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Fluorine in PDB 5sh9: Crystal Structure of Human Phosphodiesterase 10 in Complex with 2-[2- [5-[(3R)-3-Fluoropyrrolidin-1-Yl]-2-Methyl-1,2,4-Triazol-3-Yl]Ethyl]- 5,8-Dimethyl-[1,2,4]Triazolo[1,5-A]Pyrazine

Enzymatic activity of Crystal Structure of Human Phosphodiesterase 10 in Complex with 2-[2- [5-[(3R)-3-Fluoropyrrolidin-1-Yl]-2-Methyl-1,2,4-Triazol-3-Yl]Ethyl]- 5,8-Dimethyl-[1,2,4]Triazolo[1,5-A]Pyrazine

All present enzymatic activity of Crystal Structure of Human Phosphodiesterase 10 in Complex with 2-[2- [5-[(3R)-3-Fluoropyrrolidin-1-Yl]-2-Methyl-1,2,4-Triazol-3-Yl]Ethyl]- 5,8-Dimethyl-[1,2,4]Triazolo[1,5-A]Pyrazine:
3.1.4.17;

Protein crystallography data

The structure of Crystal Structure of Human Phosphodiesterase 10 in Complex with 2-[2- [5-[(3R)-3-Fluoropyrrolidin-1-Yl]-2-Methyl-1,2,4-Triazol-3-Yl]Ethyl]- 5,8-Dimethyl-[1,2,4]Triazolo[1,5-A]Pyrazine, PDB code: 5sh9 was solved by C.Joseph, J.Benz, A.Flohr, M.G.Rudolph, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 43.58 / 2.06
Space group H 3
Cell size a, b, c (Å), α, β, γ (°) 135.479, 135.479, 236.023, 90, 90, 120
R / Rfree (%) 17.2 / 22.3

Other elements in 5sh9:

The structure of Crystal Structure of Human Phosphodiesterase 10 in Complex with 2-[2- [5-[(3R)-3-Fluoropyrrolidin-1-Yl]-2-Methyl-1,2,4-Triazol-3-Yl]Ethyl]- 5,8-Dimethyl-[1,2,4]Triazolo[1,5-A]Pyrazine also contains other interesting chemical elements:

Magnesium (Mg) 4 atoms
Zinc (Zn) 4 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 2-[2- [5-[(3R)-3-Fluoropyrrolidin-1-Yl]-2-Methyl-1,2,4-Triazol-3-Yl]Ethyl]- 5,8-Dimethyl-[1,2,4]Triazolo[1,5-A]Pyrazine (pdb code 5sh9). 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 2-[2- [5-[(3R)-3-Fluoropyrrolidin-1-Yl]-2-Methyl-1,2,4-Triazol-3-Yl]Ethyl]- 5,8-Dimethyl-[1,2,4]Triazolo[1,5-A]Pyrazine, PDB code: 5sh9:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in 5sh9

Go back to Fluorine Binding Sites List in 5sh9
Fluorine binding site 1 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 2-[2- [5-[(3R)-3-Fluoropyrrolidin-1-Yl]-2-Methyl-1,2,4-Triazol-3-Yl]Ethyl]- 5,8-Dimethyl-[1,2,4]Triazolo[1,5-A]Pyrazine


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 2-[2- [5-[(3R)-3-Fluoropyrrolidin-1-Yl]-2-Methyl-1,2,4-Triazol-3-Yl]Ethyl]- 5,8-Dimethyl-[1,2,4]Triazolo[1,5-A]Pyrazine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F803

b:57.6
occ:1.00
 F25 A:JAP803 0.0 57.6 1.0
C22 A:JAP803 1.3 46.0 1.0
C21 A:JAP803 2.2 42.2 1.0
C23 A:JAP803 2.3 42.1 1.0
C24 A:JAP803 2.6 43.2 1.0
O A:GLU721 2.7 44.4 1.0
N01 A:JAP803 2.8 40.1 1.0
C A:GLU721 3.0 41.5 1.0
CB A:GLU721 3.2 50.8 1.0
N A:VAL722 3.4 38.9 1.0
CA A:VAL722 3.6 38.1 1.0
N A:GLY725 3.7 43.3 1.0
CA A:GLU721 3.7 46.7 1.0
CA A:GLY725 3.8 34.6 1.0
C05 A:JAP803 3.9 32.6 1.0
O A:LYS718 4.1 50.3 1.0
C A:VAL722 4.3 34.6 1.0
O A:VAL722 4.4 36.6 1.0
N A:GLU721 4.5 46.0 1.0
N04 A:JAP803 4.5 33.1 1.0
OE1 A:GLU721 4.5 67.2 1.0
CG A:GLU721 4.6 58.5 1.0
CG2 A:VAL722 4.7 38.1 1.0
N06 A:JAP803 4.8 34.5 1.0
CB A:VAL722 4.8 37.7 1.0
C A:GLN724 4.9 38.0 1.0
O A:HOH947 4.9 40.2 1.0
CB A:LYS718 5.0 51.4 1.0
CD A:GLU721 5.0 62.6 1.0

Fluorine binding site 2 out of 4 in 5sh9

Go back to Fluorine Binding Sites List in 5sh9
Fluorine binding site 2 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 2-[2- [5-[(3R)-3-Fluoropyrrolidin-1-Yl]-2-Methyl-1,2,4-Triazol-3-Yl]Ethyl]- 5,8-Dimethyl-[1,2,4]Triazolo[1,5-A]Pyrazine


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 2-[2- [5-[(3R)-3-Fluoropyrrolidin-1-Yl]-2-Methyl-1,2,4-Triazol-3-Yl]Ethyl]- 5,8-Dimethyl-[1,2,4]Triazolo[1,5-A]Pyrazine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F803

b:48.1
occ:1.00
 F25 B:JAP803 0.0 48.1 1.0
C22 B:JAP803 1.3 40.2 1.0
C21 B:JAP803 2.2 38.0 1.0
C23 B:JAP803 2.3 37.2 1.0
O B:GLU721 2.6 39.2 1.0
N01 B:JAP803 2.8 35.4 1.0
C24 B:JAP803 2.8 37.9 1.0
C B:GLU721 3.0 44.0 1.0
CB B:GLU721 3.2 45.6 1.0
N B:VAL722 3.4 35.7 1.0
CA B:VAL722 3.6 34.3 1.0
CA B:GLU721 3.7 40.5 1.0
N B:GLY725 3.7 32.7 1.0
CA B:GLY725 3.7 35.2 1.0
C05 B:JAP803 3.9 35.6 1.0
O B:LYS718 4.0 40.7 1.0
C B:VAL722 4.3 35.8 1.0
OE1 B:GLU721 4.3 60.5 1.0
O B:VAL722 4.4 36.3 1.0
CG B:GLU721 4.5 54.0 1.0
N B:GLU721 4.5 47.1 1.0
N04 B:JAP803 4.6 31.6 1.0
CG2 B:VAL722 4.7 38.9 1.0
CD B:GLU721 4.8 53.8 1.0
O B:HOH958 4.8 33.2 1.0
CB B:VAL722 4.8 35.2 1.0
N06 B:JAP803 4.8 35.6 1.0
C B:GLN724 4.9 36.2 1.0

Fluorine binding site 3 out of 4 in 5sh9

Go back to Fluorine Binding Sites List in 5sh9
Fluorine binding site 3 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 2-[2- [5-[(3R)-3-Fluoropyrrolidin-1-Yl]-2-Methyl-1,2,4-Triazol-3-Yl]Ethyl]- 5,8-Dimethyl-[1,2,4]Triazolo[1,5-A]Pyrazine


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 2-[2- [5-[(3R)-3-Fluoropyrrolidin-1-Yl]-2-Methyl-1,2,4-Triazol-3-Yl]Ethyl]- 5,8-Dimethyl-[1,2,4]Triazolo[1,5-A]Pyrazine within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F803

b:53.1
occ:1.00
 F25 C:JAP803 0.0 53.1 1.0
C22 C:JAP803 1.3 50.8 1.0
C21 C:JAP803 2.2 49.3 1.0
C23 C:JAP803 2.4 38.8 1.0
O C:GLU721 2.6 47.0 1.0
N01 C:JAP803 2.7 44.7 1.0
C24 C:JAP803 2.8 42.7 1.0
C C:GLU721 2.9 44.2 1.0
CB C:GLU721 3.3 40.9 1.0
N C:VAL722 3.3 40.9 1.0
CA C:VAL722 3.4 41.5 1.0
CA C:GLY725 3.6 36.4 1.0
CA C:GLU721 3.7 44.5 1.0
N C:GLY725 3.7 38.5 1.0
C05 C:JAP803 3.8 39.7 1.0
O C:LYS718 4.0 50.6 1.0
C C:VAL722 4.1 41.3 1.0
O C:VAL722 4.2 37.5 1.0
OE1 C:GLU721 4.4 66.5 1.0
CG2 C:VAL722 4.4 38.1 1.0
N C:GLU721 4.5 47.3 1.0
CB C:VAL722 4.5 35.9 1.0
N04 C:JAP803 4.6 30.9 1.0
CG C:GLU721 4.6 50.7 1.0
N06 C:JAP803 4.8 45.1 1.0
O C:HOH950 4.8 39.6 1.0
C C:GLN724 4.9 43.7 1.0
CD C:GLU721 5.0 57.8 1.0
C C:GLY725 5.0 33.5 1.0
OH C:TYR693 5.0 35.4 1.0

Fluorine binding site 4 out of 4 in 5sh9

Go back to Fluorine Binding Sites List in 5sh9
Fluorine binding site 4 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 2-[2- [5-[(3R)-3-Fluoropyrrolidin-1-Yl]-2-Methyl-1,2,4-Triazol-3-Yl]Ethyl]- 5,8-Dimethyl-[1,2,4]Triazolo[1,5-A]Pyrazine


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 2-[2- [5-[(3R)-3-Fluoropyrrolidin-1-Yl]-2-Methyl-1,2,4-Triazol-3-Yl]Ethyl]- 5,8-Dimethyl-[1,2,4]Triazolo[1,5-A]Pyrazine within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F803

b:66.4
occ:1.00
 F25 D:JAP803 0.0 66.4 1.0
C22 D:JAP803 1.3 60.5 1.0
C21 D:JAP803 2.2 52.1 1.0
C23 D:JAP803 2.3 48.4 1.0
N01 D:JAP803 2.7 46.8 1.0
C24 D:JAP803 2.7 49.0 1.0
O D:GLU721 2.8 52.2 1.0
C D:GLU721 2.9 54.2 1.0
CB D:GLU721 3.3 57.1 1.0
N D:VAL722 3.3 48.1 1.0
CA D:VAL722 3.5 50.2 1.0
CA D:GLU721 3.6 53.0 1.0
N D:GLY725 3.8 47.5 1.0
C05 D:JAP803 3.9 40.0 1.0
CA D:GLY725 3.9 46.8 1.0
O D:LYS718 3.9 55.1 1.0
C D:VAL722 4.3 49.1 1.0
CG2 D:VAL722 4.4 53.8 1.0
N D:GLU721 4.4 54.0 1.0
O D:VAL722 4.4 47.3 1.0
CB D:VAL722 4.6 47.5 1.0
O D:HOH921 4.6 39.9 1.0
N04 D:JAP803 4.6 38.7 1.0
CG D:GLU721 4.7 61.5 1.0
OE1 D:GLU721 4.7 71.5 1.0
N06 D:JAP803 4.9 42.0 1.0
CB D:LYS718 4.9 59.4 1.0
C D:GLN724 5.0 50.5 1.0
C D:LYS718 5.0 49.7 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: Tue Jul 15 07:15:39 2025

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