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Fluorine in PDB 5skn: Crystal Structure of Human Phosphodiesterase 10 in Complex with N-[3- [3-[2-(2-Fluorophenyl)Pyrazol-3-Yl]-4-Oxopyridazin-1- Yl]Phenyl]Acetamide

Enzymatic activity of Crystal Structure of Human Phosphodiesterase 10 in Complex with N-[3- [3-[2-(2-Fluorophenyl)Pyrazol-3-Yl]-4-Oxopyridazin-1- Yl]Phenyl]Acetamide

All present enzymatic activity of Crystal Structure of Human Phosphodiesterase 10 in Complex with N-[3- [3-[2-(2-Fluorophenyl)Pyrazol-3-Yl]-4-Oxopyridazin-1- Yl]Phenyl]Acetamide:
3.1.4.17;

Protein crystallography data

The structure of Crystal Structure of Human Phosphodiesterase 10 in Complex with N-[3- [3-[2-(2-Fluorophenyl)Pyrazol-3-Yl]-4-Oxopyridazin-1- Yl]Phenyl]Acetamide, PDB code: 5skn 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) 35.03 / 1.90
Space group H 3
Cell size a, b, c (Å), α, β, γ (°) 135.48, 135.48, 235.361, 90, 90, 120
R / Rfree (%) 19.1 / 22.2

Other elements in 5skn:

The structure of Crystal Structure of Human Phosphodiesterase 10 in Complex with N-[3- [3-[2-(2-Fluorophenyl)Pyrazol-3-Yl]-4-Oxopyridazin-1- Yl]Phenyl]Acetamide also contains other interesting chemical elements:

Chlorine (Cl) 2 atoms
Zinc (Zn) 4 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 N-[3- [3-[2-(2-Fluorophenyl)Pyrazol-3-Yl]-4-Oxopyridazin-1- Yl]Phenyl]Acetamide (pdb code 5skn). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Crystal Structure of Human Phosphodiesterase 10 in Complex with N-[3- [3-[2-(2-Fluorophenyl)Pyrazol-3-Yl]-4-Oxopyridazin-1- Yl]Phenyl]Acetamide, PDB code: 5skn:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 5skn

Go back to Fluorine Binding Sites List in 5skn
Fluorine binding site 1 out of 6 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with N-[3- [3-[2-(2-Fluorophenyl)Pyrazol-3-Yl]-4-Oxopyridazin-1- Yl]Phenyl]Acetamide


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 N-[3- [3-[2-(2-Fluorophenyl)Pyrazol-3-Yl]-4-Oxopyridazin-1- Yl]Phenyl]Acetamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F804

b:37.0
occ:1.00
 F12 A:KHU804 0.0 37.0 1.0
C11 A:KHU804 1.4 33.3 1.0
C6 A:KHU804 2.4 30.9 1.0
C10 A:KHU804 2.4 34.5 1.0
N1 A:KHU804 2.8 28.8 1.0
CD2 A:LEU675 3.0 27.1 1.0
N2 A:KHU804 3.4 29.4 1.0
C5 A:KHU804 3.6 27.9 1.0
N13 A:KHU804 3.6 30.8 1.0
C7 A:KHU804 3.6 29.4 1.0
C9 A:KHU804 3.6 32.2 1.0
CD2 A:LEU635 3.8 32.0 1.0
CZ A:PHE729 4.0 32.4 1.0
C14 A:KHU804 4.1 28.8 1.0
O A:HOH985 4.1 22.8 1.0
C8 A:KHU804 4.1 31.9 1.0
CE1 A:PHE729 4.1 33.9 1.0
O A:HOH1027 4.1 41.5 1.0
C26 A:KHU804 4.3 39.6 1.0
C3 A:KHU804 4.3 29.9 1.0
CG A:LEU675 4.4 26.4 1.0
C4 A:KHU804 4.4 27.1 1.0
C19 A:KHU804 4.6 37.1 1.0
N15 A:KHU804 4.6 34.4 1.0
CD1 A:LEU635 4.6 30.6 1.0
CG A:LEU635 4.7 30.7 1.0
C27 A:KHU804 4.9 41.8 1.0
CD1 A:LEU675 5.0 27.4 1.0

Fluorine binding site 2 out of 6 in 5skn

Go back to Fluorine Binding Sites List in 5skn
Fluorine binding site 2 out of 6 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with N-[3- [3-[2-(2-Fluorophenyl)Pyrazol-3-Yl]-4-Oxopyridazin-1- Yl]Phenyl]Acetamide


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 N-[3- [3-[2-(2-Fluorophenyl)Pyrazol-3-Yl]-4-Oxopyridazin-1- Yl]Phenyl]Acetamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F803

b:37.3
occ:0.50
 F12 B:KHU803 0.0 37.3 0.5
F12 B:KHU803 0.7 34.6 0.5
C11 B:KHU803 1.3 34.1 0.5
C11 B:KHU803 1.4 34.8 0.5
C6 B:KHU803 2.2 32.2 0.5
C10 B:KHU803 2.3 34.1 0.5
C10 B:KHU803 2.4 34.8 0.5
C6 B:KHU803 2.4 32.5 0.5
N1 B:KHU803 2.6 30.9 0.5
N1 B:KHU803 2.8 30.9 0.5
CD2 B:LEU675 2.8 27.9 1.0
N2 B:KHU803 3.2 30.9 0.5
C7 B:KHU803 3.4 33.6 0.5
N2 B:KHU803 3.4 31.0 0.5
C9 B:KHU803 3.5 33.8 0.5
C5 B:KHU803 3.5 30.6 0.5
C9 B:KHU803 3.6 34.0 0.5
C7 B:KHU803 3.6 33.2 0.5
C5 B:KHU803 3.6 30.1 0.5
N13 B:KHU803 3.7 29.9 0.5
N13 B:KHU803 3.7 32.0 0.5
O B:HOH1039 3.8 33.4 1.0
C8 B:KHU803 3.9 34.1 0.5
CD2 B:LEU635 3.9 29.2 1.0
O B:HOH976 4.0 23.4 1.0
CZ B:PHE729 4.0 28.3 1.0
C8 B:KHU803 4.1 34.3 0.5
C14 B:KHU803 4.1 30.4 0.5
C14 B:KHU803 4.2 29.3 0.5
C3 B:KHU803 4.2 30.7 0.5
CG B:LEU675 4.3 26.7 1.0
C26 B:KHU803 4.3 34.9 0.5
C3 B:KHU803 4.3 30.4 0.5
C4 B:KHU803 4.4 29.9 0.5
C4 B:KHU803 4.5 29.5 0.5
CE1 B:PHE729 4.5 29.7 1.0
C26 B:KHU803 4.5 40.9 0.5
CD1 B:LEU635 4.7 26.6 1.0
C19 B:KHU803 4.7 34.9 0.5
N15 B:KHU803 4.7 32.1 0.5
N15 B:KHU803 4.7 35.1 0.5
CG B:LEU635 4.8 26.8 1.0
C19 B:KHU803 4.8 39.4 0.5
CD1 B:LEU675 4.9 26.2 1.0
C27 B:KHU803 4.9 36.4 0.5
O B:HOH991 4.9 28.6 1.0

Fluorine binding site 3 out of 6 in 5skn

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Fluorine binding site 3 out of 6 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with N-[3- [3-[2-(2-Fluorophenyl)Pyrazol-3-Yl]-4-Oxopyridazin-1- Yl]Phenyl]Acetamide


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 N-[3- [3-[2-(2-Fluorophenyl)Pyrazol-3-Yl]-4-Oxopyridazin-1- Yl]Phenyl]Acetamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F803

b:34.6
occ:0.50
 F12 B:KHU803 0.0 34.6 0.5
F12 B:KHU803 0.7 37.3 0.5
C11 B:KHU803 1.4 34.1 0.5
C11 B:KHU803 1.6 34.8 0.5
C10 B:KHU803 2.4 34.1 0.5
C6 B:KHU803 2.4 32.2 0.5
C10 B:KHU803 2.5 34.8 0.5
C6 B:KHU803 2.6 32.5 0.5
N1 B:KHU803 2.8 30.9 0.5
N1 B:KHU803 3.0 30.9 0.5
CD2 B:LEU675 3.1 27.9 1.0
N13 B:KHU803 3.2 29.9 0.5
N13 B:KHU803 3.3 32.0 0.5
CD2 B:LEU635 3.4 29.2 1.0
C5 B:KHU803 3.5 30.6 0.5
CZ B:PHE729 3.6 28.3 1.0
C5 B:KHU803 3.6 30.1 0.5
C9 B:KHU803 3.6 33.8 0.5
C7 B:KHU803 3.6 33.6 0.5
N2 B:KHU803 3.7 30.9 0.5
C26 B:KHU803 3.8 34.9 0.5
C9 B:KHU803 3.8 34.0 0.5
N2 B:KHU803 3.8 31.0 0.5
C7 B:KHU803 3.8 33.2 0.5
C14 B:KHU803 3.8 30.4 0.5
CE1 B:PHE729 3.8 29.7 1.0
C14 B:KHU803 3.9 29.3 0.5
C26 B:KHU803 4.0 40.9 0.5
C19 B:KHU803 4.0 34.9 0.5
N15 B:KHU803 4.1 32.1 0.5
C8 B:KHU803 4.1 34.1 0.5
C19 B:KHU803 4.1 39.4 0.5
N15 B:KHU803 4.2 35.1 0.5
C8 B:KHU803 4.3 34.3 0.5
O B:HOH1039 4.3 33.4 1.0
C27 B:KHU803 4.4 36.4 0.5
C4 B:KHU803 4.4 29.9 0.5
CG B:LEU635 4.4 26.8 1.0
CD1 B:LEU635 4.5 26.6 1.0
C3 B:KHU803 4.5 30.7 0.5
C4 B:KHU803 4.5 29.5 0.5
CG B:LEU675 4.5 26.7 1.0
C3 B:KHU803 4.6 30.4 0.5
C27 B:KHU803 4.6 42.8 0.5
CE2 B:PHE729 4.7 28.4 1.0
O B:HOH976 4.7 23.4 1.0
C20 B:KHU803 4.8 37.0 0.5
CB B:LEU635 4.8 26.3 1.0
C20 B:KHU803 4.9 42.6 0.5
CD1 B:LEU675 4.9 26.2 1.0

Fluorine binding site 4 out of 6 in 5skn

Go back to Fluorine Binding Sites List in 5skn
Fluorine binding site 4 out of 6 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with N-[3- [3-[2-(2-Fluorophenyl)Pyrazol-3-Yl]-4-Oxopyridazin-1- Yl]Phenyl]Acetamide


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 N-[3- [3-[2-(2-Fluorophenyl)Pyrazol-3-Yl]-4-Oxopyridazin-1- Yl]Phenyl]Acetamide within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F804

b:40.6
occ:0.70
 F12 C:KHU804 0.0 40.6 0.7
F12 C:KHU804 0.1 35.9 0.3
C11 C:KHU804 1.3 36.3 0.7
C11 C:KHU804 1.4 33.8 0.3
C10 C:KHU804 2.4 33.9 0.3
C6 C:KHU804 2.4 33.0 0.7
C10 C:KHU804 2.4 36.1 0.7
C6 C:KHU804 2.4 32.0 0.3
N1 C:KHU804 2.8 30.7 0.7
N1 C:KHU804 2.8 30.5 0.3
CD2 C:LEU675 3.0 27.9 1.0
N13 C:KHU804 3.5 30.0 0.7
N2 C:KHU804 3.5 29.1 0.7
N13 C:KHU804 3.5 27.8 0.3
N2 C:KHU804 3.5 29.7 0.3
C5 C:KHU804 3.6 29.6 0.7
C5 C:KHU804 3.6 29.2 0.3
C9 C:KHU804 3.6 32.8 0.7
C9 C:KHU804 3.6 32.4 0.3
C7 C:KHU804 3.6 33.2 0.7
C7 C:KHU804 3.7 32.3 0.3
C26 C:KHU804 3.7 26.9 0.3
O C:HOH1062 3.9 38.6 1.0
CZ C:PHE729 3.9 31.3 1.0
C14 C:KHU804 4.0 29.0 0.7
CD2 C:LEU635 4.0 34.3 1.0
C14 C:KHU804 4.0 28.1 0.3
O C:HOH995 4.1 28.8 1.0
C8 C:KHU804 4.1 33.3 0.7
C8 C:KHU804 4.1 32.6 0.3
C26 C:KHU804 4.2 34.0 0.7
CE1 C:PHE729 4.2 31.0 1.0
C3 C:KHU804 4.4 29.0 0.7
C19 C:KHU804 4.4 33.1 0.7
C3 C:KHU804 4.4 29.5 0.3
N15 C:KHU804 4.4 30.7 0.7
C4 C:KHU804 4.4 29.4 0.3
C4 C:KHU804 4.4 29.2 0.7
CD1 C:LEU635 4.4 31.8 1.0
CG C:LEU675 4.4 26.3 1.0
C27 C:KHU804 4.5 28.1 0.3
N15 C:KHU804 4.5 27.4 0.3
C19 C:KHU804 4.5 27.4 0.3
CG C:LEU635 4.7 32.4 1.0
C27 C:KHU804 4.7 37.6 0.7
CD1 C:LEU675 4.9 26.7 1.0
CE2 C:PHE729 5.0 30.1 1.0

Fluorine binding site 5 out of 6 in 5skn

Go back to Fluorine Binding Sites List in 5skn
Fluorine binding site 5 out of 6 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with N-[3- [3-[2-(2-Fluorophenyl)Pyrazol-3-Yl]-4-Oxopyridazin-1- Yl]Phenyl]Acetamide


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 N-[3- [3-[2-(2-Fluorophenyl)Pyrazol-3-Yl]-4-Oxopyridazin-1- Yl]Phenyl]Acetamide within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F804

b:35.9
occ:0.30
 F12 C:KHU804 0.0 35.9 0.3
F12 C:KHU804 0.1 40.6 0.7
C11 C:KHU804 1.3 36.3 0.7
C11 C:KHU804 1.3 33.8 0.3
C6 C:KHU804 2.3 33.0 0.7
C10 C:KHU804 2.4 33.9 0.3
C6 C:KHU804 2.4 32.0 0.3
C10 C:KHU804 2.4 36.1 0.7
N1 C:KHU804 2.8 30.7 0.7
N1 C:KHU804 2.8 30.5 0.3
CD2 C:LEU675 3.0 27.9 1.0
N2 C:KHU804 3.4 29.1 0.7
N13 C:KHU804 3.5 30.0 0.7
N2 C:KHU804 3.5 29.7 0.3
N13 C:KHU804 3.5 27.8 0.3
C5 C:KHU804 3.5 29.2 0.3
C5 C:KHU804 3.5 29.6 0.7
C7 C:KHU804 3.6 33.2 0.7
C9 C:KHU804 3.6 32.8 0.7
C9 C:KHU804 3.6 32.4 0.3
C7 C:KHU804 3.6 32.3 0.3
C26 C:KHU804 3.7 26.9 0.3
O C:HOH1062 3.9 38.6 1.0
CZ C:PHE729 3.9 31.3 1.0
C14 C:KHU804 4.0 29.0 0.7
C14 C:KHU804 4.0 28.1 0.3
O C:HOH995 4.0 28.8 1.0
CD2 C:LEU635 4.1 34.3 1.0
C8 C:KHU804 4.1 33.3 0.7
C8 C:KHU804 4.1 32.6 0.3
C26 C:KHU804 4.2 34.0 0.7
CE1 C:PHE729 4.2 31.0 1.0
C3 C:KHU804 4.3 29.0 0.7
C3 C:KHU804 4.3 29.5 0.3
C4 C:KHU804 4.4 29.4 0.3
C4 C:KHU804 4.4 29.2 0.7
C19 C:KHU804 4.4 33.1 0.7
N15 C:KHU804 4.4 30.7 0.7
CG C:LEU675 4.4 26.3 1.0
CD1 C:LEU635 4.5 31.8 1.0
N15 C:KHU804 4.5 27.4 0.3
C27 C:KHU804 4.5 28.1 0.3
C19 C:KHU804 4.6 27.4 0.3
CG C:LEU635 4.7 32.4 1.0
C27 C:KHU804 4.8 37.6 0.7
CD1 C:LEU675 4.9 26.7 1.0
CE2 C:PHE729 5.0 30.1 1.0

Fluorine binding site 6 out of 6 in 5skn

Go back to Fluorine Binding Sites List in 5skn
Fluorine binding site 6 out of 6 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with N-[3- [3-[2-(2-Fluorophenyl)Pyrazol-3-Yl]-4-Oxopyridazin-1- Yl]Phenyl]Acetamide


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 N-[3- [3-[2-(2-Fluorophenyl)Pyrazol-3-Yl]-4-Oxopyridazin-1- Yl]Phenyl]Acetamide within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F803

b:43.6
occ:1.00
 F12 D:KHU803 0.0 43.6 1.0
C11 D:KHU803 1.4 40.6 1.0
C10 D:KHU803 2.4 40.1 1.0
C6 D:KHU803 2.4 38.3 1.0
CD2 D:LEU675 2.7 38.4 1.0
N1 D:KHU803 2.8 36.4 1.0
N2 D:KHU803 3.5 33.0 1.0
N13 D:KHU803 3.6 37.2 1.0
C9 D:KHU803 3.6 40.3 1.0
C5 D:KHU803 3.7 35.8 1.0
C7 D:KHU803 3.7 37.8 1.0
CD2 D:LEU635 3.9 42.4 1.0
CZ D:PHE729 4.0 37.0 1.0
C14 D:KHU803 4.1 37.6 1.0
C8 D:KHU803 4.1 39.0 1.0
O D:HOH953 4.1 32.4 1.0
C26 D:KHU803 4.2 45.5 1.0
CG D:LEU675 4.2 38.3 1.0
CE1 D:PHE729 4.3 37.9 1.0
C3 D:KHU803 4.4 35.4 1.0
C4 D:KHU803 4.5 35.4 1.0
C19 D:KHU803 4.5 44.8 1.0
N15 D:KHU803 4.6 43.1 1.0
CD1 D:LEU635 4.6 40.0 1.0
CG D:LEU635 4.7 40.4 1.0
C27 D:KHU803 4.7 48.4 1.0
CD1 D:LEU675 4.8 39.5 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 14:34:28 2024

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