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Zinc in PDB 5sjr: Crystal Structure of Human Phosphodiesterase 10 in Complex with (2R)- 2-[[3-Cyano-2-[4-(2-Ethoxyphenyl)Phenyl]-6-Fluoroquinolin-4- Yl]Amino]Propanoic Acid

Enzymatic activity of Crystal Structure of Human Phosphodiesterase 10 in Complex with (2R)- 2-[[3-Cyano-2-[4-(2-Ethoxyphenyl)Phenyl]-6-Fluoroquinolin-4- Yl]Amino]Propanoic Acid

All present enzymatic activity of Crystal Structure of Human Phosphodiesterase 10 in Complex with (2R)- 2-[[3-Cyano-2-[4-(2-Ethoxyphenyl)Phenyl]-6-Fluoroquinolin-4- Yl]Amino]Propanoic Acid:
3.1.4.17;

Protein crystallography data

The structure of Crystal Structure of Human Phosphodiesterase 10 in Complex with (2R)- 2-[[3-Cyano-2-[4-(2-Ethoxyphenyl)Phenyl]-6-Fluoroquinolin-4- Yl]Amino]Propanoic Acid, PDB code: 5sjr 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) 43.77 / 2.10
Space group H 3
Cell size a, b, c (Å), α, β, γ (°) 135.36, 135.36, 235.79, 90, 90, 120
R / Rfree (%) 20.9 / 26.3

Other elements in 5sjr:

The structure of Crystal Structure of Human Phosphodiesterase 10 in Complex with (2R)- 2-[[3-Cyano-2-[4-(2-Ethoxyphenyl)Phenyl]-6-Fluoroquinolin-4- Yl]Amino]Propanoic Acid also contains other interesting chemical elements:

Fluorine (F) 4 atoms
Magnesium (Mg) 4 atoms
Chlorine (Cl) 1 atom

Zinc Binding Sites:

The binding sites of Zinc atom in the Crystal Structure of Human Phosphodiesterase 10 in Complex with (2R)- 2-[[3-Cyano-2-[4-(2-Ethoxyphenyl)Phenyl]-6-Fluoroquinolin-4- Yl]Amino]Propanoic Acid (pdb code 5sjr). 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 (2R)- 2-[[3-Cyano-2-[4-(2-Ethoxyphenyl)Phenyl]-6-Fluoroquinolin-4- Yl]Amino]Propanoic Acid, PDB code: 5sjr:
Jump to Zinc binding site number: 1; 2; 3; 4;

Zinc binding site 1 out of 4 in 5sjr

Go back to Zinc Binding Sites List in 5sjr
Zinc binding site 1 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with (2R)- 2-[[3-Cyano-2-[4-(2-Ethoxyphenyl)Phenyl]-6-Fluoroquinolin-4- Yl]Amino]Propanoic Acid


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 (2R)- 2-[[3-Cyano-2-[4-(2-Ethoxyphenyl)Phenyl]-6-Fluoroquinolin-4- Yl]Amino]Propanoic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn802

b:38.3
occ:1.00
 O A:HOH924 1.8 36.9 1.0
NE2 A:HIS529 2.0 36.6 1.0
OD2 A:ASP564 2.1 37.3 1.0
OD1 A:ASP674 2.2 37.0 1.0
NE2 A:HIS563 2.3 30.7 1.0
O A:HOH953 2.4 32.2 1.0
CE1 A:HIS529 3.0 38.0 1.0
CD2 A:HIS529 3.0 37.3 1.0
CD2 A:HIS563 3.1 31.6 1.0
CG A:ASP564 3.1 28.9 1.0
CG A:ASP674 3.2 36.1 1.0
CE1 A:HIS563 3.4 33.7 1.0
OD2 A:ASP674 3.4 35.5 1.0
OD1 A:ASP564 3.6 27.4 1.0
MG A:MG803 3.7 30.4 1.0
O A:HOH972 4.0 50.3 1.0
ND1 A:HIS529 4.1 38.2 1.0
CD2 A:HIS525 4.2 32.7 1.0
CG A:HIS529 4.2 34.8 1.0
CB A:ASP564 4.2 27.2 1.0
O A:HOH935 4.3 35.4 1.0
CG A:HIS563 4.3 31.8 1.0
ND1 A:HIS563 4.4 29.3 1.0
NE2 A:HIS525 4.5 32.5 1.0
CB A:ASP674 4.5 34.5 1.0
CG2 A:VAL533 4.7 31.7 1.0
O A:HOH905 4.7 23.9 1.0
O A:HOH973 4.9 47.8 1.0
O A:ASP674 4.9 35.1 1.0
CA A:ASP674 4.9 34.4 1.0

Zinc binding site 2 out of 4 in 5sjr

Go back to Zinc Binding Sites List in 5sjr
Zinc binding site 2 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with (2R)- 2-[[3-Cyano-2-[4-(2-Ethoxyphenyl)Phenyl]-6-Fluoroquinolin-4- Yl]Amino]Propanoic Acid


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 (2R)- 2-[[3-Cyano-2-[4-(2-Ethoxyphenyl)Phenyl]-6-Fluoroquinolin-4- Yl]Amino]Propanoic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Zn802

b:33.1
occ:1.00
 OD2 B:ASP564 2.1 24.8 1.0
OD1 B:ASP674 2.1 25.1 1.0
NE2 B:HIS529 2.1 27.3 1.0
NE2 B:HIS563 2.2 25.7 1.0
O B:HOH912 2.3 22.2 1.0
O B:HOH937 2.7 38.4 1.0
CG B:ASP674 3.0 28.0 1.0
CD2 B:HIS529 3.1 29.6 1.0
CD2 B:HIS563 3.1 25.6 1.0
CG B:ASP564 3.1 32.2 1.0
CE1 B:HIS529 3.2 32.6 1.0
CE1 B:HIS563 3.2 24.3 1.0
OD2 B:ASP674 3.2 26.9 1.0
OD1 B:ASP564 3.6 32.3 1.0
MG B:MG803 3.8 21.6 1.0
O B:HOH965 3.9 24.9 1.0
O B:HOH961 3.9 40.3 1.0
CD2 B:HIS525 4.1 28.8 1.0
CG B:HIS563 4.2 24.9 1.0
CB B:ASP564 4.2 29.8 1.0
CG B:HIS529 4.2 29.9 1.0
ND1 B:HIS563 4.3 25.5 1.0
ND1 B:HIS529 4.3 27.2 1.0
NE2 B:HIS525 4.4 33.2 1.0
CB B:ASP674 4.4 28.3 1.0
CG2 B:VAL533 4.6 29.2 1.0
O B:HOH932 4.8 22.3 1.0
CA B:ASP674 4.8 29.0 1.0
O B:ASP674 4.9 36.0 1.0

Zinc binding site 3 out of 4 in 5sjr

Go back to Zinc Binding Sites List in 5sjr
Zinc binding site 3 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with (2R)- 2-[[3-Cyano-2-[4-(2-Ethoxyphenyl)Phenyl]-6-Fluoroquinolin-4- Yl]Amino]Propanoic Acid


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 (2R)- 2-[[3-Cyano-2-[4-(2-Ethoxyphenyl)Phenyl]-6-Fluoroquinolin-4- Yl]Amino]Propanoic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Zn802

b:33.2
occ:1.00
 O C:HOH910 2.1 19.0 1.0
OD2 C:ASP564 2.2 25.1 1.0
OD1 C:ASP674 2.2 27.8 1.0
NE2 C:HIS529 2.2 37.9 1.0
NE2 C:HIS563 2.2 27.1 1.0
O C:HOH944 2.8 42.9 1.0
CG C:ASP674 2.9 29.1 1.0
OD2 C:ASP674 2.9 28.9 1.0
CD2 C:HIS563 3.0 22.6 1.0
CD2 C:HIS529 3.1 31.2 1.0
CG C:ASP564 3.2 25.1 1.0
CE1 C:HIS529 3.3 38.3 1.0
CE1 C:HIS563 3.4 26.8 1.0
OD1 C:ASP564 3.6 28.2 1.0
MG C:MG803 3.8 25.5 1.0
O C:HOH1003 4.1 34.2 1.0
O C:HOH985 4.2 23.9 1.0
CG C:HIS563 4.2 25.4 1.0
CD2 C:HIS525 4.3 34.2 1.0
CG C:HIS529 4.3 30.8 1.0
ND1 C:HIS529 4.4 34.1 1.0
CB C:ASP674 4.4 30.9 1.0
ND1 C:HIS563 4.4 26.0 1.0
CB C:ASP564 4.4 22.9 1.0
O C:HOH936 4.5 24.4 1.0
NE2 C:HIS525 4.7 33.4 1.0
CG2 C:VAL533 4.8 27.3 1.0
CA C:ASP674 4.8 32.0 1.0
O C:HOH967 4.9 30.1 1.0
O C:ASP674 5.0 31.1 1.0

Zinc binding site 4 out of 4 in 5sjr

Go back to Zinc Binding Sites List in 5sjr
Zinc binding site 4 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with (2R)- 2-[[3-Cyano-2-[4-(2-Ethoxyphenyl)Phenyl]-6-Fluoroquinolin-4- Yl]Amino]Propanoic Acid


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 (2R)- 2-[[3-Cyano-2-[4-(2-Ethoxyphenyl)Phenyl]-6-Fluoroquinolin-4- Yl]Amino]Propanoic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Zn802

b:49.8
occ:1.00
 O D:HOH915 1.8 36.9 1.0
NE2 D:HIS563 2.1 38.8 1.0
OD2 D:ASP564 2.1 57.0 1.0
NE2 D:HIS529 2.2 40.4 1.0
O D:HOH937 2.3 45.9 1.0
OD1 D:ASP674 2.3 49.0 1.0
CD2 D:HIS563 3.0 39.7 1.0
CD2 D:HIS529 3.0 42.7 1.0
CG D:ASP564 3.1 47.1 1.0
CE1 D:HIS563 3.2 41.4 1.0
CG D:ASP674 3.2 49.1 1.0
CE1 D:HIS529 3.3 39.9 1.0
OD2 D:ASP674 3.6 51.5 1.0
OD1 D:ASP564 3.8 51.9 1.0
O D:HOH935 3.8 55.5 1.0
MG D:MG803 4.0 52.8 1.0
CB D:ASP564 4.1 46.7 1.0
CG D:HIS563 4.2 39.4 1.0
CG D:HIS529 4.2 41.6 1.0
ND1 D:HIS563 4.2 38.2 1.0
CD2 D:HIS525 4.2 47.3 1.0
ND1 D:HIS529 4.3 43.6 1.0
O D:HOH922 4.4 42.7 1.0
O D:HOH906 4.5 46.7 1.0
O D:HOH932 4.6 55.5 1.0
CG2 D:VAL533 4.6 45.8 1.0
NE2 D:HIS525 4.6 47.0 1.0
CB D:ASP674 4.6 51.6 1.0
O D:ASP674 4.9 49.0 1.0
CA D:ASP674 5.0 49.0 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 06:06:32 2024

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