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Zinc in PDB 5sk2: Crystal Structure of Human Phosphodiesterase 10 in Complex with 2-(4- Fluorophenyl)-4-(2-Isoquinolin-3-Yloxyethyl)-5-Methyl-1,3-Oxazole

Enzymatic activity of Crystal Structure of Human Phosphodiesterase 10 in Complex with 2-(4- Fluorophenyl)-4-(2-Isoquinolin-3-Yloxyethyl)-5-Methyl-1,3-Oxazole

All present enzymatic activity of Crystal Structure of Human Phosphodiesterase 10 in Complex with 2-(4- Fluorophenyl)-4-(2-Isoquinolin-3-Yloxyethyl)-5-Methyl-1,3-Oxazole:
3.1.4.17;

Protein crystallography data

The structure of Crystal Structure of Human Phosphodiesterase 10 in Complex with 2-(4- Fluorophenyl)-4-(2-Isoquinolin-3-Yloxyethyl)-5-Methyl-1,3-Oxazole, PDB code: 5sk2 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) 43.53 / 2.14
Space group H 3
Cell size a, b, c (Å), α, β, γ (°) 135.335, 135.335, 235.407, 90, 90, 120
R / Rfree (%) 17.9 / 22.9

Other elements in 5sk2:

The structure of Crystal Structure of Human Phosphodiesterase 10 in Complex with 2-(4- Fluorophenyl)-4-(2-Isoquinolin-3-Yloxyethyl)-5-Methyl-1,3-Oxazole also contains other interesting chemical elements:

Magnesium (Mg) 4 atoms
Fluorine (F) 4 atoms

Zinc Binding Sites:

The binding sites of Zinc atom in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 2-(4- Fluorophenyl)-4-(2-Isoquinolin-3-Yloxyethyl)-5-Methyl-1,3-Oxazole (pdb code 5sk2). 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-(4- Fluorophenyl)-4-(2-Isoquinolin-3-Yloxyethyl)-5-Methyl-1,3-Oxazole, PDB code: 5sk2:
Jump to Zinc binding site number: 1; 2; 3; 4;

Zinc binding site 1 out of 4 in 5sk2

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Zinc binding site 1 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 2-(4- Fluorophenyl)-4-(2-Isoquinolin-3-Yloxyethyl)-5-Methyl-1,3-Oxazole


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-(4- Fluorophenyl)-4-(2-Isoquinolin-3-Yloxyethyl)-5-Methyl-1,3-Oxazole within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn801

b:36.6
occ:1.00
 OD2 A:ASP564 2.1 34.1 1.0
NE2 A:HIS563 2.1 30.1 1.0
NE2 A:HIS529 2.2 35.7 1.0
O A:HOH954 2.2 27.0 1.0
OD1 A:ASP674 2.3 44.0 1.0
O A:HOH978 2.4 35.0 1.0
CD2 A:HIS563 2.9 27.3 1.0
CG A:ASP674 3.1 36.4 1.0
CD2 A:HIS529 3.1 32.1 1.0
CG A:ASP564 3.1 32.8 1.0
CE1 A:HIS529 3.1 31.0 1.0
CE1 A:HIS563 3.2 34.1 1.0
OD2 A:ASP674 3.3 40.1 1.0
OD1 A:ASP564 3.7 32.6 1.0
MG A:MG802 3.8 30.6 1.0
O A:HOH976 4.1 28.7 1.0
CG A:HIS563 4.1 29.1 1.0
O A:HOH962 4.2 38.2 1.0
ND1 A:HIS563 4.2 31.5 1.0
CD2 A:HIS525 4.2 34.1 1.0
ND1 A:HIS529 4.3 29.6 1.0
CG A:HIS529 4.3 29.7 1.0
CB A:ASP564 4.3 29.8 1.0
CB A:ASP674 4.5 34.4 1.0
NE2 A:HIS525 4.6 36.6 1.0
O A:HOH934 4.7 27.7 1.0
CG2 A:VAL533 4.8 29.6 1.0
O A:ASP674 4.8 35.2 1.0
CA A:ASP674 4.9 32.1 1.0

Zinc binding site 2 out of 4 in 5sk2

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Zinc binding site 2 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 2-(4- Fluorophenyl)-4-(2-Isoquinolin-3-Yloxyethyl)-5-Methyl-1,3-Oxazole


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-(4- Fluorophenyl)-4-(2-Isoquinolin-3-Yloxyethyl)-5-Methyl-1,3-Oxazole within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Zn801

b:33.7
occ:1.00
 NE2 B:HIS563 2.1 26.2 1.0
OD1 B:ASP674 2.2 28.0 1.0
NE2 B:HIS529 2.2 27.2 1.0
OD2 B:ASP564 2.2 27.7 1.0
O B:HOH977 2.2 36.4 1.0
O B:HOH947 2.2 22.4 1.0
CG B:ASP674 3.0 29.2 1.0
CD2 B:HIS563 3.1 26.3 1.0
CE1 B:HIS563 3.1 26.1 1.0
CD2 B:HIS529 3.1 31.6 1.0
CG B:ASP564 3.2 27.2 1.0
OD2 B:ASP674 3.2 30.7 1.0
CE1 B:HIS529 3.2 28.6 1.0
OD1 B:ASP564 3.6 28.3 1.0
MG B:MG802 3.9 29.0 1.0
O B:HOH989 4.0 31.7 1.0
CD2 B:HIS525 4.1 33.5 1.0
O B:HOH973 4.1 41.3 1.0
ND1 B:HIS563 4.2 25.1 1.0
CG B:HIS563 4.2 25.8 1.0
CG B:HIS529 4.3 28.3 1.0
ND1 B:HIS529 4.3 24.1 1.0
CB B:ASP674 4.4 31.4 1.0
CB B:ASP564 4.4 25.0 1.0
NE2 B:HIS525 4.4 34.7 1.0
O B:HOH917 4.6 26.2 1.0
CG2 B:VAL533 4.8 27.4 1.0
CA B:ASP674 4.8 29.5 1.0
O B:ASP674 4.9 26.5 1.0

Zinc binding site 3 out of 4 in 5sk2

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Zinc binding site 3 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 2-(4- Fluorophenyl)-4-(2-Isoquinolin-3-Yloxyethyl)-5-Methyl-1,3-Oxazole


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-(4- Fluorophenyl)-4-(2-Isoquinolin-3-Yloxyethyl)-5-Methyl-1,3-Oxazole within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Zn801

b:36.1
occ:1.00
 O C:HOH944 2.0 29.1 1.0
OD1 C:ASP674 2.1 28.5 1.0
NE2 C:HIS529 2.1 33.0 1.0
OD2 C:ASP564 2.1 30.8 1.0
O C:HOH971 2.2 39.3 1.0
NE2 C:HIS563 2.2 28.9 1.0
CD2 C:HIS563 3.0 27.8 1.0
CG C:ASP674 3.0 29.7 1.0
CD2 C:HIS529 3.1 35.1 1.0
CG C:ASP564 3.1 32.1 1.0
CE1 C:HIS529 3.2 34.9 1.0
OD2 C:ASP674 3.2 34.0 1.0
CE1 C:HIS563 3.3 30.0 1.0
OD1 C:ASP564 3.6 28.8 1.0
MG C:MG802 3.9 28.3 1.0
CD2 C:HIS525 4.1 35.2 1.0
CG C:HIS563 4.2 28.1 1.0
O C:HOH994 4.2 41.5 1.0
O C:HOH998 4.2 27.9 1.0
CG C:HIS529 4.2 31.3 1.0
ND1 C:HIS529 4.3 31.3 1.0
CB C:ASP564 4.3 28.2 1.0
ND1 C:HIS563 4.3 27.3 1.0
CB C:ASP674 4.4 30.7 1.0
NE2 C:HIS525 4.4 33.3 1.0
O C:HOH929 4.5 29.0 1.0
CA C:ASP674 4.8 32.7 1.0
CG2 C:VAL533 4.8 28.2 1.0
O C:ASP674 4.9 36.0 1.0

Zinc binding site 4 out of 4 in 5sk2

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Zinc binding site 4 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 2-(4- Fluorophenyl)-4-(2-Isoquinolin-3-Yloxyethyl)-5-Methyl-1,3-Oxazole


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-(4- Fluorophenyl)-4-(2-Isoquinolin-3-Yloxyethyl)-5-Methyl-1,3-Oxazole within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Zn801

b:43.7
occ:1.00
 O D:HOH946 2.1 36.0 1.0
NE2 D:HIS563 2.1 35.4 1.0
OD2 D:ASP564 2.1 49.7 1.0
O D:HOH955 2.2 42.2 1.0
NE2 D:HIS529 2.2 39.4 1.0
OD1 D:ASP674 2.2 34.6 1.0
CD2 D:HIS563 2.9 37.8 1.0
CD2 D:HIS529 3.1 39.8 1.0
CG D:ASP564 3.1 42.9 1.0
CG D:ASP674 3.2 38.5 1.0
CE1 D:HIS529 3.2 37.1 1.0
CE1 D:HIS563 3.2 39.1 1.0
OD2 D:ASP674 3.5 39.4 1.0
MG D:MG802 3.7 38.6 1.0
OD1 D:ASP564 3.7 42.1 1.0
CG D:HIS563 4.1 38.4 1.0
O D:HOH938 4.1 34.8 1.0
O D:HOH959 4.2 44.4 1.0
CD2 D:HIS525 4.2 41.2 1.0
CB D:ASP564 4.2 41.1 1.0
ND1 D:HIS563 4.3 35.9 1.0
ND1 D:HIS529 4.3 38.4 1.0
CG D:HIS529 4.3 37.5 1.0
CB D:ASP674 4.5 38.5 1.0
NE2 D:HIS525 4.5 45.2 1.0
O D:HOH920 4.6 40.6 1.0
CG2 D:VAL533 4.6 40.4 1.0
O D:ASP674 4.8 43.8 1.0
CA D:ASP674 4.9 37.5 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 06:10:02 2024

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