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Zinc in PDB 5siq: Crystal Structure of Human Phosphodiesterase 10 in Complex with 2- Ethyl-3-[4-(4-Methylphenyl)Sulfonylpiperazin-1-Yl]Quinoxaline

Enzymatic activity of Crystal Structure of Human Phosphodiesterase 10 in Complex with 2- Ethyl-3-[4-(4-Methylphenyl)Sulfonylpiperazin-1-Yl]Quinoxaline

All present enzymatic activity of Crystal Structure of Human Phosphodiesterase 10 in Complex with 2- Ethyl-3-[4-(4-Methylphenyl)Sulfonylpiperazin-1-Yl]Quinoxaline:
3.1.4.17;

Protein crystallography data

The structure of Crystal Structure of Human Phosphodiesterase 10 in Complex with 2- Ethyl-3-[4-(4-Methylphenyl)Sulfonylpiperazin-1-Yl]Quinoxaline, PDB code: 5siq was solved by C.Joseph, J.Benz, A.Flohr, M.Brunner, M.G.Rudolph, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 35.55 / 1.97
Space group H 3
Cell size a, b, c (Å), α, β, γ (°) 136.14, 136.14, 235.33, 90, 90, 120
R / Rfree (%) 17.7 / 22.4

Other elements in 5siq:

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

Zinc binding site 1 out of 4 in 5siq

Go back to Zinc Binding Sites List in 5siq
Zinc binding site 1 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 2- Ethyl-3-[4-(4-Methylphenyl)Sulfonylpiperazin-1-Yl]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- Ethyl-3-[4-(4-Methylphenyl)Sulfonylpiperazin-1-Yl]Quinoxaline within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn801

b:28.4
occ:1.00
 O A:HOH1001 2.0 30.9 1.0
NE2 A:HIS563 2.1 23.2 1.0
OD2 A:ASP564 2.2 25.0 1.0
NE2 A:HIS529 2.2 26.6 1.0
O A:HOH977 2.2 20.9 1.0
OD1 A:ASP674 2.3 23.0 1.0
CD2 A:HIS563 3.0 22.0 1.0
CD2 A:HIS529 3.1 24.7 1.0
CG A:ASP674 3.1 25.8 1.0
CG A:ASP564 3.1 27.2 1.0
CE1 A:HIS529 3.2 27.2 1.0
CE1 A:HIS563 3.2 23.9 1.0
OD2 A:ASP674 3.4 29.0 1.0
OD1 A:ASP564 3.6 21.2 1.0
MG A:MG802 3.8 19.8 1.0
O A:HOH1032 4.1 23.6 1.0
CD2 A:HIS525 4.1 28.3 1.0
CG A:HIS563 4.2 22.1 1.0
O A:HOH983 4.2 33.1 1.0
CG A:HIS529 4.3 26.3 1.0
ND1 A:HIS563 4.3 23.8 1.0
ND1 A:HIS529 4.3 23.9 1.0
CB A:ASP564 4.4 23.3 1.0
NE2 A:HIS525 4.4 31.2 1.0
CB A:ASP674 4.5 24.6 1.0
O A:HOH921 4.6 18.8 1.0
CG2 A:VAL533 4.8 21.0 1.0
O A:ASP674 4.9 21.2 1.0
CA A:ASP674 4.9 22.6 1.0

Zinc binding site 2 out of 4 in 5siq

Go back to Zinc Binding Sites List in 5siq
Zinc binding site 2 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 2- Ethyl-3-[4-(4-Methylphenyl)Sulfonylpiperazin-1-Yl]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- Ethyl-3-[4-(4-Methylphenyl)Sulfonylpiperazin-1-Yl]Quinoxaline within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Zn801

b:25.7
occ:1.00
 NE2 B:HIS529 2.1 18.6 1.0
OD1 B:ASP674 2.2 20.8 1.0
NE2 B:HIS563 2.2 18.4 1.0
O B:HOH937 2.2 16.4 1.0
OD2 B:ASP564 2.2 18.8 1.0
O B:HOH1015 2.3 32.4 1.0
CG B:ASP674 3.0 23.2 1.0
CE1 B:HIS529 3.0 19.5 1.0
CD2 B:HIS529 3.1 23.5 1.0
CD2 B:HIS563 3.1 19.0 1.0
CE1 B:HIS563 3.2 19.1 1.0
CG B:ASP564 3.2 20.4 1.0
OD2 B:ASP674 3.2 21.6 1.0
OD1 B:ASP564 3.7 20.7 1.0
MG B:MG802 3.8 20.9 1.0
O B:HOH1032 4.0 19.8 1.0
O B:HOH1021 4.1 30.4 1.0
CD2 B:HIS525 4.1 22.9 1.0
ND1 B:HIS529 4.2 17.9 1.0
CG B:HIS529 4.2 19.9 1.0
CG B:HIS563 4.3 19.9 1.0
ND1 B:HIS563 4.3 19.5 1.0
CB B:ASP564 4.4 19.7 1.0
CB B:ASP674 4.4 22.7 1.0
NE2 B:HIS525 4.4 26.4 1.0
O B:HOH977 4.7 18.8 1.0
CG2 B:VAL533 4.8 19.9 1.0
CA B:ASP674 4.8 20.1 1.0
O B:ASP674 4.9 21.9 1.0

Zinc binding site 3 out of 4 in 5siq

Go back to Zinc Binding Sites List in 5siq
Zinc binding site 3 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 2- Ethyl-3-[4-(4-Methylphenyl)Sulfonylpiperazin-1-Yl]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- Ethyl-3-[4-(4-Methylphenyl)Sulfonylpiperazin-1-Yl]Quinoxaline within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Zn801

b:27.2
occ:1.00
 O C:HOH929 2.0 19.2 1.0
OD1 C:ASP674 2.1 20.4 1.0
NE2 C:HIS529 2.2 23.9 1.0
O C:HOH1000 2.2 34.4 1.0
OD2 C:ASP564 2.3 19.2 1.0
NE2 C:HIS563 2.3 25.0 1.0
CG C:ASP674 2.9 21.9 1.0
CD2 C:HIS563 3.0 20.1 1.0
OD2 C:ASP674 3.1 23.5 1.0
CE1 C:HIS529 3.2 25.3 1.0
CD2 C:HIS529 3.2 24.1 1.0
CG C:ASP564 3.2 24.0 1.0
CE1 C:HIS563 3.4 21.2 1.0
MG C:MG802 3.7 22.1 1.0
OD1 C:ASP564 3.7 23.8 1.0
O C:HOH1031 4.1 27.4 1.0
CD2 C:HIS525 4.1 22.6 1.0
O C:HOH1008 4.2 35.9 1.0
CG C:HIS563 4.2 21.7 1.0
ND1 C:HIS529 4.3 24.8 1.0
CB C:ASP674 4.3 21.3 1.0
CG C:HIS529 4.3 23.8 1.0
ND1 C:HIS563 4.4 22.6 1.0
NE2 C:HIS525 4.4 26.7 1.0
CB C:ASP564 4.4 22.0 1.0
O C:HOH961 4.5 22.1 1.0
CA C:ASP674 4.8 22.0 1.0
CG2 C:VAL533 4.8 23.3 1.0
O C:ASP674 4.9 23.4 1.0

Zinc binding site 4 out of 4 in 5siq

Go back to Zinc Binding Sites List in 5siq
Zinc binding site 4 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 2- Ethyl-3-[4-(4-Methylphenyl)Sulfonylpiperazin-1-Yl]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- Ethyl-3-[4-(4-Methylphenyl)Sulfonylpiperazin-1-Yl]Quinoxaline within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Zn801

b:32.7
occ:1.00
 O D:HOH957 2.0 25.8 1.0
NE2 D:HIS563 2.1 22.7 1.0
OD2 D:ASP564 2.2 29.6 1.0
NE2 D:HIS529 2.2 34.3 1.0
O D:HOH972 2.2 40.4 1.0
OD1 D:ASP674 2.3 27.4 1.0
CD2 D:HIS563 2.9 26.5 1.0
CG D:ASP674 3.1 29.8 1.0
CG D:ASP564 3.1 29.1 1.0
CE1 D:HIS529 3.2 30.8 1.0
CD2 D:HIS529 3.2 36.0 1.0
CE1 D:HIS563 3.3 25.7 1.0
OD2 D:ASP674 3.3 27.7 1.0
OD1 D:ASP564 3.6 31.2 1.0
MG D:MG802 3.8 32.0 1.0
CG D:HIS563 4.1 24.4 1.0
CD2 D:HIS525 4.1 34.6 1.0
O D:HOH991 4.2 22.6 1.0
O D:HOH928 4.2 38.9 1.0
ND1 D:HIS563 4.3 22.8 1.0
CB D:ASP564 4.3 25.6 1.0
ND1 D:HIS529 4.3 30.8 1.0
CG D:HIS529 4.3 31.5 1.0
CB D:ASP674 4.5 29.8 1.0
NE2 D:HIS525 4.5 36.2 1.0
O D:HOH940 4.6 28.4 1.0
CG2 D:VAL533 4.8 28.9 1.0
O D:ASP674 4.8 28.5 1.0
CA D:ASP674 4.9 26.7 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 05:48:52 2024

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