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Zinc in PDB 5skg: Crystal Structure of Human Phosphodiesterase 10 in Complex with 2- Chloro-6-(Cyclopropylamino)-N-(2-Phenyl-[1,2,4]Triazolo[1,5- A]Pyridin-7-Yl)Pyridine-4-Carboxamide

Enzymatic activity of Crystal Structure of Human Phosphodiesterase 10 in Complex with 2- Chloro-6-(Cyclopropylamino)-N-(2-Phenyl-[1,2,4]Triazolo[1,5- A]Pyridin-7-Yl)Pyridine-4-Carboxamide

All present enzymatic activity of Crystal Structure of Human Phosphodiesterase 10 in Complex with 2- Chloro-6-(Cyclopropylamino)-N-(2-Phenyl-[1,2,4]Triazolo[1,5- A]Pyridin-7-Yl)Pyridine-4-Carboxamide:
3.1.4.17;

Protein crystallography data

The structure of Crystal Structure of Human Phosphodiesterase 10 in Complex with 2- Chloro-6-(Cyclopropylamino)-N-(2-Phenyl-[1,2,4]Triazolo[1,5- A]Pyridin-7-Yl)Pyridine-4-Carboxamide, PDB code: 5skg 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) 43.51 / 2.03
Space group H 3
Cell size a, b, c (Å), α, β, γ (°) 135.253, 135.253, 234.974, 90, 90, 120
R / Rfree (%) 18.4 / 22.2

Other elements in 5skg:

The structure of Crystal Structure of Human Phosphodiesterase 10 in Complex with 2- Chloro-6-(Cyclopropylamino)-N-(2-Phenyl-[1,2,4]Triazolo[1,5- A]Pyridin-7-Yl)Pyridine-4-Carboxamide also contains other interesting chemical elements:

Chlorine (Cl) 4 atoms
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- Chloro-6-(Cyclopropylamino)-N-(2-Phenyl-[1,2,4]Triazolo[1,5- A]Pyridin-7-Yl)Pyridine-4-Carboxamide (pdb code 5skg). 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- Chloro-6-(Cyclopropylamino)-N-(2-Phenyl-[1,2,4]Triazolo[1,5- A]Pyridin-7-Yl)Pyridine-4-Carboxamide, PDB code: 5skg:
Jump to Zinc binding site number: 1; 2; 3; 4;

Zinc binding site 1 out of 4 in 5skg

Go back to Zinc Binding Sites List in 5skg
Zinc binding site 1 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 2- Chloro-6-(Cyclopropylamino)-N-(2-Phenyl-[1,2,4]Triazolo[1,5- A]Pyridin-7-Yl)Pyridine-4-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 2- Chloro-6-(Cyclopropylamino)-N-(2-Phenyl-[1,2,4]Triazolo[1,5- A]Pyridin-7-Yl)Pyridine-4-Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn801

b:31.8
occ:1.00
 OD2 A:ASP564 2.1 26.9 1.0
O A:HOH998 2.1 26.9 1.0
NE2 A:HIS529 2.1 28.5 1.0
OD1 A:ASP674 2.2 29.6 1.0
NE2 A:HIS563 2.2 25.6 1.0
O A:HOH1003 2.3 31.2 1.0
CD2 A:HIS563 3.0 23.4 1.0
CG A:ASP564 3.1 26.6 1.0
CG A:ASP674 3.1 29.0 1.0
CD2 A:HIS529 3.1 28.1 1.0
CE1 A:HIS529 3.1 28.6 1.0
CE1 A:HIS563 3.3 26.2 1.0
OD2 A:ASP674 3.4 32.3 1.0
OD1 A:ASP564 3.6 25.3 1.0
MG A:MG802 3.8 25.3 1.0
O A:HOH1026 4.1 25.8 1.0
CD2 A:HIS525 4.2 29.1 1.0
CG A:HIS563 4.2 24.8 1.0
ND1 A:HIS529 4.2 27.1 1.0
CG A:HIS529 4.2 28.3 1.0
CB A:ASP564 4.3 25.9 1.0
O A:HOH942 4.3 28.9 1.0
ND1 A:HIS563 4.3 25.4 1.0
CB A:ASP674 4.4 27.2 1.0
NE2 A:HIS525 4.4 28.3 1.0
O A:HOH1013 4.6 50.5 1.0
O A:HOH958 4.6 22.7 1.0
CG2 A:VAL533 4.8 25.5 1.0
O A:ASP674 4.8 27.6 1.0
CA A:ASP674 4.8 26.1 1.0

Zinc binding site 2 out of 4 in 5skg

Go back to Zinc Binding Sites List in 5skg
Zinc binding site 2 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 2- Chloro-6-(Cyclopropylamino)-N-(2-Phenyl-[1,2,4]Triazolo[1,5- A]Pyridin-7-Yl)Pyridine-4-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 2- Chloro-6-(Cyclopropylamino)-N-(2-Phenyl-[1,2,4]Triazolo[1,5- A]Pyridin-7-Yl)Pyridine-4-Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Zn801

b:30.6
occ:1.00
 O B:HOH973 2.0 23.7 1.0
OD1 B:ASP674 2.1 26.1 1.0
OD2 B:ASP564 2.1 25.0 1.0
NE2 B:HIS529 2.2 23.1 1.0
NE2 B:HIS563 2.2 23.5 1.0
O B:HOH992 2.5 33.9 1.0
CG B:ASP674 3.0 26.0 1.0
CD2 B:HIS563 3.1 24.6 1.0
CD2 B:HIS529 3.1 23.8 1.0
CG B:ASP564 3.1 24.8 1.0
CE1 B:HIS529 3.2 25.0 1.0
CE1 B:HIS563 3.3 24.7 1.0
OD2 B:ASP674 3.3 26.5 1.0
OD1 B:ASP564 3.6 24.3 1.0
MG B:MG802 3.7 23.8 1.0
O B:HOH1030 4.0 22.7 1.0
CD2 B:HIS525 4.1 29.3 1.0
O B:HOH975 4.2 34.9 1.0
CG B:HIS563 4.2 23.9 1.0
CG B:HIS529 4.3 24.3 1.0
ND1 B:HIS529 4.3 23.1 1.0
ND1 B:HIS563 4.3 25.0 1.0
CB B:ASP564 4.3 24.6 1.0
CB B:ASP674 4.4 25.7 1.0
NE2 B:HIS525 4.4 29.8 1.0
O B:HOH1009 4.5 47.3 1.0
O B:HOH966 4.6 23.4 1.0
CG2 B:VAL533 4.7 23.6 1.0
O B:ASP674 4.8 23.4 1.0
CA B:ASP674 4.8 24.4 1.0

Zinc binding site 3 out of 4 in 5skg

Go back to Zinc Binding Sites List in 5skg
Zinc binding site 3 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 2- Chloro-6-(Cyclopropylamino)-N-(2-Phenyl-[1,2,4]Triazolo[1,5- A]Pyridin-7-Yl)Pyridine-4-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 2- Chloro-6-(Cyclopropylamino)-N-(2-Phenyl-[1,2,4]Triazolo[1,5- A]Pyridin-7-Yl)Pyridine-4-Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Zn801

b:31.8
occ:1.00
 O C:HOH965 2.1 23.1 1.0
OD2 C:ASP564 2.1 26.6 1.0
NE2 C:HIS529 2.2 27.4 1.0
OD1 C:ASP674 2.2 26.3 1.0
NE2 C:HIS563 2.2 26.6 1.0
O C:HOH994 2.4 35.5 1.0
CD2 C:HIS563 3.0 24.5 1.0
CG C:ASP674 3.1 28.3 1.0
CD2 C:HIS529 3.1 29.3 1.0
CG C:ASP564 3.1 25.3 1.0
CE1 C:HIS529 3.2 30.0 1.0
OD2 C:ASP674 3.3 30.9 1.0
CE1 C:HIS563 3.4 26.7 1.0
OD1 C:ASP564 3.6 25.0 1.0
MG C:MG802 3.8 26.7 1.0
CD2 C:HIS525 4.1 31.0 1.0
O C:HOH1028 4.2 24.6 1.0
CG C:HIS563 4.2 24.2 1.0
O C:HOH943 4.3 35.7 1.0
ND1 C:HIS529 4.3 28.8 1.0
CG C:HIS529 4.3 28.5 1.0
CB C:ASP564 4.3 24.4 1.0
ND1 C:HIS563 4.4 25.1 1.0
NE2 C:HIS525 4.4 31.5 1.0
CB C:ASP674 4.4 27.2 1.0
O C:HOH1023 4.5 44.3 1.0
O C:HOH956 4.6 27.7 1.0
CG2 C:VAL533 4.8 27.1 1.0
CA C:ASP674 4.8 28.4 1.0
O C:ASP674 4.8 29.8 1.0

Zinc binding site 4 out of 4 in 5skg

Go back to Zinc Binding Sites List in 5skg
Zinc binding site 4 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 2- Chloro-6-(Cyclopropylamino)-N-(2-Phenyl-[1,2,4]Triazolo[1,5- A]Pyridin-7-Yl)Pyridine-4-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 2- Chloro-6-(Cyclopropylamino)-N-(2-Phenyl-[1,2,4]Triazolo[1,5- A]Pyridin-7-Yl)Pyridine-4-Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Zn801

b:38.5
occ:1.00
 O D:HOH975 2.1 29.5 1.0
NE2 D:HIS563 2.2 27.9 1.0
OD2 D:ASP564 2.2 37.3 1.0
OD1 D:ASP674 2.2 33.0 1.0
NE2 D:HIS529 2.2 34.3 1.0
O D:HOH948 2.3 41.3 1.0
CD2 D:HIS563 2.9 28.4 1.0
CG D:ASP674 3.1 33.3 1.0
CG D:ASP564 3.1 32.7 1.0
CD2 D:HIS529 3.2 36.2 1.0
CE1 D:HIS529 3.3 35.3 1.0
OD2 D:ASP674 3.3 34.7 1.0
CE1 D:HIS563 3.3 30.7 1.0
OD1 D:ASP564 3.6 34.5 1.0
MG D:MG802 3.8 35.7 1.0
O D:HOH950 4.0 29.7 1.0
O D:HOH965 4.1 40.2 1.0
CD2 D:HIS525 4.1 37.6 1.0
CG D:HIS563 4.2 28.4 1.0
CB D:ASP564 4.3 33.8 1.0
ND1 D:HIS563 4.3 27.2 1.0
CG D:HIS529 4.3 34.8 1.0
ND1 D:HIS529 4.3 35.2 1.0
CB D:ASP674 4.5 33.2 1.0
NE2 D:HIS525 4.5 41.3 1.0
O D:HOH921 4.5 29.5 1.0
O D:ASP674 4.8 35.1 1.0
CG2 D:VAL533 4.8 36.0 1.0
CA D:ASP674 4.8 32.9 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 07:35:36 2024

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