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Fluorine in PDB 5sgo: Crystal Structure of Human Phosphodiesterase 10 in Complex with N-[3- [3-[5-(4-Fluorophenyl)Thieno[2,3-D]Pyrimidin-4- Yl]Oxypropoxy]Phenyl]Acetamide

Enzymatic activity of Crystal Structure of Human Phosphodiesterase 10 in Complex with N-[3- [3-[5-(4-Fluorophenyl)Thieno[2,3-D]Pyrimidin-4- Yl]Oxypropoxy]Phenyl]Acetamide

All present enzymatic activity of Crystal Structure of Human Phosphodiesterase 10 in Complex with N-[3- [3-[5-(4-Fluorophenyl)Thieno[2,3-D]Pyrimidin-4- Yl]Oxypropoxy]Phenyl]Acetamide:
3.1.4.17;

Protein crystallography data

The structure of Crystal Structure of Human Phosphodiesterase 10 in Complex with N-[3- [3-[5-(4-Fluorophenyl)Thieno[2,3-D]Pyrimidin-4- Yl]Oxypropoxy]Phenyl]Acetamide, PDB code: 5sgo was solved by C.Joseph, J.Benz, A.Flohr, L.Leal, M.G.Rudolph, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 39.28 / 2.30
Space group H 3
Cell size a, b, c (Å), α, β, γ (°) 135.956, 135.956, 235.68, 90, 90, 120
R / Rfree (%) 16.4 / 22.4

Other elements in 5sgo:

The structure of Crystal Structure of Human Phosphodiesterase 10 in Complex with N-[3- [3-[5-(4-Fluorophenyl)Thieno[2,3-D]Pyrimidin-4- Yl]Oxypropoxy]Phenyl]Acetamide also contains other interesting chemical elements:

Zinc (Zn) 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-[5-(4-Fluorophenyl)Thieno[2,3-D]Pyrimidin-4- Yl]Oxypropoxy]Phenyl]Acetamide (pdb code 5sgo). 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 N-[3- [3-[5-(4-Fluorophenyl)Thieno[2,3-D]Pyrimidin-4- Yl]Oxypropoxy]Phenyl]Acetamide, PDB code: 5sgo:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in 5sgo

Go back to Fluorine Binding Sites List in 5sgo
Fluorine binding site 1 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with N-[3- [3-[5-(4-Fluorophenyl)Thieno[2,3-D]Pyrimidin-4- Yl]Oxypropoxy]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-[5-(4-Fluorophenyl)Thieno[2,3-D]Pyrimidin-4- Yl]Oxypropoxy]Phenyl]Acetamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F802

b:80.3
occ:1.00
 F17 A:IYA802 0.0 80.3 1.0
C14 A:IYA802 1.3 72.3 1.0
C13 A:IYA802 2.3 64.8 1.0
C15 A:IYA802 2.4 71.8 1.0
C12 A:IYA802 3.5 53.6 1.0
C16 A:IYA802 3.7 70.8 1.0
CZ A:PHE696 3.8 63.4 1.0
C11 A:IYA802 4.1 52.9 1.0
CE1 A:PHE696 4.1 64.4 1.0
CD2 A:LEU635 4.6 46.9 1.0

Fluorine binding site 2 out of 4 in 5sgo

Go back to Fluorine Binding Sites List in 5sgo
Fluorine binding site 2 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with N-[3- [3-[5-(4-Fluorophenyl)Thieno[2,3-D]Pyrimidin-4- Yl]Oxypropoxy]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-[5-(4-Fluorophenyl)Thieno[2,3-D]Pyrimidin-4- Yl]Oxypropoxy]Phenyl]Acetamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F802

b:81.4
occ:1.00
 F17 B:IYA802 0.0 81.4 1.0
C14 B:IYA802 1.4 73.3 1.0
C13 B:IYA802 2.4 60.1 1.0
C15 B:IYA802 2.4 63.4 1.0
O B:HOH997 3.0 39.6 1.0
C12 B:IYA802 3.6 54.1 1.0
C16 B:IYA802 3.7 61.1 1.0
CZ B:PHE696 4.1 59.6 1.0
C11 B:IYA802 4.1 49.8 1.0
CE1 B:PHE696 4.2 48.4 1.0
CD2 B:LEU635 4.7 40.8 1.0
O B:HOH953 4.8 42.9 1.0
CE B:MET713 4.8 94.8 1.0
C27 B:IYA802 5.0 53.0 1.0

Fluorine binding site 3 out of 4 in 5sgo

Go back to Fluorine Binding Sites List in 5sgo
Fluorine binding site 3 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with N-[3- [3-[5-(4-Fluorophenyl)Thieno[2,3-D]Pyrimidin-4- Yl]Oxypropoxy]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-[5-(4-Fluorophenyl)Thieno[2,3-D]Pyrimidin-4- Yl]Oxypropoxy]Phenyl]Acetamide within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F802

b:90.4
occ:1.00
 F17 C:IYA802 0.0 90.4 1.0
C14 C:IYA802 1.4 80.5 1.0
C13 C:IYA802 2.4 70.4 1.0
C15 C:IYA802 2.4 72.8 1.0
C12 C:IYA802 3.6 61.6 1.0
C16 C:IYA802 3.7 65.5 1.0
C11 C:IYA802 4.1 55.2 1.0
CZ C:PHE696 4.4 73.0 1.0
CE1 C:PHE696 4.4 70.5 1.0
CD2 C:LEU635 4.5 49.7 1.0
C27 C:IYA802 5.0 56.3 1.0
O C:HOH972 5.0 41.8 1.0

Fluorine binding site 4 out of 4 in 5sgo

Go back to Fluorine Binding Sites List in 5sgo
Fluorine binding site 4 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with N-[3- [3-[5-(4-Fluorophenyl)Thieno[2,3-D]Pyrimidin-4- Yl]Oxypropoxy]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-[5-(4-Fluorophenyl)Thieno[2,3-D]Pyrimidin-4- Yl]Oxypropoxy]Phenyl]Acetamide within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F802

b:90.0
occ:1.00
 F17 D:IYA802 0.0 90.0 1.0
C14 D:IYA802 1.3 78.5 1.0
C13 D:IYA802 2.3 84.5 1.0
C15 D:IYA802 2.4 76.8 1.0
C12 D:IYA802 3.6 67.0 1.0
C16 D:IYA802 3.7 73.3 1.0
C11 D:IYA802 4.1 67.7 1.0
CZ D:PHE696 4.1 70.5 1.0
CE1 D:PHE696 4.3 67.0 1.0
CD2 D:LEU635 4.4 48.2 1.0
O D:HOH939 4.8 43.9 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 14:17:10 2024

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