Atomistry » Fluorine » PDB 5sb0-5sjo » 5sje
Atomistry »
  Fluorine »
    PDB 5sb0-5sjo »
      5sje »

Fluorine in PDB 5sje: Crystal Structure of Human Phosphodiesterase 10 in Complex with 3-[2- (2,2-Difluoro-1,3-Benzodioxol-4-Yl)Pyrazol-3-Yl]-1-(3- Methylsulfonylphenyl)Pyridazin-4-One

Enzymatic activity of Crystal Structure of Human Phosphodiesterase 10 in Complex with 3-[2- (2,2-Difluoro-1,3-Benzodioxol-4-Yl)Pyrazol-3-Yl]-1-(3- Methylsulfonylphenyl)Pyridazin-4-One

All present enzymatic activity of Crystal Structure of Human Phosphodiesterase 10 in Complex with 3-[2- (2,2-Difluoro-1,3-Benzodioxol-4-Yl)Pyrazol-3-Yl]-1-(3- Methylsulfonylphenyl)Pyridazin-4-One:
3.1.4.17;

Protein crystallography data

The structure of Crystal Structure of Human Phosphodiesterase 10 in Complex with 3-[2- (2,2-Difluoro-1,3-Benzodioxol-4-Yl)Pyrazol-3-Yl]-1-(3- Methylsulfonylphenyl)Pyridazin-4-One, PDB code: 5sje was solved by C.Joseph, J.Benz, A.Flohr, R.M.Rodriguez-Sarmiento, M.G.Rudolph, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 43.52 / 2.10
Space group H 3
Cell size a, b, c (Å), α, β, γ (°) 135.28, 135.28, 235.11, 90, 90, 120
R / Rfree (%) 18.9 / 23.2

Other elements in 5sje:

The structure of Crystal Structure of Human Phosphodiesterase 10 in Complex with 3-[2- (2,2-Difluoro-1,3-Benzodioxol-4-Yl)Pyrazol-3-Yl]-1-(3- Methylsulfonylphenyl)Pyridazin-4-One also contains other interesting chemical elements:

Praseodymium (Pr) 8 atoms
Zinc (Zn) 4 atoms
Chlorine (Cl) 1 atom
Magnesium (Mg) 4 atoms

Fluorine Binding Sites:

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 16;

Binding sites:

The binding sites of Fluorine atom in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 3-[2- (2,2-Difluoro-1,3-Benzodioxol-4-Yl)Pyrazol-3-Yl]-1-(3- Methylsulfonylphenyl)Pyridazin-4-One (pdb code 5sje). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 16 binding sites of Fluorine where determined in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 3-[2- (2,2-Difluoro-1,3-Benzodioxol-4-Yl)Pyrazol-3-Yl]-1-(3- Methylsulfonylphenyl)Pyridazin-4-One, PDB code: 5sje:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Fluorine binding site 1 out of 16 in 5sje

Go back to Fluorine Binding Sites List in 5sje
Fluorine binding site 1 out of 16 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 3-[2- (2,2-Difluoro-1,3-Benzodioxol-4-Yl)Pyrazol-3-Yl]-1-(3- Methylsulfonylphenyl)Pyridazin-4-One


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 3-[2- (2,2-Difluoro-1,3-Benzodioxol-4-Yl)Pyrazol-3-Yl]-1-(3- Methylsulfonylphenyl)Pyridazin-4-One within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F804

b:38.7
occ:0.50
 F25 A:K1I804 0.0 38.7 0.5
F25 A:K1I804 0.1 39.3 0.5
C8 A:K1I804 1.4 38.0 0.5
C8 A:K1I804 1.4 37.2 0.5
F26 A:K1I804 2.3 38.4 0.5
O11 A:K1I804 2.3 36.5 0.5
O10 A:K1I804 2.3 36.9 0.5
F26 A:K1I804 2.3 37.8 0.5
O11 A:K1I804 2.3 35.9 0.5
O10 A:K1I804 2.4 36.1 0.5
OD2 A:ASP674 2.8 34.2 1.0
O A:HOH959 3.0 26.2 1.0
CG A:ASP674 3.1 28.4 1.0
C14 A:K1I804 3.2 34.4 0.5
C5 A:K1I804 3.2 34.0 0.5
C14 A:K1I804 3.3 33.6 0.5
C5 A:K1I804 3.3 33.0 0.5
O A:HOH1004 3.3 23.1 1.0
O A:HOH905 3.4 26.0 1.0
OD1 A:ASP674 3.5 27.1 1.0
O A:HOH949 3.6 26.2 1.0
CB A:ASP674 3.9 28.1 1.0
CD2 A:LEU675 4.1 32.7 1.0
O A:THR633 4.1 27.0 1.0
O A:HOH1013 4.2 24.6 1.0
O A:HOH956 4.3 24.9 1.0
ZN A:ZN801 4.5 28.1 1.0
C29 A:K1I804 4.5 31.9 0.5
O A:HOH1017 4.5 23.5 1.0
C7 A:K1I804 4.5 32.6 0.5
C29 A:K1I804 4.5 31.3 0.5
C7 A:K1I804 4.6 31.4 0.5
O A:ASP674 4.6 27.6 1.0
C A:ASP674 4.7 25.8 1.0
CA A:ASP674 4.9 25.4 1.0
MG A:MG802 5.0 20.1 1.0

Fluorine binding site 2 out of 16 in 5sje

Go back to Fluorine Binding Sites List in 5sje
Fluorine binding site 2 out of 16 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 3-[2- (2,2-Difluoro-1,3-Benzodioxol-4-Yl)Pyrazol-3-Yl]-1-(3- Methylsulfonylphenyl)Pyridazin-4-One


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 3-[2- (2,2-Difluoro-1,3-Benzodioxol-4-Yl)Pyrazol-3-Yl]-1-(3- Methylsulfonylphenyl)Pyridazin-4-One within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F804

b:39.3
occ:0.50
 F25 A:K1I804 0.0 39.3 0.5
F25 A:K1I804 0.1 38.7 0.5
C8 A:K1I804 1.4 38.0 0.5
C8 A:K1I804 1.5 37.2 0.5
F26 A:K1I804 2.3 38.4 0.5
O11 A:K1I804 2.3 36.5 0.5
O10 A:K1I804 2.4 36.9 0.5
F26 A:K1I804 2.4 37.8 0.5
O10 A:K1I804 2.4 36.1 0.5
O11 A:K1I804 2.4 35.9 0.5
OD2 A:ASP674 2.8 34.2 1.0
O A:HOH959 3.0 26.2 1.0
CG A:ASP674 3.1 28.4 1.0
C14 A:K1I804 3.3 34.4 0.5
C5 A:K1I804 3.3 34.0 0.5
C5 A:K1I804 3.3 33.0 0.5
C14 A:K1I804 3.3 33.6 0.5
O A:HOH1004 3.3 23.1 1.0
O A:HOH905 3.4 26.0 1.0
OD1 A:ASP674 3.4 27.1 1.0
O A:HOH949 3.6 26.2 1.0
CB A:ASP674 3.8 28.1 1.0
CD2 A:LEU675 4.1 32.7 1.0
O A:THR633 4.1 27.0 1.0
O A:HOH1013 4.2 24.6 1.0
O A:HOH956 4.4 24.9 1.0
ZN A:ZN801 4.4 28.1 1.0
O A:HOH1017 4.5 23.5 1.0
C29 A:K1I804 4.5 31.9 0.5
C7 A:K1I804 4.6 32.6 0.5
O A:ASP674 4.6 27.6 1.0
C7 A:K1I804 4.6 31.4 0.5
C29 A:K1I804 4.6 31.3 0.5
C A:ASP674 4.7 25.8 1.0
CA A:ASP674 4.9 25.4 1.0
MG A:MG802 5.0 20.1 1.0

Fluorine binding site 3 out of 16 in 5sje

Go back to Fluorine Binding Sites List in 5sje
Fluorine binding site 3 out of 16 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 3-[2- (2,2-Difluoro-1,3-Benzodioxol-4-Yl)Pyrazol-3-Yl]-1-(3- Methylsulfonylphenyl)Pyridazin-4-One


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 3-[2- (2,2-Difluoro-1,3-Benzodioxol-4-Yl)Pyrazol-3-Yl]-1-(3- Methylsulfonylphenyl)Pyridazin-4-One within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F804

b:37.8
occ:0.50
 F26 A:K1I804 0.0 37.8 0.5
F26 A:K1I804 0.1 38.4 0.5
C8 A:K1I804 1.4 38.0 0.5
C8 A:K1I804 1.4 37.2 0.5
O10 A:K1I804 2.3 36.9 0.5
O10 A:K1I804 2.3 36.1 0.5
F25 A:K1I804 2.3 38.7 0.5
O11 A:K1I804 2.3 36.5 0.5
O11 A:K1I804 2.3 35.9 0.5
F25 A:K1I804 2.4 39.3 0.5
C5 A:K1I804 3.2 34.0 0.5
C14 A:K1I804 3.2 34.4 0.5
C5 A:K1I804 3.2 33.0 0.5
C14 A:K1I804 3.2 33.6 0.5
CB A:LEU635 3.3 30.2 1.0
O A:HOH1013 3.4 24.6 1.0
CD1 A:LEU635 3.5 31.5 1.0
O A:HOH959 3.5 26.2 1.0
CG A:LEU635 3.7 31.5 1.0
CD2 A:LEU635 3.7 34.3 1.0
CD2 A:LEU675 3.9 32.7 1.0
C7 A:K1I804 4.4 32.6 0.5
CA A:LEU635 4.4 30.5 1.0
C29 A:K1I804 4.5 31.9 0.5
O23 A:K1I804 4.5 46.5 0.5
C29 A:K1I804 4.5 31.3 0.5
C7 A:K1I804 4.5 31.4 0.5
C33 A:K1I804 4.5 37.4 0.5
O A:THR633 4.5 27.0 1.0
C31 A:K1I804 4.6 35.8 0.5
N A:LEU635 4.6 27.8 1.0
OD2 A:ASP674 4.9 34.2 1.0

Fluorine binding site 4 out of 16 in 5sje

Go back to Fluorine Binding Sites List in 5sje
Fluorine binding site 4 out of 16 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 3-[2- (2,2-Difluoro-1,3-Benzodioxol-4-Yl)Pyrazol-3-Yl]-1-(3- Methylsulfonylphenyl)Pyridazin-4-One


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 3-[2- (2,2-Difluoro-1,3-Benzodioxol-4-Yl)Pyrazol-3-Yl]-1-(3- Methylsulfonylphenyl)Pyridazin-4-One within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F804

b:38.4
occ:0.50
 F26 A:K1I804 0.0 38.4 0.5
F26 A:K1I804 0.1 37.8 0.5
C8 A:K1I804 1.4 38.0 0.5
C8 A:K1I804 1.4 37.2 0.5
F25 A:K1I804 2.3 38.7 0.5
F25 A:K1I804 2.3 39.3 0.5
O10 A:K1I804 2.3 36.9 0.5
O11 A:K1I804 2.3 36.5 0.5
O11 A:K1I804 2.4 35.9 0.5
O10 A:K1I804 2.4 36.1 0.5
C5 A:K1I804 3.2 34.0 0.5
C14 A:K1I804 3.2 34.4 0.5
C14 A:K1I804 3.3 33.6 0.5
C5 A:K1I804 3.3 33.0 0.5
CB A:LEU635 3.3 30.2 1.0
O A:HOH1013 3.3 24.6 1.0
O A:HOH959 3.4 26.2 1.0
CD1 A:LEU635 3.5 31.5 1.0
CG A:LEU635 3.6 31.5 1.0
CD2 A:LEU635 3.7 34.3 1.0
CD2 A:LEU675 3.9 32.7 1.0
CA A:LEU635 4.4 30.5 1.0
O A:THR633 4.5 27.0 1.0
C7 A:K1I804 4.5 32.6 0.5
C29 A:K1I804 4.5 31.9 0.5
O23 A:K1I804 4.5 46.5 0.5
C29 A:K1I804 4.6 31.3 0.5
N A:LEU635 4.6 27.8 1.0
C7 A:K1I804 4.6 31.4 0.5
C33 A:K1I804 4.6 37.4 0.5
C31 A:K1I804 4.7 35.8 0.5
OD2 A:ASP674 4.8 34.2 1.0

Fluorine binding site 5 out of 16 in 5sje

Go back to Fluorine Binding Sites List in 5sje
Fluorine binding site 5 out of 16 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 3-[2- (2,2-Difluoro-1,3-Benzodioxol-4-Yl)Pyrazol-3-Yl]-1-(3- Methylsulfonylphenyl)Pyridazin-4-One


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Crystal Structure of Human Phosphodiesterase 10 in Complex with 3-[2- (2,2-Difluoro-1,3-Benzodioxol-4-Yl)Pyrazol-3-Yl]-1-(3- Methylsulfonylphenyl)Pyridazin-4-One within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F809

b:43.8
occ:0.50
 F25 B:K1I809 0.0 43.8 0.5
F25 B:K1I809 0.1 42.7 0.5
C8 B:K1I809 1.4 41.8 0.5
C8 B:K1I809 1.4 43.0 0.5
F26 B:K1I809 2.3 40.5 0.5
F26 B:K1I809 2.3 41.6 0.5
O11 B:K1I809 2.3 42.8 0.5
O10 B:K1I809 2.3 39.2 0.5
O11 B:K1I809 2.3 41.7 0.5
O10 B:K1I809 2.3 40.3 0.5
OD2 B:ASP674 2.8 22.7 1.0
O B:HOH952 3.0 26.8 1.0
C5 B:K1I809 3.2 36.1 0.5
C14 B:K1I809 3.2 37.7 0.5
C14 B:K1I809 3.2 36.7 0.5
CG B:ASP674 3.2 22.1 1.0
C5 B:K1I809 3.2 37.1 0.5
O B:HOH1002 3.4 23.4 1.0
O B:HOH986 3.5 22.6 1.0
O B:HOH923 3.6 17.6 1.0
OD1 B:ASP674 3.7 19.8 1.0
O B:HOH1019 4.0 31.5 1.0
CB B:ASP674 4.0 22.6 1.0
O B:THR633 4.1 22.4 1.0
CD2 B:LEU675 4.1 27.8 1.0
O B:HOH990 4.4 18.9 1.0
C7 B:K1I809 4.5 33.7 0.5
C29 B:K1I809 4.5 35.0 0.5
ZN B:ZN801 4.5 24.7 1.0
C29 B:K1I809 4.5 34.0 0.5
C7 B:K1I809 4.5 34.8 0.5
O B:HOH921 4.6 15.8 1.0
O B:ASP674 4.7 21.4 1.0
C B:ASP674 4.8 23.6 1.0

Fluorine binding site 6 out of 16 in 5sje

Go back to Fluorine Binding Sites List in 5sje
Fluorine binding site 6 out of 16 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 3-[2- (2,2-Difluoro-1,3-Benzodioxol-4-Yl)Pyrazol-3-Yl]-1-(3- Methylsulfonylphenyl)Pyridazin-4-One


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Crystal Structure of Human Phosphodiesterase 10 in Complex with 3-[2- (2,2-Difluoro-1,3-Benzodioxol-4-Yl)Pyrazol-3-Yl]-1-(3- Methylsulfonylphenyl)Pyridazin-4-One within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F809

b:42.7
occ:0.50
 F25 B:K1I809 0.0 42.7 0.5
F25 B:K1I809 0.1 43.8 0.5
C8 B:K1I809 1.4 41.8 0.5
C8 B:K1I809 1.4 43.0 0.5
O11 B:K1I809 2.3 42.8 0.5
F26 B:K1I809 2.3 40.5 0.5
O11 B:K1I809 2.3 41.7 0.5
F26 B:K1I809 2.3 41.6 0.5
O10 B:K1I809 2.3 39.2 0.5
O10 B:K1I809 2.4 40.3 0.5
OD2 B:ASP674 2.8 22.7 1.0
O B:HOH952 3.0 26.8 1.0
C14 B:K1I809 3.2 37.7 0.5
C14 B:K1I809 3.2 36.7 0.5
C5 B:K1I809 3.2 36.1 0.5
CG B:ASP674 3.2 22.1 1.0
C5 B:K1I809 3.2 37.1 0.5
O B:HOH1002 3.3 23.4 1.0
O B:HOH923 3.6 17.6 1.0
O B:HOH986 3.6 22.6 1.0
OD1 B:ASP674 3.7 19.8 1.0
O B:HOH1019 4.0 31.5 1.0
O B:THR633 4.0 22.4 1.0
CB B:ASP674 4.0 22.6 1.0
CD2 B:LEU675 4.2 27.8 1.0
O B:HOH990 4.3 18.9 1.0
C29 B:K1I809 4.5 35.0 0.5
ZN B:ZN801 4.5 24.7 1.0
C29 B:K1I809 4.5 34.0 0.5
O B:HOH921 4.5 15.8 1.0
C7 B:K1I809 4.5 33.7 0.5
C7 B:K1I809 4.5 34.8 0.5
O B:ASP674 4.8 21.4 1.0
C B:ASP674 4.9 23.6 1.0
MG B:MG802 5.0 17.4 1.0

Fluorine binding site 7 out of 16 in 5sje

Go back to Fluorine Binding Sites List in 5sje
Fluorine binding site 7 out of 16 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 3-[2- (2,2-Difluoro-1,3-Benzodioxol-4-Yl)Pyrazol-3-Yl]-1-(3- Methylsulfonylphenyl)Pyridazin-4-One


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Crystal Structure of Human Phosphodiesterase 10 in Complex with 3-[2- (2,2-Difluoro-1,3-Benzodioxol-4-Yl)Pyrazol-3-Yl]-1-(3- Methylsulfonylphenyl)Pyridazin-4-One within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F809

b:41.6
occ:0.50
 F26 B:K1I809 0.0 41.6 0.5
F26 B:K1I809 0.0 40.5 0.5
C8 B:K1I809 1.4 43.0 0.5
C8 B:K1I809 1.4 41.8 0.5
F25 B:K1I809 2.3 43.8 0.5
F25 B:K1I809 2.3 42.7 0.5
O10 B:K1I809 2.3 39.2 0.5
O10 B:K1I809 2.3 40.3 0.5
O11 B:K1I809 2.4 42.8 0.5
O11 B:K1I809 2.4 41.7 0.5
CB B:LEU635 3.2 26.1 1.0
O B:HOH1019 3.2 31.5 1.0
C5 B:K1I809 3.3 36.1 0.5
C5 B:K1I809 3.3 37.1 0.5
C14 B:K1I809 3.3 37.7 0.5
C14 B:K1I809 3.3 36.7 0.5
CD2 B:LEU635 3.4 29.6 1.0
CD1 B:LEU635 3.5 26.0 1.0
CG B:LEU635 3.5 27.1 1.0
O B:HOH952 3.6 26.8 1.0
CD2 B:LEU675 3.9 27.8 1.0
CA B:LEU635 4.3 24.6 1.0
C33 B:K1I809 4.4 36.7 0.5
O B:THR633 4.5 22.4 1.0
N B:LEU635 4.5 22.9 1.0
C31 B:K1I809 4.5 35.1 0.5
C7 B:K1I809 4.5 33.7 0.5
C7 B:K1I809 4.6 34.8 0.5
C29 B:K1I809 4.6 35.0 0.5
C29 B:K1I809 4.6 34.0 0.5
O23 B:K1I809 4.6 35.4 0.5
OD2 B:ASP674 4.8 22.7 1.0
CG B:LEU675 5.0 26.6 1.0

Fluorine binding site 8 out of 16 in 5sje

Go back to Fluorine Binding Sites List in 5sje
Fluorine binding site 8 out of 16 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 3-[2- (2,2-Difluoro-1,3-Benzodioxol-4-Yl)Pyrazol-3-Yl]-1-(3- Methylsulfonylphenyl)Pyridazin-4-One


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of Crystal Structure of Human Phosphodiesterase 10 in Complex with 3-[2- (2,2-Difluoro-1,3-Benzodioxol-4-Yl)Pyrazol-3-Yl]-1-(3- Methylsulfonylphenyl)Pyridazin-4-One within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F809

b:40.5
occ:0.50
 F26 B:K1I809 0.0 40.5 0.5
F26 B:K1I809 0.0 41.6 0.5
C8 B:K1I809 1.4 43.0 0.5
C8 B:K1I809 1.4 41.8 0.5
F25 B:K1I809 2.3 43.8 0.5
F25 B:K1I809 2.3 42.7 0.5
O10 B:K1I809 2.3 39.2 0.5
O11 B:K1I809 2.3 42.8 0.5
O10 B:K1I809 2.4 40.3 0.5
O11 B:K1I809 2.4 41.7 0.5
CB B:LEU635 3.1 26.1 1.0
O B:HOH1019 3.2 31.5 1.0
C5 B:K1I809 3.3 36.1 0.5
C5 B:K1I809 3.3 37.1 0.5
C14 B:K1I809 3.3 37.7 0.5
C14 B:K1I809 3.3 36.7 0.5
CD2 B:LEU635 3.4 29.6 1.0
CD1 B:LEU635 3.5 26.0 1.0
CG B:LEU635 3.5 27.1 1.0
O B:HOH952 3.6 26.8 1.0
CD2 B:LEU675 4.0 27.8 1.0
CA B:LEU635 4.3 24.6 1.0
C33 B:K1I809 4.4 36.7 0.5
O B:THR633 4.5 22.4 1.0
N B:LEU635 4.5 22.9 1.0
C31 B:K1I809 4.5 35.1 0.5
C7 B:K1I809 4.6 33.7 0.5
C7 B:K1I809 4.6 34.8 0.5
C29 B:K1I809 4.6 35.0 0.5
C29 B:K1I809 4.6 34.0 0.5
O23 B:K1I809 4.6 35.4 0.5
OD2 B:ASP674 4.8 22.7 1.0

Fluorine binding site 9 out of 16 in 5sje

Go back to Fluorine Binding Sites List in 5sje
Fluorine binding site 9 out of 16 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 3-[2- (2,2-Difluoro-1,3-Benzodioxol-4-Yl)Pyrazol-3-Yl]-1-(3- Methylsulfonylphenyl)Pyridazin-4-One


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 9 of Crystal Structure of Human Phosphodiesterase 10 in Complex with 3-[2- (2,2-Difluoro-1,3-Benzodioxol-4-Yl)Pyrazol-3-Yl]-1-(3- Methylsulfonylphenyl)Pyridazin-4-One within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F806

b:41.8
occ:0.50
 F25 C:K1I806 0.0 41.8 0.5
F25 C:K1I806 0.0 42.8 0.5
C8 C:K1I806 1.4 41.2 0.5
C8 C:K1I806 1.4 42.1 0.5
O10 C:K1I806 2.3 41.4 0.5
O10 C:K1I806 2.3 40.5 0.5
O11 C:K1I806 2.3 42.5 0.5
F26 C:K1I806 2.3 42.4 0.5
F26 C:K1I806 2.3 43.3 0.5
O11 C:K1I806 2.3 43.4 0.5
OD2 C:ASP674 2.8 29.0 1.0
O C:HOH976 2.9 20.7 1.0
CG C:ASP674 3.1 25.6 1.0
C5 C:K1I806 3.2 38.3 0.5
C5 C:K1I806 3.2 37.4 0.5
C14 C:K1I806 3.2 37.7 0.5
C14 C:K1I806 3.2 38.5 0.5
O C:HOH914 3.4 20.4 1.0
O C:HOH1005 3.4 22.6 1.0
O C:HOH988 3.4 25.8 1.0
OD1 C:ASP674 3.6 22.6 1.0
CB C:ASP674 3.9 25.6 1.0
O C:HOH1009 4.2 30.2 1.0
O C:THR633 4.2 26.8 1.0
CD2 C:LEU675 4.3 32.9 1.0
ZN C:ZN801 4.4 27.4 1.0
O C:HOH939 4.4 19.2 1.0
O C:HOH1023 4.4 23.1 1.0
C7 C:K1I806 4.5 35.3 0.5
C29 C:K1I806 4.5 37.2 0.5
C7 C:K1I806 4.5 34.3 0.5
C29 C:K1I806 4.5 38.0 0.5
O C:ASP674 4.8 25.6 1.0
C C:ASP674 4.8 26.1 1.0
CA C:ASP674 4.9 26.1 1.0
MG C:MG802 5.0 20.2 1.0

Fluorine binding site 10 out of 16 in 5sje

Go back to Fluorine Binding Sites List in 5sje
Fluorine binding site 10 out of 16 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 3-[2- (2,2-Difluoro-1,3-Benzodioxol-4-Yl)Pyrazol-3-Yl]-1-(3- Methylsulfonylphenyl)Pyridazin-4-One


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 10 of Crystal Structure of Human Phosphodiesterase 10 in Complex with 3-[2- (2,2-Difluoro-1,3-Benzodioxol-4-Yl)Pyrazol-3-Yl]-1-(3- Methylsulfonylphenyl)Pyridazin-4-One within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F806

b:42.8
occ:0.50
 F25 C:K1I806 0.0 42.8 0.5
F25 C:K1I806 0.0 41.8 0.5
C8 C:K1I806 1.4 41.2 0.5
C8 C:K1I806 1.4 42.1 0.5
O11 C:K1I806 2.3 42.5 0.5
O10 C:K1I806 2.3 41.4 0.5
O11 C:K1I806 2.3 43.4 0.5
F26 C:K1I806 2.3 42.4 0.5
F26 C:K1I806 2.3 43.3 0.5
O10 C:K1I806 2.3 40.5 0.5
OD2 C:ASP674 2.8 29.0 1.0
O C:HOH976 2.9 20.7 1.0
CG C:ASP674 3.2 25.6 1.0
C5 C:K1I806 3.2 38.3 0.5
C14 C:K1I806 3.2 37.7 0.5
C5 C:K1I806 3.2 37.4 0.5
C14 C:K1I806 3.2 38.5 0.5
O C:HOH914 3.3 20.4 1.0
O C:HOH1005 3.4 22.6 1.0
O C:HOH988 3.5 25.8 1.0
OD1 C:ASP674 3.6 22.6 1.0
CB C:ASP674 3.9 25.6 1.0
O C:HOH1009 4.2 30.2 1.0
O C:THR633 4.2 26.8 1.0
CD2 C:LEU675 4.3 32.9 1.0
ZN C:ZN801 4.4 27.4 1.0
O C:HOH939 4.4 19.2 1.0
O C:HOH1023 4.4 23.1 1.0
C29 C:K1I806 4.5 37.2 0.5
C7 C:K1I806 4.5 35.3 0.5
C29 C:K1I806 4.5 38.0 0.5
C7 C:K1I806 4.5 34.3 0.5
O C:ASP674 4.8 25.6 1.0
C C:ASP674 4.8 26.1 1.0
CA C:ASP674 4.9 26.1 1.0
MG C:MG802 5.0 20.2 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 14:25:56 2024

Last articles

Zn in 9JPJ
Zn in 9JP7
Zn in 9JPK
Zn in 9JPL
Zn in 9GN6
Zn in 9GN7
Zn in 9GKU
Zn in 9GKW
Zn in 9GKX
Zn in 9GL0
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy