Atomistry » Zinc » PDB 5sj8-5skb » 5sjr
Atomistry »
  Zinc »
    PDB 5sj8-5skb »
      5sjr »

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

Last articles

Zn in 9JYW
Zn in 9IR4
Zn in 9IR3
Zn in 9GMX
Zn in 9GMW
Zn in 9JEJ
Zn in 9ERF
Zn in 9ERE
Zn in 9EGV
Zn in 9EGW
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy