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

Enzymatic activity of Crystal Structure of Human Phosphodiesterase 10 in Complex with 3-[2- (2,5-Difluorophenyl)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- (2,5-Difluorophenyl)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- (2,5-Difluorophenyl)Pyrazol-3-Yl]-1-(3-Methylsulfonylphenyl) Pyridazin-4-One, PDB code: 5sif was solved by C.Joseph, J.Benz, A.Flohr, M.Rogers-Evans, M.G.Rudolph, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 41.45 / 2.20
Space group H 3
Cell size a, b, c (Å), α, β, γ (°) 135.135, 135.135, 235.085, 90, 90, 120
R / Rfree (%) 18.2 / 23.1

Other elements in 5sif:

The structure of Crystal Structure of Human Phosphodiesterase 10 in Complex with 3-[2- (2,5-Difluorophenyl)Pyrazol-3-Yl]-1-(3-Methylsulfonylphenyl) Pyridazin-4-One also contains other interesting chemical elements:

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

Fluorine Binding Sites:

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

Fluorine binding site 1 out of 8 in 5sif

Go back to Fluorine Binding Sites List in 5sif
Fluorine binding site 1 out of 8 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 3-[2- (2,5-Difluorophenyl)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- (2,5-Difluorophenyl)Pyrazol-3-Yl]-1-(3-Methylsulfonylphenyl) Pyridazin-4-One within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F805

b:49.5
occ:1.00
 F27 A:JOO805 0.0 49.5 1.0
C24 A:JOO805 1.4 43.3 1.0
C13 A:JOO805 2.3 41.1 1.0
C26 A:JOO805 2.4 45.1 1.0
N9 A:JOO805 2.6 36.2 1.0
CG2 A:ILE692 2.9 31.7 1.0
C8 A:JOO805 3.2 34.8 1.0
O A:HOH1023 3.3 43.1 1.0
N10 A:JOO805 3.4 34.2 1.0
C5 A:JOO805 3.6 36.6 1.0
CG1 A:ILE692 3.6 33.1 1.0
C25 A:JOO805 3.6 44.2 1.0
C29 A:JOO805 3.6 43.5 1.0
CZ A:PHE696 3.7 31.8 1.0
CB A:ILE692 3.8 33.4 1.0
N4 A:JOO805 3.8 36.9 1.0
CD1 A:ILE692 4.0 34.2 1.0
CE2 A:TYR524 4.0 27.9 1.0
C28 A:JOO805 4.1 50.3 1.0
CE1 A:PHE696 4.1 29.4 1.0
C12 A:JOO805 4.1 33.5 1.0
C11 A:JOO805 4.2 35.8 1.0
CD2 A:TYR524 4.3 27.6 1.0
CE2 A:PHE696 4.5 32.5 1.0
C6 A:JOO805 4.5 37.0 1.0
CA A:ILE692 4.6 32.5 1.0
O A:HOH963 4.6 25.8 1.0
N3 A:JOO805 4.7 42.1 1.0
CZ A:TYR524 4.7 27.5 1.0
O7 A:JOO805 4.9 36.8 1.0
C18 A:JOO805 5.0 45.4 1.0

Fluorine binding site 2 out of 8 in 5sif

Go back to Fluorine Binding Sites List in 5sif
Fluorine binding site 2 out of 8 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 3-[2- (2,5-Difluorophenyl)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- (2,5-Difluorophenyl)Pyrazol-3-Yl]-1-(3-Methylsulfonylphenyl) Pyridazin-4-One within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F805

b:62.7
occ:1.00
 F30 A:JOO805 0.0 62.7 1.0
C28 A:JOO805 1.3 50.3 1.0
C25 A:JOO805 2.3 44.2 1.0
C29 A:JOO805 2.4 43.5 1.0
O A:HOH996 2.9 30.2 1.0
C13 A:JOO805 3.6 41.1 1.0
C26 A:JOO805 3.6 45.1 1.0
CD2 A:LEU635 3.9 34.3 1.0
CB A:LEU635 3.9 30.4 1.0
C24 A:JOO805 4.1 43.3 1.0
CG A:LEU635 4.4 31.0 1.0
C18 A:JOO805 4.4 45.4 1.0
C19 A:JOO805 4.4 51.1 1.0
O A:HOH971 4.5 29.4 1.0
O A:HOH957 4.7 24.1 1.0
O A:HOH917 4.7 27.0 1.0
O A:HOH992 4.7 17.2 1.0
CD1 A:LEU635 4.8 30.1 1.0
N9 A:JOO805 4.8 36.2 1.0
CD2 A:LEU675 4.9 29.8 1.0
OD2 A:ASP674 4.9 32.2 1.0
O A:HOH963 4.9 25.8 1.0
O A:THR633 4.9 26.3 1.0

Fluorine binding site 3 out of 8 in 5sif

Go back to Fluorine Binding Sites List in 5sif
Fluorine binding site 3 out of 8 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 3-[2- (2,5-Difluorophenyl)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- (2,5-Difluorophenyl)Pyrazol-3-Yl]-1-(3-Methylsulfonylphenyl) Pyridazin-4-One within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F808

b:53.8
occ:1.00
 F27 B:JOO808 0.0 53.8 1.0
C24 B:JOO808 1.4 46.1 1.0
C26 B:JOO808 2.3 51.9 1.0
C13 B:JOO808 2.4 40.5 1.0
CD2 B:LEU675 2.7 30.1 1.0
N9 B:JOO808 2.9 36.4 1.0
N4 B:JOO808 3.5 34.3 1.0
C29 B:JOO808 3.6 48.4 1.0
C8 B:JOO808 3.6 33.3 1.0
N10 B:JOO808 3.6 34.9 1.0
C25 B:JOO808 3.7 42.5 1.0
CZ B:PHE729 3.8 31.4 1.0
CD2 B:LEU635 3.9 33.3 1.0
O B:HOH1028 3.9 40.2 1.0
C5 B:JOO808 4.0 33.2 1.0
C28 B:JOO808 4.1 46.5 1.0
CE1 B:PHE729 4.1 30.7 1.0
CG B:LEU675 4.2 29.6 1.0
CD1 B:LEU635 4.2 29.4 1.0
C18 B:JOO808 4.3 40.0 1.0
O B:HOH955 4.4 28.2 1.0
N3 B:JOO808 4.5 37.9 1.0
CG B:LEU635 4.5 31.0 1.0
C14 B:JOO808 4.5 39.8 1.0
C12 B:JOO808 4.5 32.7 1.0
C11 B:JOO808 4.5 33.9 1.0
CD1 B:LEU675 4.6 32.5 1.0
CB B:LEU635 4.8 27.8 1.0
C19 B:JOO808 4.9 39.3 1.0
CE2 B:PHE729 4.9 31.3 1.0

Fluorine binding site 4 out of 8 in 5sif

Go back to Fluorine Binding Sites List in 5sif
Fluorine binding site 4 out of 8 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 3-[2- (2,5-Difluorophenyl)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- (2,5-Difluorophenyl)Pyrazol-3-Yl]-1-(3-Methylsulfonylphenyl) Pyridazin-4-One within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F808

b:57.0
occ:1.00
 F30 B:JOO808 0.0 57.0 1.0
C28 B:JOO808 1.3 46.5 1.0
C29 B:JOO808 2.3 48.4 1.0
C25 B:JOO808 2.3 42.5 1.0
CE1 B:HIS525 2.8 23.3 1.0
O B:HOH1035 3.4 36.9 1.0
NE2 B:HIS525 3.5 25.4 1.0
C26 B:JOO808 3.5 51.9 1.0
C13 B:JOO808 3.6 40.5 1.0
CE1 B:PHE696 3.6 29.1 1.0
ND1 B:HIS525 3.9 24.7 1.0
C24 B:JOO808 4.0 46.1 1.0
CZ B:PHE696 4.0 29.8 1.0
CD1 B:PHE696 4.6 27.9 1.0
CD2 B:TYR524 4.7 27.5 1.0
N9 B:JOO808 4.7 36.4 1.0
CE2 B:TYR524 4.7 28.7 1.0
O B:HOH984 4.8 28.6 1.0
CD2 B:HIS525 4.8 26.4 1.0
O B:HOH990 4.9 24.4 1.0
C18 B:JOO808 4.9 40.0 1.0
OE1 B:GLU695 4.9 34.9 1.0
O B:HOH1028 4.9 40.2 1.0
O B:HOH986 5.0 31.8 1.0

Fluorine binding site 5 out of 8 in 5sif

Go back to Fluorine Binding Sites List in 5sif
Fluorine binding site 5 out of 8 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 3-[2- (2,5-Difluorophenyl)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- (2,5-Difluorophenyl)Pyrazol-3-Yl]-1-(3-Methylsulfonylphenyl) Pyridazin-4-One within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F806

b:49.2
occ:1.00
 F27 C:JOO806 0.0 49.2 1.0
C24 C:JOO806 1.3 45.2 1.0
C13 C:JOO806 2.3 42.0 1.0
C26 C:JOO806 2.3 42.0 1.0
N9 C:JOO806 2.7 36.4 1.0
C8 C:JOO806 3.0 34.1 1.0
CZ C:PHE696 3.1 31.2 1.0
C5 C:JOO806 3.2 32.8 1.0
CG2 C:ILE692 3.3 31.5 1.0
N4 C:JOO806 3.3 34.5 1.0
C25 C:JOO806 3.6 50.1 1.0
C29 C:JOO806 3.6 49.3 1.0
CE1 C:PHE696 3.6 32.2 1.0
N10 C:JOO806 3.7 32.1 1.0
CE2 C:PHE696 4.0 33.4 1.0
C28 C:JOO806 4.1 55.0 1.0
C12 C:JOO806 4.1 32.9 1.0
N3 C:JOO806 4.2 35.2 1.0
C6 C:JOO806 4.2 34.1 1.0
CG1 C:ILE692 4.3 32.0 1.0
C18 C:JOO806 4.4 40.3 1.0
CB C:ILE692 4.4 32.1 1.0
CD1 C:ILE692 4.4 34.0 1.0
C11 C:JOO806 4.4 31.5 1.0
CE2 C:TYR524 4.6 30.6 1.0
O C:HOH974 4.7 30.4 1.0
O7 C:JOO806 4.8 33.3 1.0
C14 C:JOO806 4.8 38.1 1.0
CD1 C:PHE696 4.8 32.5 1.0
CD2 C:TYR524 4.9 30.2 1.0
CE1 C:HIS525 4.9 34.5 1.0
C2 C:JOO806 4.9 33.0 1.0
C1 C:JOO806 5.0 32.0 1.0

Fluorine binding site 6 out of 8 in 5sif

Go back to Fluorine Binding Sites List in 5sif
Fluorine binding site 6 out of 8 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 3-[2- (2,5-Difluorophenyl)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- (2,5-Difluorophenyl)Pyrazol-3-Yl]-1-(3-Methylsulfonylphenyl) Pyridazin-4-One within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F806

b:56.8
occ:1.00
 F30 C:JOO806 0.0 56.8 1.0
C28 C:JOO806 1.4 55.0 1.0
C29 C:JOO806 2.4 49.3 1.0
C25 C:JOO806 2.4 50.1 1.0
O C:HOH1017 2.9 30.4 1.0
O C:HOH963 3.5 22.4 1.0
OD2 C:ASP674 3.5 33.6 1.0
O C:HOH979 3.6 24.2 1.0
O C:HOH954 3.6 26.9 1.0
C26 C:JOO806 3.6 42.0 1.0
C13 C:JOO806 3.7 42.0 1.0
O C:HOH977 3.8 25.5 1.0
O C:HOH924 3.8 23.7 1.0
O C:HOH974 4.1 30.4 1.0
C24 C:JOO806 4.1 45.2 1.0
O C:THR633 4.3 26.1 1.0
CG C:ASP674 4.3 31.2 1.0
CB C:LEU635 4.5 34.3 1.0
MG C:MG802 4.6 24.5 1.0
CD2 C:LEU675 4.7 30.8 1.0
OD1 C:ASP674 4.7 28.7 1.0
NE2 C:HIS525 4.9 35.6 1.0
N9 C:JOO806 4.9 36.4 1.0
O C:HOH998 5.0 37.5 1.0
CD1 C:LEU635 5.0 34.6 1.0

Fluorine binding site 7 out of 8 in 5sif

Go back to Fluorine Binding Sites List in 5sif
Fluorine binding site 7 out of 8 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 3-[2- (2,5-Difluorophenyl)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- (2,5-Difluorophenyl)Pyrazol-3-Yl]-1-(3-Methylsulfonylphenyl) Pyridazin-4-One within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F803

b:49.5
occ:1.00
 F27 D:JOO803 0.0 49.5 1.0
C24 D:JOO803 1.3 45.7 1.0
C26 D:JOO803 2.3 47.1 1.0
C13 D:JOO803 2.4 43.5 1.0
N9 D:JOO803 2.9 37.1 1.0
CG2 D:ILE692 3.2 37.0 1.0
C8 D:JOO803 3.4 36.5 1.0
CZ D:PHE696 3.5 38.2 1.0
C29 D:JOO803 3.5 49.3 1.0
C25 D:JOO803 3.6 47.2 1.0
N10 D:JOO803 3.7 37.8 1.0
C5 D:JOO803 3.8 37.4 1.0
CG1 D:ILE692 3.8 36.4 1.0
CE2 D:TYR524 3.9 39.0 1.0
N4 D:JOO803 3.9 37.4 1.0
CE1 D:PHE696 3.9 36.2 1.0
C28 D:JOO803 4.0 53.8 1.0
CB D:ILE692 4.0 36.4 1.0
CD1 D:ILE692 4.0 36.0 1.0
CD2 D:TYR524 4.2 39.5 1.0
CE2 D:PHE696 4.4 38.2 1.0
C12 D:JOO803 4.4 38.2 1.0
C11 D:JOO803 4.5 41.7 1.0
CZ D:TYR524 4.5 37.6 1.0
O D:HOH926 4.6 34.6 1.0
CE1 D:HIS525 4.6 39.8 1.0
C6 D:JOO803 4.7 39.3 1.0
CA D:ILE692 4.7 34.9 1.0
C18 D:JOO803 4.7 43.4 1.0
N3 D:JOO803 4.7 42.4 1.0
OH D:TYR524 4.9 40.6 1.0
CD1 D:PHE696 5.0 37.2 1.0

Fluorine binding site 8 out of 8 in 5sif

Go back to Fluorine Binding Sites List in 5sif
Fluorine binding site 8 out of 8 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 3-[2- (2,5-Difluorophenyl)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- (2,5-Difluorophenyl)Pyrazol-3-Yl]-1-(3-Methylsulfonylphenyl) Pyridazin-4-One within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F803

b:70.1
occ:1.00
 F30 D:JOO803 0.0 70.1 1.0
C28 D:JOO803 1.3 53.8 1.0
C25 D:JOO803 2.3 47.2 1.0
C29 D:JOO803 2.4 49.3 1.0
O D:HOH993 2.9 30.4 1.0
C13 D:JOO803 3.5 43.5 1.0
C26 D:JOO803 3.6 47.1 1.0
CB D:LEU635 3.7 37.1 1.0
CD2 D:LEU635 3.8 39.0 1.0
C19 D:JOO803 4.0 49.2 1.0
O D:HOH959 4.0 28.7 1.0
C24 D:JOO803 4.0 45.7 1.0
CG D:LEU635 4.1 37.8 1.0
CD1 D:LEU635 4.1 40.1 1.0
C18 D:JOO803 4.1 43.4 1.0
CD2 D:LEU675 4.4 46.8 1.0
N9 D:JOO803 4.7 37.1 1.0
C20 D:JOO803 4.8 49.6 1.0
CA D:LEU635 4.9 36.9 1.0
O D:HOH973 5.0 31.5 1.0
O D:THR633 5.0 36.0 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: Thu Aug 1 14:23:27 2024

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