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Zinc in PDB 5sj9: Crystal Structure of Human Phosphodiesterase 10 in Complex with N-[2- (1-Methyl-4-Phenylimidazol-2-Yl)Ethyl]-3-Propan-2-Yl-[1,2, 4]Triazolo[4,3-A]Pyridine-8-Carboxamide

Enzymatic activity of Crystal Structure of Human Phosphodiesterase 10 in Complex with N-[2- (1-Methyl-4-Phenylimidazol-2-Yl)Ethyl]-3-Propan-2-Yl-[1,2, 4]Triazolo[4,3-A]Pyridine-8-Carboxamide

All present enzymatic activity of Crystal Structure of Human Phosphodiesterase 10 in Complex with N-[2- (1-Methyl-4-Phenylimidazol-2-Yl)Ethyl]-3-Propan-2-Yl-[1,2, 4]Triazolo[4,3-A]Pyridine-8-Carboxamide:
3.1.4.17;

Protein crystallography data

The structure of Crystal Structure of Human Phosphodiesterase 10 in Complex with N-[2- (1-Methyl-4-Phenylimidazol-2-Yl)Ethyl]-3-Propan-2-Yl-[1,2, 4]Triazolo[4,3-A]Pyridine-8-Carboxamide, PDB code: 5sj9 was solved by C.Joseph, J.Benz, A.Flohr, M.Koerner, M.G.Rudolph, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 43.60 / 2.39
Space group H 3
Cell size a, b, c (Å), α, β, γ (°) 135.419, 135.419, 235.128, 90, 90, 120
R / Rfree (%) 17.6 / 23.3

Other elements in 5sj9:

The structure of Crystal Structure of Human Phosphodiesterase 10 in Complex with N-[2- (1-Methyl-4-Phenylimidazol-2-Yl)Ethyl]-3-Propan-2-Yl-[1,2, 4]Triazolo[4,3-A]Pyridine-8-Carboxamide 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 N-[2- (1-Methyl-4-Phenylimidazol-2-Yl)Ethyl]-3-Propan-2-Yl-[1,2, 4]Triazolo[4,3-A]Pyridine-8-Carboxamide (pdb code 5sj9). 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 N-[2- (1-Methyl-4-Phenylimidazol-2-Yl)Ethyl]-3-Propan-2-Yl-[1,2, 4]Triazolo[4,3-A]Pyridine-8-Carboxamide, PDB code: 5sj9:
Jump to Zinc binding site number: 1; 2; 3; 4;

Zinc binding site 1 out of 4 in 5sj9

Go back to Zinc Binding Sites List in 5sj9
Zinc binding site 1 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with N-[2- (1-Methyl-4-Phenylimidazol-2-Yl)Ethyl]-3-Propan-2-Yl-[1,2, 4]Triazolo[4,3-A]Pyridine-8-Carboxamide


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 N-[2- (1-Methyl-4-Phenylimidazol-2-Yl)Ethyl]-3-Propan-2-Yl-[1,2, 4]Triazolo[4,3-A]Pyridine-8-Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn801

b:46.2
occ:1.00
 OD2 A:ASP564 2.0 42.4 1.0
NE2 A:HIS563 2.1 38.9 1.0
NE2 A:HIS529 2.2 41.3 1.0
OD1 A:ASP674 2.2 54.8 1.0
O A:HOH937 2.3 37.9 1.0
CG A:ASP674 3.0 44.8 1.0
CD2 A:HIS563 3.1 42.0 1.0
CE1 A:HIS529 3.1 43.2 1.0
CE1 A:HIS563 3.1 40.8 1.0
CG A:ASP564 3.1 37.4 1.0
CD2 A:HIS529 3.2 40.1 1.0
OD2 A:ASP674 3.2 47.6 1.0
OD1 A:ASP564 3.6 40.8 1.0
MG A:MG802 3.8 46.7 1.0
CD2 A:HIS525 4.0 46.7 1.0
O A:HOH950 4.1 35.6 1.0
O A:HOH927 4.1 46.6 1.0
ND1 A:HIS563 4.2 38.9 1.0
CG A:HIS563 4.2 43.3 1.0
ND1 A:HIS529 4.2 42.8 1.0
NE2 A:HIS525 4.3 44.1 1.0
CG A:HIS529 4.3 39.1 1.0
CB A:ASP564 4.4 37.5 1.0
CB A:ASP674 4.4 44.6 1.0
O A:HOH904 4.5 33.2 1.0
CG2 A:VAL533 4.9 32.5 1.0
O A:ASP674 4.9 43.6 1.0
CA A:ASP674 4.9 41.8 1.0

Zinc binding site 2 out of 4 in 5sj9

Go back to Zinc Binding Sites List in 5sj9
Zinc binding site 2 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with N-[2- (1-Methyl-4-Phenylimidazol-2-Yl)Ethyl]-3-Propan-2-Yl-[1,2, 4]Triazolo[4,3-A]Pyridine-8-Carboxamide


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 N-[2- (1-Methyl-4-Phenylimidazol-2-Yl)Ethyl]-3-Propan-2-Yl-[1,2, 4]Triazolo[4,3-A]Pyridine-8-Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Zn801

b:46.0
occ:1.00
 OD2 B:ASP564 2.1 41.0 1.0
NE2 B:HIS563 2.1 39.6 1.0
NE2 B:HIS529 2.2 35.4 1.0
OD1 B:ASP674 2.2 42.8 1.0
O B:HOH942 2.2 34.2 1.0
CG B:ASP674 3.1 38.1 1.0
CD2 B:HIS563 3.1 40.1 1.0
CD2 B:HIS529 3.1 33.7 1.0
CE1 B:HIS563 3.1 40.6 1.0
CG B:ASP564 3.2 42.3 1.0
CE1 B:HIS529 3.2 33.7 1.0
OD2 B:ASP674 3.3 37.3 1.0
OD1 B:ASP564 3.7 44.8 1.0
MG B:MG802 3.9 35.8 1.0
O B:HOH947 4.0 31.9 1.0
O B:HOH934 4.2 46.0 1.0
ND1 B:HIS563 4.2 38.3 1.0
CG B:HIS563 4.2 36.5 1.0
CD2 B:HIS525 4.3 45.7 1.0
CG B:HIS529 4.3 34.7 1.0
ND1 B:HIS529 4.3 34.5 1.0
CB B:ASP564 4.4 40.7 1.0
CB B:ASP674 4.4 36.9 1.0
NE2 B:HIS525 4.6 40.0 1.0
CG2 B:VAL533 4.7 32.6 1.0
O B:HOH918 4.8 39.0 1.0
CA B:ASP674 4.8 34.7 1.0
O B:ASP674 4.9 44.0 1.0

Zinc binding site 3 out of 4 in 5sj9

Go back to Zinc Binding Sites List in 5sj9
Zinc binding site 3 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with N-[2- (1-Methyl-4-Phenylimidazol-2-Yl)Ethyl]-3-Propan-2-Yl-[1,2, 4]Triazolo[4,3-A]Pyridine-8-Carboxamide


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 N-[2- (1-Methyl-4-Phenylimidazol-2-Yl)Ethyl]-3-Propan-2-Yl-[1,2, 4]Triazolo[4,3-A]Pyridine-8-Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Zn801

b:44.4
occ:1.00
 OD2 C:ASP564 2.1 37.9 1.0
NE2 C:HIS529 2.1 37.8 1.0
OD1 C:ASP674 2.2 40.3 1.0
O C:HOH918 2.2 37.5 1.0
NE2 C:HIS563 2.2 31.6 1.0
O C:HOH942 2.3 50.0 1.0
CG C:ASP674 3.0 38.1 1.0
CD2 C:HIS529 3.0 38.1 1.0
CE1 C:HIS529 3.1 37.3 1.0
CD2 C:HIS563 3.1 35.7 1.0
CG C:ASP564 3.1 36.5 1.0
OD2 C:ASP674 3.2 34.0 1.0
CE1 C:HIS563 3.3 37.4 1.0
OD1 C:ASP564 3.7 36.6 1.0
MG C:MG802 3.7 39.6 1.0
CD2 C:HIS525 4.1 42.9 1.0
O C:HOH946 4.1 34.1 1.0
CG C:HIS529 4.2 36.7 1.0
ND1 C:HIS529 4.2 34.9 1.0
CG C:HIS563 4.3 36.8 1.0
CB C:ASP564 4.3 34.2 1.0
ND1 C:HIS563 4.4 32.2 1.0
CB C:ASP674 4.4 36.8 1.0
NE2 C:HIS525 4.4 40.4 1.0
O C:HOH912 4.5 37.7 1.0
O C:HOH950 4.7 58.5 1.0
CA C:ASP674 4.8 41.7 1.0
O C:ASP674 4.9 49.6 1.0
CG2 C:VAL533 4.9 36.7 1.0
O C:HOH923 5.0 30.0 1.0

Zinc binding site 4 out of 4 in 5sj9

Go back to Zinc Binding Sites List in 5sj9
Zinc binding site 4 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with N-[2- (1-Methyl-4-Phenylimidazol-2-Yl)Ethyl]-3-Propan-2-Yl-[1,2, 4]Triazolo[4,3-A]Pyridine-8-Carboxamide


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 N-[2- (1-Methyl-4-Phenylimidazol-2-Yl)Ethyl]-3-Propan-2-Yl-[1,2, 4]Triazolo[4,3-A]Pyridine-8-Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Zn801

b:60.5
occ:1.00
 OD2 D:ASP564 2.1 71.4 1.0
O D:HOH911 2.1 44.3 1.0
NE2 D:HIS563 2.2 47.0 1.0
OD1 D:ASP674 2.3 59.2 1.0
NE2 D:HIS529 2.3 55.5 1.0
O D:HOH904 2.5 52.9 1.0
CD2 D:HIS563 3.0 52.5 1.0
CG D:ASP564 3.1 54.7 1.0
CD2 D:HIS529 3.2 58.6 1.0
CG D:ASP674 3.3 53.2 1.0
CE1 D:HIS563 3.3 50.4 1.0
CE1 D:HIS529 3.3 54.5 1.0
OD2 D:ASP674 3.7 62.2 1.0
OD1 D:ASP564 3.7 56.1 1.0
MG D:MG802 3.9 60.2 1.0
O D:HOH913 4.0 46.9 1.0
O D:HOH907 4.0 57.4 1.0
CG D:HIS563 4.2 53.3 1.0
CD2 D:HIS525 4.2 68.4 1.0
CB D:ASP564 4.2 54.0 1.0
ND1 D:HIS563 4.3 51.2 1.0
ND1 D:HIS529 4.4 59.6 1.0
CG D:HIS529 4.4 52.6 1.0
CB D:ASP674 4.5 55.8 1.0
O D:HOH902 4.5 54.9 1.0
NE2 D:HIS525 4.7 66.4 1.0
O D:ASP674 4.7 66.7 1.0
CG2 D:VAL533 4.8 57.4 1.0
CA D:ASP674 4.9 56.8 1.0
O D:HOH901 4.9 57.5 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 05:58:45 2024

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