Atomistry » Fluorine » PDB 5sjr-5sog » 5sjr
Atomistry »
  Fluorine »
    PDB 5sjr-5sog »
      5sjr »

Fluorine 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:

Magnesium (Mg) 4 atoms
Zinc (Zn) 4 atoms
Chlorine (Cl) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine 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 Fluorine atom.
In total 4 binding sites of Fluorine 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 Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in 5sjr

Go back to Fluorine Binding Sites List in 5sjr
Fluorine 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 Fluorine with other atoms in the F 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:F801

b:45.4
occ:1.00
 F26 A:K63801 0.0 45.4 1.0
C23 A:K63801 1.3 35.6 1.0
C14 A:K63801 2.3 34.9 1.0
C25 A:K63801 2.3 34.2 1.0
CB A:PRO712 3.0 55.4 1.0
OE1 A:GLU721 3.2 76.4 1.0
C5 A:K63801 3.6 35.0 1.0
C18 A:K63801 3.6 35.7 1.0
CB A:GLU721 3.6 50.0 1.0
C A:PRO712 3.7 41.7 1.0
O A:PRO712 3.7 45.1 1.0
O A:LYS718 3.9 51.0 1.0
CA A:PRO712 3.9 52.3 1.0
CB A:LYS718 4.0 58.0 1.0
C7 A:K63801 4.1 32.1 1.0
N A:MET713 4.1 39.0 1.0
CD A:GLU721 4.2 67.5 1.0
CG A:PRO712 4.3 54.5 1.0
O A:GLU721 4.4 40.2 1.0
CG A:GLU721 4.5 56.7 1.0
O A:HOH969 4.6 56.2 1.0
C A:GLU721 4.7 45.8 1.0
CA A:MET713 4.7 43.9 1.0
C2 A:K63801 4.7 36.4 1.0
CA A:GLU721 4.7 44.3 1.0
CD A:LYS718 4.7 67.7 1.0
N6 A:K63801 4.8 40.7 1.0
C A:LYS718 4.8 49.0 1.0
CG A:LYS718 4.9 61.7 1.0
CA A:LYS718 5.0 52.0 1.0

Fluorine binding site 2 out of 4 in 5sjr

Go back to Fluorine Binding Sites List in 5sjr
Fluorine 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 Fluorine with other atoms in the F 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:F801

b:42.2
occ:1.00
 F26 B:K63801 0.0 42.2 1.0
C23 B:K63801 1.3 38.9 1.0
C14 B:K63801 2.3 37.9 1.0
C25 B:K63801 2.4 38.2 1.0
CB B:GLU721 3.4 52.1 1.0
CB B:PRO712 3.4 44.2 1.0
OE1 B:GLU721 3.5 80.5 1.0
C5 B:K63801 3.5 37.6 1.0
C18 B:K63801 3.6 35.8 1.0
CB B:LYS718 3.8 42.8 1.0
O B:PRO712 3.9 47.7 1.0
C B:PRO712 4.0 40.9 1.0
CD B:GLU721 4.0 70.9 1.0
O B:LYS718 4.0 42.7 1.0
C7 B:K63801 4.1 31.4 1.0
CA B:PRO712 4.3 42.0 1.0
CG B:GLU721 4.3 61.1 1.0
O B:GLU721 4.3 39.6 1.0
CD B:LYS718 4.3 51.8 1.0
N B:MET713 4.4 46.0 1.0
C B:GLU721 4.4 38.3 1.0
CA B:GLU721 4.5 44.5 1.0
O B:HOH943 4.6 39.0 1.0
CG B:LYS718 4.6 49.1 1.0
C2 B:K63801 4.7 40.0 1.0
CG B:PRO712 4.7 40.9 1.0
OE2 B:GLU721 4.8 81.1 1.0
C B:LYS718 4.8 38.5 1.0
CA B:LYS718 4.9 39.2 1.0
N6 B:K63801 4.9 46.2 1.0
CA B:MET713 4.9 46.4 1.0

Fluorine binding site 3 out of 4 in 5sjr

Go back to Fluorine Binding Sites List in 5sjr
Fluorine 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 Fluorine with other atoms in the F 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:F801

b:48.1
occ:1.00
 F26 C:K63801 0.0 48.1 1.0
C23 C:K63801 1.3 43.6 1.0
C25 C:K63801 2.3 41.7 1.0
C14 C:K63801 2.4 41.1 1.0
CB C:GLU721 3.3 53.4 1.0
CB C:PRO712 3.4 50.8 1.0
C18 C:K63801 3.6 41.1 1.0
OE1 C:GLU721 3.6 81.3 1.0
C5 C:K63801 3.6 41.7 1.0
O C:LYS718 3.7 53.6 1.0
CB C:LYS718 3.7 54.2 1.0
O C:PRO712 3.8 44.0 1.0
C C:PRO712 3.9 47.9 1.0
CD C:GLU721 4.0 68.4 1.0
C7 C:K63801 4.1 37.7 1.0
CA C:PRO712 4.2 46.6 1.0
CG C:GLU721 4.2 57.2 1.0
O C:GLU721 4.2 53.2 1.0
N C:MET713 4.3 45.2 1.0
O C:HOH952 4.3 43.2 1.0
C C:GLU721 4.4 51.5 1.0
CA C:GLU721 4.4 49.5 1.0
CD C:LYS718 4.6 67.7 1.0
C C:LYS718 4.6 49.1 1.0
CA C:MET713 4.7 44.0 1.0
CG C:PRO712 4.7 46.4 1.0
OE2 C:GLU721 4.7 80.0 1.0
CG C:LYS718 4.7 61.6 1.0
CA C:LYS718 4.8 51.7 1.0
C2 C:K63801 4.9 45.3 1.0

Fluorine binding site 4 out of 4 in 5sjr

Go back to Fluorine Binding Sites List in 5sjr
Fluorine 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 Fluorine with other atoms in the F 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:F801

b:61.9
occ:1.00
 F26 D:K63801 0.0 61.9 1.0
C23 D:K63801 1.3 59.2 1.0
C14 D:K63801 2.3 59.1 1.0
C25 D:K63801 2.4 57.6 1.0
CB D:GLU721 3.3 78.5 1.0
CB D:PRO712 3.5 55.1 1.0
C5 D:K63801 3.6 58.2 1.0
C18 D:K63801 3.6 61.1 1.0
OE1 D:GLU721 3.6 82.6 1.0
O D:LYS718 3.7 61.5 1.0
O D:PRO712 3.8 56.1 1.0
CD D:GLU721 3.9 91.4 1.0
C D:PRO712 4.0 56.1 1.0
CB D:LYS718 4.0 82.5 1.0
C7 D:K63801 4.2 60.5 1.0
CG D:GLU721 4.2 79.2 1.0
O D:GLU721 4.3 70.1 1.0
N D:MET713 4.3 57.9 1.0
CA D:PRO712 4.4 54.3 1.0
C D:GLU721 4.4 71.7 1.0
CA D:GLU721 4.4 74.3 1.0
OE2 D:GLU721 4.6 87.7 1.0
CD D:LYS718 4.6 88.7 1.0
CG D:PRO712 4.7 56.5 1.0
C D:LYS718 4.7 69.7 1.0
C2 D:K63801 4.7 57.3 1.0
CA D:MET713 4.8 63.8 1.0
N6 D:K63801 4.8 58.2 1.0
CG D:LYS718 4.8 87.6 1.0
CA D:LYS718 5.0 76.6 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: Thu Aug 1 14:34:27 2024

Last articles

Zn in 9MJ5
Zn in 9HNW
Zn in 9G0L
Zn in 9FNE
Zn in 9DZN
Zn in 9E0I
Zn in 9D32
Zn in 9DAK
Zn in 8ZXC
Zn in 8ZUF
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy