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Zinc in PDB 5sgs: Crystal Structure of Human Phosphodiesterase 10 in Complex with 2- Methyl-3-[2-(1-Pyridin-2-Ylpyrrolidin-3-Yl)Ethyl]Quinoxaline

Enzymatic activity of Crystal Structure of Human Phosphodiesterase 10 in Complex with 2- Methyl-3-[2-(1-Pyridin-2-Ylpyrrolidin-3-Yl)Ethyl]Quinoxaline

All present enzymatic activity of Crystal Structure of Human Phosphodiesterase 10 in Complex with 2- Methyl-3-[2-(1-Pyridin-2-Ylpyrrolidin-3-Yl)Ethyl]Quinoxaline:
3.1.4.17;

Protein crystallography data

The structure of Crystal Structure of Human Phosphodiesterase 10 in Complex with 2- Methyl-3-[2-(1-Pyridin-2-Ylpyrrolidin-3-Yl)Ethyl]Quinoxaline, PDB code: 5sgs 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) 43.81 / 2.03
Space group H 3
Cell size a, b, c (Å), α, β, γ (°) 135.702, 135.702, 236.064, 90, 90, 120
R / Rfree (%) 17.7 / 22.5

Other elements in 5sgs:

The structure of Crystal Structure of Human Phosphodiesterase 10 in Complex with 2- Methyl-3-[2-(1-Pyridin-2-Ylpyrrolidin-3-Yl)Ethyl]Quinoxaline 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- Methyl-3-[2-(1-Pyridin-2-Ylpyrrolidin-3-Yl)Ethyl]Quinoxaline (pdb code 5sgs). 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- Methyl-3-[2-(1-Pyridin-2-Ylpyrrolidin-3-Yl)Ethyl]Quinoxaline, PDB code: 5sgs:
Jump to Zinc binding site number: 1; 2; 3; 4;

Zinc binding site 1 out of 4 in 5sgs

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Zinc binding site 1 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 2- Methyl-3-[2-(1-Pyridin-2-Ylpyrrolidin-3-Yl)Ethyl]Quinoxaline


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- Methyl-3-[2-(1-Pyridin-2-Ylpyrrolidin-3-Yl)Ethyl]Quinoxaline within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn801

b:35.0
occ:1.00
 O A:HOH995 2.1 35.0 1.0
O A:HOH980 2.1 27.6 1.0
OD2 A:ASP564 2.1 31.5 1.0
NE2 A:HIS563 2.2 26.9 1.0
NE2 A:HIS529 2.2 34.1 1.0
OD1 A:ASP674 2.2 35.3 1.0
CD2 A:HIS563 3.0 25.5 1.0
CG A:ASP674 3.1 33.8 1.0
CG A:ASP564 3.1 30.7 1.0
CD2 A:HIS529 3.1 32.0 1.0
CE1 A:HIS529 3.2 32.1 1.0
CE1 A:HIS563 3.3 33.5 1.0
OD2 A:ASP674 3.4 36.5 1.0
OD1 A:ASP564 3.6 28.3 1.0
MG A:MG802 3.7 28.2 1.0
O A:HOH1007 4.0 28.6 1.0
CD2 A:HIS525 4.1 35.5 1.0
CG A:HIS563 4.2 26.5 1.0
ND1 A:HIS529 4.3 28.9 1.0
CG A:HIS529 4.3 33.5 1.0
ND1 A:HIS563 4.3 31.1 1.0
O A:HOH961 4.3 33.6 1.0
CB A:ASP564 4.4 28.4 1.0
O A:HOH1009 4.4 51.2 1.0
NE2 A:HIS525 4.5 36.5 1.0
CB A:ASP674 4.5 30.5 1.0
O A:HOH920 4.6 26.4 1.0
CG2 A:VAL533 4.8 26.6 1.0
CA A:ASP674 4.9 29.8 1.0
O A:ASP674 4.9 30.6 1.0

Zinc binding site 2 out of 4 in 5sgs

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Zinc binding site 2 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 2- Methyl-3-[2-(1-Pyridin-2-Ylpyrrolidin-3-Yl)Ethyl]Quinoxaline


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- Methyl-3-[2-(1-Pyridin-2-Ylpyrrolidin-3-Yl)Ethyl]Quinoxaline within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Zn801

b:33.8
occ:1.00
 O B:HOH948 2.1 24.4 1.0
OD1 B:ASP674 2.1 26.4 1.0
OD2 B:ASP564 2.2 28.8 1.0
NE2 B:HIS563 2.2 26.7 1.0
NE2 B:HIS529 2.2 26.9 1.0
O B:HOH987 2.2 36.1 1.0
CG B:ASP674 3.0 31.5 1.0
CD2 B:HIS563 3.0 25.9 1.0
CD2 B:HIS529 3.1 29.4 1.0
CG B:ASP564 3.1 28.3 1.0
OD2 B:ASP674 3.2 30.6 1.0
CE1 B:HIS529 3.3 28.9 1.0
CE1 B:HIS563 3.3 26.9 1.0
OD1 B:ASP564 3.6 27.4 1.0
MG B:MG802 3.7 25.3 1.0
O B:HOH997 4.0 25.7 1.0
CD2 B:HIS525 4.1 30.7 1.0
CG B:HIS563 4.2 25.7 1.0
O B:HOH982 4.3 35.0 1.0
O B:HOH1013 4.3 48.9 1.0
CG B:HIS529 4.3 26.5 1.0
CB B:ASP564 4.3 27.2 1.0
ND1 B:HIS563 4.3 26.0 1.0
ND1 B:HIS529 4.3 26.4 1.0
CB B:ASP674 4.4 30.4 1.0
NE2 B:HIS525 4.4 35.8 1.0
O B:HOH965 4.6 23.3 1.0
CG2 B:VAL533 4.8 28.0 1.0
CA B:ASP674 4.9 25.6 1.0
O B:ASP674 5.0 27.9 1.0

Zinc binding site 3 out of 4 in 5sgs

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Zinc binding site 3 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 2- Methyl-3-[2-(1-Pyridin-2-Ylpyrrolidin-3-Yl)Ethyl]Quinoxaline


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- Methyl-3-[2-(1-Pyridin-2-Ylpyrrolidin-3-Yl)Ethyl]Quinoxaline within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Zn801

b:34.6
occ:1.00
 O C:HOH962 2.0 23.7 1.0
OD2 C:ASP564 2.2 28.5 1.0
NE2 C:HIS529 2.2 28.7 1.0
OD1 C:ASP674 2.2 29.8 1.0
NE2 C:HIS563 2.2 29.7 1.0
O C:HOH1007 2.3 39.3 1.0
CD2 C:HIS563 3.0 25.1 1.0
CG C:ASP674 3.1 31.0 1.0
CD2 C:HIS529 3.1 30.1 1.0
CG C:ASP564 3.1 28.9 1.0
CE1 C:HIS529 3.2 32.8 1.0
OD2 C:ASP674 3.3 33.5 1.0
CE1 C:HIS563 3.3 27.1 1.0
OD1 C:ASP564 3.6 28.7 1.0
MG C:MG802 3.7 30.6 1.0
O C:HOH1017 4.0 30.3 1.0
CD2 C:HIS525 4.1 32.7 1.0
O C:HOH1011 4.2 43.0 1.0
CG C:HIS563 4.2 26.4 1.0
CG C:HIS529 4.3 30.2 1.0
O C:HOH976 4.3 35.2 1.0
ND1 C:HIS529 4.3 25.5 1.0
CB C:ASP564 4.3 28.6 1.0
ND1 C:HIS563 4.4 27.0 1.0
NE2 C:HIS525 4.4 35.3 1.0
CB C:ASP674 4.5 30.2 1.0
O C:HOH929 4.6 28.2 1.0
CG2 C:VAL533 4.8 29.8 1.0
CA C:ASP674 4.9 30.4 1.0
O C:HOH953 5.0 26.1 1.0
O C:ASP674 5.0 29.8 1.0

Zinc binding site 4 out of 4 in 5sgs

Go back to Zinc Binding Sites List in 5sgs
Zinc binding site 4 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 2- Methyl-3-[2-(1-Pyridin-2-Ylpyrrolidin-3-Yl)Ethyl]Quinoxaline


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- Methyl-3-[2-(1-Pyridin-2-Ylpyrrolidin-3-Yl)Ethyl]Quinoxaline within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Zn801

b:43.3
occ:1.00
 O D:HOH953 2.1 40.3 1.0
NE2 D:HIS563 2.1 33.1 1.0
O D:HOH944 2.1 33.9 1.0
NE2 D:HIS529 2.2 42.6 1.0
OD2 D:ASP564 2.2 44.6 1.0
OD1 D:ASP674 2.3 34.4 1.0
CD2 D:HIS563 2.9 35.8 1.0
CD2 D:HIS529 3.1 45.8 1.0
CG D:ASP564 3.1 37.7 1.0
CG D:ASP674 3.1 38.4 1.0
CE1 D:HIS529 3.2 43.3 1.0
CE1 D:HIS563 3.3 37.1 1.0
OD2 D:ASP674 3.3 40.5 1.0
OD1 D:ASP564 3.5 42.8 1.0
MG D:MG802 3.8 41.4 1.0
O D:HOH932 4.0 37.8 1.0
CG D:HIS563 4.1 32.7 1.0
CD2 D:HIS525 4.1 41.8 1.0
O D:HOH930 4.3 43.2 1.0
CG D:HIS529 4.3 40.6 1.0
ND1 D:HIS529 4.3 38.4 1.0
ND1 D:HIS563 4.3 32.7 1.0
CB D:ASP564 4.3 37.2 1.0
CB D:ASP674 4.5 40.2 1.0
NE2 D:HIS525 4.5 45.0 1.0
O D:HOH905 4.6 34.8 1.0
CG2 D:VAL533 4.7 41.6 1.0
O D:ASP674 4.9 38.5 1.0
CA D:ASP674 4.9 36.9 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 05:19:15 2024

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