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Fluorine in PDB 5siy: Crystal Structure of Human Phosphodiesterase 10 in Complex with 5- [(3R)-3-Fluoropyrrolidin-1-Yl]-N-Methyl-2-(3-Methylquinoxalin-2-Yl)- N-(Oxan-4-Yl)Pyrazolo[1,5-A]Pyrimidin-7-Amine

Enzymatic activity of Crystal Structure of Human Phosphodiesterase 10 in Complex with 5- [(3R)-3-Fluoropyrrolidin-1-Yl]-N-Methyl-2-(3-Methylquinoxalin-2-Yl)- N-(Oxan-4-Yl)Pyrazolo[1,5-A]Pyrimidin-7-Amine

All present enzymatic activity of Crystal Structure of Human Phosphodiesterase 10 in Complex with 5- [(3R)-3-Fluoropyrrolidin-1-Yl]-N-Methyl-2-(3-Methylquinoxalin-2-Yl)- N-(Oxan-4-Yl)Pyrazolo[1,5-A]Pyrimidin-7-Amine:
3.1.4.17;

Protein crystallography data

The structure of Crystal Structure of Human Phosphodiesterase 10 in Complex with 5- [(3R)-3-Fluoropyrrolidin-1-Yl]-N-Methyl-2-(3-Methylquinoxalin-2-Yl)- N-(Oxan-4-Yl)Pyrazolo[1,5-A]Pyrimidin-7-Amine, PDB code: 5siy was solved by C.Joseph, J.Benz, A.Flohr, L.Gobbi, M.G.Rudolph, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 43.41 / 2.03
Space group H 3
Cell size a, b, c (Å), α, β, γ (°) 134.911, 134.911, 236.562, 90, 90, 120
R / Rfree (%) 17.5 / 22.1

Other elements in 5siy:

The structure of Crystal Structure of Human Phosphodiesterase 10 in Complex with 5- [(3R)-3-Fluoropyrrolidin-1-Yl]-N-Methyl-2-(3-Methylquinoxalin-2-Yl)- N-(Oxan-4-Yl)Pyrazolo[1,5-A]Pyrimidin-7-Amine also contains other interesting chemical elements:

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 5- [(3R)-3-Fluoropyrrolidin-1-Yl]-N-Methyl-2-(3-Methylquinoxalin-2-Yl)- N-(Oxan-4-Yl)Pyrazolo[1,5-A]Pyrimidin-7-Amine (pdb code 5siy). 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 5- [(3R)-3-Fluoropyrrolidin-1-Yl]-N-Methyl-2-(3-Methylquinoxalin-2-Yl)- N-(Oxan-4-Yl)Pyrazolo[1,5-A]Pyrimidin-7-Amine, PDB code: 5siy:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in 5siy

Go back to Fluorine Binding Sites List in 5siy
Fluorine binding site 1 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 5- [(3R)-3-Fluoropyrrolidin-1-Yl]-N-Methyl-2-(3-Methylquinoxalin-2-Yl)- N-(Oxan-4-Yl)Pyrazolo[1,5-A]Pyrimidin-7-Amine


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 5- [(3R)-3-Fluoropyrrolidin-1-Yl]-N-Methyl-2-(3-Methylquinoxalin-2-Yl)- N-(Oxan-4-Yl)Pyrazolo[1,5-A]Pyrimidin-7-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F803

b:73.1
occ:1.00
 F23 A:JUC803 0.0 73.1 1.0
C14 A:JUC803 1.3 63.8 1.0
C13 A:JUC803 2.4 66.0 1.0
C15 A:JUC803 2.4 61.6 1.0
O A:GLU721 2.4 50.0 1.0
C A:GLU721 2.8 47.6 1.0
N11 A:JUC803 2.9 62.1 1.0
C12 A:JUC803 2.9 62.2 1.0
CB A:GLU721 2.9 54.3 1.0
N A:VAL722 3.4 44.2 1.0
CA A:GLU721 3.4 53.1 1.0
CA A:VAL722 3.6 41.7 1.0
N A:GLY725 3.7 45.8 1.0
CA A:GLY725 3.9 35.5 1.0
C3 A:JUC803 4.2 58.6 1.0
O A:LYS718 4.2 49.2 1.0
C A:VAL722 4.3 39.9 1.0
OE1 A:GLU721 4.3 77.0 1.0
O A:VAL722 4.3 33.4 1.0
CG A:GLU721 4.3 66.5 1.0
N A:GLU721 4.4 52.2 1.0
CD A:GLU721 4.7 71.2 1.0
N4 A:JUC803 4.7 54.1 1.0
C A:GLN724 4.9 39.4 1.0
CB A:VAL722 4.9 42.0 1.0
CG2 A:VAL722 5.0 41.9 1.0

Fluorine binding site 2 out of 4 in 5siy

Go back to Fluorine Binding Sites List in 5siy
Fluorine binding site 2 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 5- [(3R)-3-Fluoropyrrolidin-1-Yl]-N-Methyl-2-(3-Methylquinoxalin-2-Yl)- N-(Oxan-4-Yl)Pyrazolo[1,5-A]Pyrimidin-7-Amine


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 5- [(3R)-3-Fluoropyrrolidin-1-Yl]-N-Methyl-2-(3-Methylquinoxalin-2-Yl)- N-(Oxan-4-Yl)Pyrazolo[1,5-A]Pyrimidin-7-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F803

b:65.0
occ:1.00
 F23 B:JUC803 0.0 65.0 1.0
C14 B:JUC803 1.4 57.5 1.0
O B:GLU721 2.3 44.0 1.0
C15 B:JUC803 2.4 48.4 1.0
C13 B:JUC803 2.4 54.7 1.0
C B:GLU721 2.7 50.8 1.0
C12 B:JUC803 2.9 54.1 1.0
N11 B:JUC803 2.9 51.7 1.0
CB B:GLU721 3.0 53.5 1.0
N B:GLY725 3.3 38.3 1.0
N B:VAL722 3.4 45.6 1.0
CA B:GLU721 3.5 49.8 1.0
CA B:GLY725 3.5 40.9 1.0
CA B:VAL722 3.6 42.4 1.0
C B:VAL722 4.1 42.8 1.0
C3 B:JUC803 4.2 59.5 1.0
O B:VAL722 4.2 44.8 1.0
OE1 B:GLU721 4.3 65.9 1.0
O B:LYS718 4.4 46.5 1.0
CG B:GLU721 4.4 53.9 1.0
C B:GLN724 4.5 43.6 1.0
N B:GLU721 4.5 49.4 1.0
CD B:GLU721 4.7 58.7 1.0
CB B:GLN724 4.8 46.3 1.0
N4 B:JUC803 4.8 56.3 1.0
C B:GLY725 4.9 36.0 1.0
CB B:VAL722 4.9 42.0 1.0
O B:HOH966 4.9 41.9 1.0
N B:GLN724 5.0 41.5 1.0
CG2 B:VAL722 5.0 40.2 1.0

Fluorine binding site 3 out of 4 in 5siy

Go back to Fluorine Binding Sites List in 5siy
Fluorine binding site 3 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 5- [(3R)-3-Fluoropyrrolidin-1-Yl]-N-Methyl-2-(3-Methylquinoxalin-2-Yl)- N-(Oxan-4-Yl)Pyrazolo[1,5-A]Pyrimidin-7-Amine


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 5- [(3R)-3-Fluoropyrrolidin-1-Yl]-N-Methyl-2-(3-Methylquinoxalin-2-Yl)- N-(Oxan-4-Yl)Pyrazolo[1,5-A]Pyrimidin-7-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F803

b:80.5
occ:1.00
 F23 C:JUC803 0.0 80.5 1.0
C14 C:JUC803 1.4 70.9 1.0
O C:GLU721 2.3 56.5 1.0
C15 C:JUC803 2.4 75.3 1.0
C13 C:JUC803 2.4 65.2 1.0
C C:GLU721 2.7 55.7 1.0
N11 C:JUC803 2.9 75.5 1.0
C12 C:JUC803 2.9 67.8 1.0
CB C:GLU721 3.1 54.9 1.0
N C:VAL722 3.3 54.2 1.0
CA C:VAL722 3.4 54.2 1.0
CA C:GLU721 3.5 53.6 1.0
CA C:GLY725 3.6 42.6 1.0
N C:GLY725 3.6 44.1 1.0
C C:VAL722 4.1 52.8 1.0
C3 C:JUC803 4.2 78.3 1.0
O C:VAL722 4.2 46.4 1.0
O C:LYS718 4.3 55.1 1.0
OE1 C:GLU721 4.4 76.0 1.0
CG C:GLU721 4.5 64.7 1.0
N C:GLU721 4.5 56.6 1.0
CG2 C:VAL722 4.5 51.0 1.0
CB C:VAL722 4.6 49.4 1.0
C C:GLN724 4.7 49.6 1.0
N4 C:JUC803 4.8 59.8 1.0
CD C:GLU721 4.9 70.3 1.0
C C:GLY725 5.0 36.6 1.0

Fluorine binding site 4 out of 4 in 5siy

Go back to Fluorine Binding Sites List in 5siy
Fluorine binding site 4 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 5- [(3R)-3-Fluoropyrrolidin-1-Yl]-N-Methyl-2-(3-Methylquinoxalin-2-Yl)- N-(Oxan-4-Yl)Pyrazolo[1,5-A]Pyrimidin-7-Amine


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 5- [(3R)-3-Fluoropyrrolidin-1-Yl]-N-Methyl-2-(3-Methylquinoxalin-2-Yl)- N-(Oxan-4-Yl)Pyrazolo[1,5-A]Pyrimidin-7-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F803

b:94.1
occ:1.00
 F23 D:JUC803 0.0 94.1 1.0
C14 D:JUC803 1.4 70.9 1.0
C15 D:JUC803 2.4 63.4 1.0
C13 D:JUC803 2.4 62.3 1.0
C D:GLU721 2.7 61.2 1.0
O D:GLU721 2.7 65.3 1.0
CB D:GLU721 3.0 59.8 1.0
N D:VAL722 3.0 51.9 1.0
N11 D:JUC803 3.2 59.9 1.0
CA D:VAL722 3.3 54.9 1.0
C12 D:JUC803 3.3 64.4 1.0
CA D:GLU721 3.3 55.0 1.0
O D:LYS718 3.6 60.6 1.0
C D:VAL722 4.1 55.4 1.0
N D:GLU721 4.1 56.6 1.0
N D:GLY725 4.2 52.1 1.0
CG2 D:VAL722 4.3 47.1 1.0
CA D:GLY725 4.3 47.7 1.0
O D:HOH934 4.3 46.0 1.0
O D:VAL722 4.4 44.6 1.0
CB D:VAL722 4.4 49.0 1.0
CG D:GLU721 4.4 68.8 1.0
C3 D:JUC803 4.5 63.1 1.0
OE1 D:GLU721 4.5 85.0 1.0
C D:LYS718 4.7 51.9 1.0
CD D:GLU721 4.9 75.9 1.0
CB D:LYS718 4.9 61.3 1.0
N4 D:JUC803 5.0 60.1 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 14:25:19 2024

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