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Zinc in PDB 5sh1: Crystal Structure of Human Phosphodiesterase 10 in Complex with 5- Methyl-2-Phenyl-4-(2-Quinolin-8-Yloxyethyl)-1,3-Oxazole

Enzymatic activity of Crystal Structure of Human Phosphodiesterase 10 in Complex with 5- Methyl-2-Phenyl-4-(2-Quinolin-8-Yloxyethyl)-1,3-Oxazole

All present enzymatic activity of Crystal Structure of Human Phosphodiesterase 10 in Complex with 5- Methyl-2-Phenyl-4-(2-Quinolin-8-Yloxyethyl)-1,3-Oxazole:
3.1.4.17;

Protein crystallography data

The structure of Crystal Structure of Human Phosphodiesterase 10 in Complex with 5- Methyl-2-Phenyl-4-(2-Quinolin-8-Yloxyethyl)-1,3-Oxazole, PDB code: 5sh1 was solved by C.Joseph, J.Benz, A.Flohr, A.Binggeli, M.G.Rudolph, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 43.75 / 2.20
Space group H 3
Cell size a, b, c (Å), α, β, γ (°) 135.514, 135.514, 235.734, 90, 90, 120
R / Rfree (%) 18.6 / 23.1

Other elements in 5sh1:

The structure of Crystal Structure of Human Phosphodiesterase 10 in Complex with 5- Methyl-2-Phenyl-4-(2-Quinolin-8-Yloxyethyl)-1,3-Oxazole 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 5- Methyl-2-Phenyl-4-(2-Quinolin-8-Yloxyethyl)-1,3-Oxazole (pdb code 5sh1). 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 5- Methyl-2-Phenyl-4-(2-Quinolin-8-Yloxyethyl)-1,3-Oxazole, PDB code: 5sh1:
Jump to Zinc binding site number: 1; 2; 3; 4;

Zinc binding site 1 out of 4 in 5sh1

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Zinc binding site 1 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 5- Methyl-2-Phenyl-4-(2-Quinolin-8-Yloxyethyl)-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 5- Methyl-2-Phenyl-4-(2-Quinolin-8-Yloxyethyl)-1,3-Oxazole within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn801

b:25.4
occ:1.00
 NE2 A:HIS563 2.0 21.0 1.0
OD2 A:ASP564 2.1 22.6 1.0
NE2 A:HIS529 2.1 22.1 1.0
OD1 A:ASP674 2.2 27.8 1.0
O A:HOH954 2.2 21.3 1.0
O A:HOH993 2.3 23.9 1.0
CD2 A:HIS563 3.0 20.6 1.0
CE1 A:HIS563 3.0 22.3 1.0
CG A:ASP674 3.1 26.3 1.0
CD2 A:HIS529 3.1 22.0 1.0
CG A:ASP564 3.1 21.3 1.0
CE1 A:HIS529 3.1 21.6 1.0
OD2 A:ASP674 3.3 32.2 1.0
OD1 A:ASP564 3.6 22.2 1.0
MG A:MG802 3.8 22.1 1.0
O A:HOH1009 4.0 20.8 1.0
ND1 A:HIS563 4.1 20.8 1.0
CG A:HIS563 4.1 20.5 1.0
ND1 A:HIS529 4.2 21.3 1.0
CG A:HIS529 4.2 21.8 1.0
O A:HOH942 4.2 30.6 1.0
CB A:ASP564 4.2 20.8 1.0
CD2 A:HIS525 4.2 26.9 1.0
CB A:ASP674 4.4 25.5 1.0
O A:HOH1025 4.5 46.5 1.0
NE2 A:HIS525 4.6 25.5 1.0
O A:HOH945 4.6 18.5 1.0
CG2 A:VAL533 4.7 20.7 1.0
O A:ASP674 4.8 25.5 1.0
CA A:ASP674 4.9 22.8 1.0

Zinc binding site 2 out of 4 in 5sh1

Go back to Zinc Binding Sites List in 5sh1
Zinc binding site 2 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 5- Methyl-2-Phenyl-4-(2-Quinolin-8-Yloxyethyl)-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 5- Methyl-2-Phenyl-4-(2-Quinolin-8-Yloxyethyl)-1,3-Oxazole within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Zn801

b:24.7
occ:1.00
 NE2 B:HIS563 2.0 17.5 1.0
OD1 B:ASP674 2.1 21.4 1.0
O B:HOH944 2.1 13.8 1.0
NE2 B:HIS529 2.1 20.1 1.0
OD2 B:ASP564 2.2 21.3 1.0
O B:HOH989 2.3 24.9 1.0
CD2 B:HIS563 3.0 19.3 1.0
CG B:ASP674 3.0 22.1 1.0
CE1 B:HIS563 3.1 19.2 1.0
CD2 B:HIS529 3.1 21.4 1.0
CE1 B:HIS529 3.2 20.9 1.0
CG B:ASP564 3.2 20.6 1.0
OD2 B:ASP674 3.3 23.1 1.0
OD1 B:ASP564 3.6 20.3 1.0
MG B:MG802 3.8 16.0 1.0
O B:HOH996 4.0 18.6 1.0
CG B:HIS563 4.1 18.8 1.0
O B:HOH999 4.1 29.9 1.0
ND1 B:HIS563 4.1 18.7 1.0
CD2 B:HIS525 4.2 24.1 1.0
CG B:HIS529 4.2 21.0 1.0
ND1 B:HIS529 4.2 21.2 1.0
CB B:ASP564 4.4 20.5 1.0
CB B:ASP674 4.4 21.1 1.0
NE2 B:HIS525 4.5 25.5 1.0
O B:HOH925 4.6 18.3 1.0
CG2 B:VAL533 4.7 21.1 1.0
CA B:ASP674 4.8 20.9 1.0
O B:ASP674 4.9 20.5 1.0

Zinc binding site 3 out of 4 in 5sh1

Go back to Zinc Binding Sites List in 5sh1
Zinc binding site 3 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 5- Methyl-2-Phenyl-4-(2-Quinolin-8-Yloxyethyl)-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 5- Methyl-2-Phenyl-4-(2-Quinolin-8-Yloxyethyl)-1,3-Oxazole within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Zn801

b:27.8
occ:1.00
 O C:HOH939 2.1 17.9 1.0
NE2 C:HIS529 2.1 21.5 1.0
NE2 C:HIS563 2.1 21.3 1.0
OD1 C:ASP674 2.1 25.1 1.0
OD2 C:ASP564 2.1 22.8 1.0
O C:HOH1001 2.2 25.5 1.0
CD2 C:HIS563 3.0 21.2 1.0
CD2 C:HIS529 3.0 21.3 1.0
CG C:ASP674 3.0 24.0 1.0
CG C:ASP564 3.1 21.3 1.0
CE1 C:HIS529 3.1 23.0 1.0
CE1 C:HIS563 3.2 21.0 1.0
OD2 C:ASP674 3.3 26.0 1.0
OD1 C:ASP564 3.5 22.7 1.0
MG C:MG802 3.8 22.4 1.0
O C:HOH1033 4.1 22.1 1.0
CD2 C:HIS525 4.1 27.8 1.0
CG C:HIS563 4.2 21.1 1.0
CG C:HIS529 4.2 22.2 1.0
ND1 C:HIS529 4.2 22.7 1.0
ND1 C:HIS563 4.3 19.2 1.0
CB C:ASP564 4.3 19.9 1.0
O C:HOH1018 4.3 37.0 1.0
CB C:ASP674 4.4 24.2 1.0
O C:HOH1002 4.4 50.5 1.0
O C:HOH926 4.5 21.3 1.0
NE2 C:HIS525 4.5 27.6 1.0
CG2 C:VAL533 4.7 20.8 1.0
CA C:ASP674 4.8 23.0 1.0
O C:ASP674 4.9 25.1 1.0

Zinc binding site 4 out of 4 in 5sh1

Go back to Zinc Binding Sites List in 5sh1
Zinc binding site 4 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 5- Methyl-2-Phenyl-4-(2-Quinolin-8-Yloxyethyl)-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 5- Methyl-2-Phenyl-4-(2-Quinolin-8-Yloxyethyl)-1,3-Oxazole within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Zn801

b:35.7
occ:1.00
 NE2 D:HIS563 2.0 25.6 1.0
OD1 D:ASP674 2.2 35.7 1.0
NE2 D:HIS529 2.2 33.8 1.0
O D:HOH948 2.2 23.9 1.0
OD2 D:ASP564 2.2 32.4 1.0
O D:HOH957 2.3 32.0 1.0
CD2 D:HIS563 2.9 26.9 1.0
CG D:ASP674 3.1 33.7 1.0
CE1 D:HIS563 3.1 28.3 1.0
CG D:ASP564 3.1 29.6 1.0
CE1 D:HIS529 3.2 34.6 1.0
CD2 D:HIS529 3.2 34.1 1.0
OD2 D:ASP674 3.3 35.2 1.0
OD1 D:ASP564 3.6 29.6 1.0
MG D:MG802 3.9 32.3 1.0
CG D:HIS563 4.1 27.4 1.0
O D:HOH958 4.1 41.3 1.0
O D:HOH963 4.1 34.0 1.0
CD2 D:HIS525 4.1 35.8 1.0
ND1 D:HIS563 4.2 26.8 1.0
CB D:ASP564 4.3 30.3 1.0
ND1 D:HIS529 4.3 33.6 1.0
CG D:HIS529 4.3 31.7 1.0
CB D:ASP674 4.4 34.0 1.0
NE2 D:HIS525 4.5 39.0 1.0
O D:HOH938 4.5 31.1 1.0
CG2 D:VAL533 4.7 33.7 1.0
O D:ASP674 4.8 34.7 1.0
CA D:ASP674 4.9 32.7 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 05:22:59 2024

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