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Zinc in PDB 5sg1: Crystal Structure of Human Phosphodiesterase 10 in Complex with 2-[2- (2-Methyl-5-Pyrrolidin-1-Yl-1,2,4-Triazol-3-Yl)Ethyl]-[1,2, 4]Triazolo[1,5-A]Quinoline

Enzymatic activity of Crystal Structure of Human Phosphodiesterase 10 in Complex with 2-[2- (2-Methyl-5-Pyrrolidin-1-Yl-1,2,4-Triazol-3-Yl)Ethyl]-[1,2, 4]Triazolo[1,5-A]Quinoline

All present enzymatic activity of Crystal Structure of Human Phosphodiesterase 10 in Complex with 2-[2- (2-Methyl-5-Pyrrolidin-1-Yl-1,2,4-Triazol-3-Yl)Ethyl]-[1,2, 4]Triazolo[1,5-A]Quinoline:
3.1.4.17;

Protein crystallography data

The structure of Crystal Structure of Human Phosphodiesterase 10 in Complex with 2-[2- (2-Methyl-5-Pyrrolidin-1-Yl-1,2,4-Triazol-3-Yl)Ethyl]-[1,2, 4]Triazolo[1,5-A]Quinoline, PDB code: 5sg1 was solved by C.Joseph, J.Benz, A.Flohr, C.Lerner, M.G.Rudolph, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 44.12 / 2.41
Space group H 3
Cell size a, b, c (Å), α, β, γ (°) 136.603, 136.603, 237.758, 90, 90, 120
R / Rfree (%) 17.9 / 24.3

Other elements in 5sg1:

The structure of Crystal Structure of Human Phosphodiesterase 10 in Complex with 2-[2- (2-Methyl-5-Pyrrolidin-1-Yl-1,2,4-Triazol-3-Yl)Ethyl]-[1,2, 4]Triazolo[1,5-A]Quinoline 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-[2- (2-Methyl-5-Pyrrolidin-1-Yl-1,2,4-Triazol-3-Yl)Ethyl]-[1,2, 4]Triazolo[1,5-A]Quinoline (pdb code 5sg1). 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-[2- (2-Methyl-5-Pyrrolidin-1-Yl-1,2,4-Triazol-3-Yl)Ethyl]-[1,2, 4]Triazolo[1,5-A]Quinoline, PDB code: 5sg1:
Jump to Zinc binding site number: 1; 2; 3; 4;

Zinc binding site 1 out of 4 in 5sg1

Go back to Zinc Binding Sites List in 5sg1
Zinc binding site 1 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 2-[2- (2-Methyl-5-Pyrrolidin-1-Yl-1,2,4-Triazol-3-Yl)Ethyl]-[1,2, 4]Triazolo[1,5-A]Quinoline


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-[2- (2-Methyl-5-Pyrrolidin-1-Yl-1,2,4-Triazol-3-Yl)Ethyl]-[1,2, 4]Triazolo[1,5-A]Quinoline within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn801

b:53.4
occ:1.00
 O A:HOH922 2.1 47.9 1.0
NE2 A:HIS529 2.1 46.9 1.0
OD2 A:ASP564 2.1 52.7 1.0
OD1 A:ASP674 2.2 56.5 1.0
NE2 A:HIS563 2.2 39.6 1.0
O A:HOH913 2.7 49.6 1.0
CE1 A:HIS529 3.0 50.9 1.0
CG A:ASP674 3.1 50.0 1.0
CD2 A:HIS529 3.2 47.3 1.0
CE1 A:HIS563 3.2 40.7 1.0
CG A:ASP564 3.2 46.8 1.0
CD2 A:HIS563 3.2 40.2 1.0
OD2 A:ASP674 3.3 47.9 1.0
OD1 A:ASP564 3.7 42.8 1.0
MG A:MG802 3.8 44.1 1.0
CD2 A:HIS525 4.1 54.2 1.0
ND1 A:HIS529 4.1 48.1 1.0
O A:HOH934 4.2 42.1 1.0
CG A:HIS529 4.3 46.4 1.0
ND1 A:HIS563 4.3 38.9 1.0
NE2 A:HIS525 4.4 56.9 1.0
CG A:HIS563 4.4 41.1 1.0
CB A:ASP564 4.4 45.0 1.0
O A:HOH904 4.4 36.5 1.0
CB A:ASP674 4.5 49.9 1.0
CG2 A:VAL533 4.8 38.5 1.0
CA A:ASP674 5.0 47.1 1.0

Zinc binding site 2 out of 4 in 5sg1

Go back to Zinc Binding Sites List in 5sg1
Zinc binding site 2 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 2-[2- (2-Methyl-5-Pyrrolidin-1-Yl-1,2,4-Triazol-3-Yl)Ethyl]-[1,2, 4]Triazolo[1,5-A]Quinoline


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-[2- (2-Methyl-5-Pyrrolidin-1-Yl-1,2,4-Triazol-3-Yl)Ethyl]-[1,2, 4]Triazolo[1,5-A]Quinoline within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Zn801

b:50.6
occ:1.00
 O B:HOH920 2.1 39.1 1.0
OD1 B:ASP674 2.1 47.3 1.0
OD2 B:ASP564 2.1 46.5 1.0
NE2 B:HIS563 2.2 37.8 1.0
NE2 B:HIS529 2.2 41.4 1.0
O B:HOH911 2.8 46.5 1.0
CG B:ASP674 3.0 43.6 1.0
CD2 B:HIS563 3.1 40.2 1.0
CG B:ASP564 3.2 44.4 1.0
CD2 B:HIS529 3.2 43.1 1.0
CE1 B:HIS563 3.2 39.7 1.0
OD2 B:ASP674 3.2 48.4 1.0
CE1 B:HIS529 3.3 43.0 1.0
OD1 B:ASP564 3.7 49.3 1.0
MG B:MG802 3.8 42.9 1.0
O B:HOH934 4.0 36.4 1.0
O B:HOH923 4.0 51.3 1.0
CD2 B:HIS525 4.2 51.6 1.0
CG B:HIS563 4.3 40.4 1.0
ND1 B:HIS563 4.3 41.8 1.0
CB B:ASP564 4.4 45.3 1.0
CG B:HIS529 4.4 43.5 1.0
ND1 B:HIS529 4.4 47.8 1.0
CB B:ASP674 4.4 41.3 1.0
NE2 B:HIS525 4.6 44.6 1.0
O B:HOH921 4.7 44.2 1.0
CG2 B:VAL533 4.8 36.8 1.0
CA B:ASP674 4.8 38.7 1.0
O B:ASP674 4.9 52.1 1.0

Zinc binding site 3 out of 4 in 5sg1

Go back to Zinc Binding Sites List in 5sg1
Zinc binding site 3 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 2-[2- (2-Methyl-5-Pyrrolidin-1-Yl-1,2,4-Triazol-3-Yl)Ethyl]-[1,2, 4]Triazolo[1,5-A]Quinoline


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-[2- (2-Methyl-5-Pyrrolidin-1-Yl-1,2,4-Triazol-3-Yl)Ethyl]-[1,2, 4]Triazolo[1,5-A]Quinoline within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Zn801

b:49.8
occ:1.00
 O C:HOH908 2.0 39.8 1.0
OD2 C:ASP564 2.1 44.5 1.0
NE2 C:HIS529 2.2 46.7 1.0
NE2 C:HIS563 2.2 34.9 1.0
OD1 C:ASP674 2.3 48.3 1.0
O C:HOH928 2.3 56.2 1.0
CG C:ASP674 3.1 40.0 1.0
CD2 C:HIS563 3.1 34.8 1.0
CD2 C:HIS529 3.1 45.1 1.0
CG C:ASP564 3.2 39.6 1.0
OD2 C:ASP674 3.2 39.9 1.0
CE1 C:HIS529 3.2 45.6 1.0
CE1 C:HIS563 3.3 38.2 1.0
MG C:MG802 3.6 42.4 1.0
OD1 C:ASP564 3.7 48.0 1.0
CD2 C:HIS525 4.1 45.0 1.0
O C:HOH951 4.3 38.7 1.0
NE2 C:HIS525 4.3 52.6 1.0
CG C:HIS529 4.3 40.9 1.0
CG C:HIS563 4.3 36.3 1.0
ND1 C:HIS529 4.3 44.8 1.0
CB C:ASP564 4.3 36.9 1.0
ND1 C:HIS563 4.4 34.9 1.0
CB C:ASP674 4.5 43.4 1.0
O C:HOH931 4.6 44.8 1.0
CG2 C:VAL533 4.9 36.0 1.0
CA C:ASP674 4.9 45.6 1.0

Zinc binding site 4 out of 4 in 5sg1

Go back to Zinc Binding Sites List in 5sg1
Zinc binding site 4 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 2-[2- (2-Methyl-5-Pyrrolidin-1-Yl-1,2,4-Triazol-3-Yl)Ethyl]-[1,2, 4]Triazolo[1,5-A]Quinoline


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-[2- (2-Methyl-5-Pyrrolidin-1-Yl-1,2,4-Triazol-3-Yl)Ethyl]-[1,2, 4]Triazolo[1,5-A]Quinoline within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Zn801

b:76.2
occ:1.00
 OD2 D:ASP564 2.2 89.4 1.0
NE2 D:HIS563 2.2 61.7 1.0
O D:HOH906 2.3 52.4 1.0
OD1 D:ASP674 2.3 75.3 1.0
NE2 D:HIS529 2.3 59.2 1.0
CD2 D:HIS529 3.1 72.5 1.0
CD2 D:HIS563 3.2 65.4 1.0
CG D:ASP564 3.2 74.0 1.0
CE1 D:HIS563 3.3 63.6 1.0
CG D:ASP674 3.4 75.4 1.0
CE1 D:HIS529 3.4 65.8 1.0
OD1 D:ASP564 3.7 68.7 1.0
OD2 D:ASP674 3.9 74.7 1.0
O D:HOH904 4.0 63.5 1.0
CD2 D:HIS525 4.1 81.0 1.0
CB D:ASP564 4.3 68.0 1.0
CG D:HIS563 4.3 69.0 1.0
CG D:HIS529 4.3 68.8 1.0
ND1 D:HIS563 4.3 64.8 1.0
MG D:MG802 4.5 68.5 1.0
NE2 D:HIS525 4.5 79.3 1.0
ND1 D:HIS529 4.5 76.2 1.0
O D:HOH902 4.6 64.5 1.0
CB D:ASP674 4.6 78.7 1.0
O D:ASP674 4.7 88.3 1.0
CG2 D:VAL533 4.8 73.1 1.0
O D:HOH903 4.9 63.2 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 05:04:36 2024

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