D:HOH951 2.1 27.2 1.0
NE2 D:HIS563 2.1 27.2 1.0
NE2 D:HIS529 2.1 38.3 1.0
OD2 D:ASP564 2.2 35.3 1.0
O D:HOH963 2.2 37.4 1.0
OD1 D:ASP674 2.3 30.4 1.0
CD2 D:HIS563 2.9 29.4 1.0
CG D:ASP564 3.1 31.8 1.0
CD2 D:HIS529 3.1 42.1 1.0
CG D:ASP674 3.2 35.1 1.0
CE1 D:HIS529 3.2 38.0 1.0
CE1 D:HIS563 3.3 29.7 1.0
OD2 D:ASP674 3.4 39.8 1.0
OD1 D:ASP564 3.6 31.9 1.0
MG D:MG802 3.8 34.9 1.0
O D:HOH960 4.1 42.0 1.0
O D:HOH987 4.1 30.4 1.0
CD2 D:HIS525 4.1 38.8 1.0
CG D:HIS563 4.2 27.5 1.0
CB D:ASP564 4.3 32.6 1.0
ND1 D:HIS529 4.3 33.9 1.0
CG D:HIS529 4.3 37.4 1.0
ND1 D:HIS563 4.3 31.0 1.0
NE2 D:HIS525 4.5 39.2 1.0
CB D:ASP674 4.5 32.6 1.0
O D:HOH925 4.6 32.0 1.0
CG2 D:VAL533 4.7 34.9 1.0
O D:ASP674 4.8 31.8 1.0
CA D:ASP674 4.9 31.4 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 07:41:27 2024

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