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Fluorine in PDB 5six: Crystal Structure of Human Phosphodiesterase 10 in Complex with 5- [(3R)-3-Fluoropyrrolidin-1-Yl]-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]-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]-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]-2-(3-Methylquinoxalin-2-Yl)-N-(Oxan-4- Yl)Pyrazolo[1,5-A]Pyrimidin-7-Amine, PDB code: 5six 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) 44.70 / 2.29
Space group I 2 3
Cell size a, b, c (Å), α, β, γ (°) 141.343, 141.343, 141.343, 90, 90, 90
R / Rfree (%) 18.2 / 21.9

Other elements in 5six:

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

Zinc (Zn) 1 atom
Magnesium (Mg) 1 atom

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]-2-(3-Methylquinoxalin-2-Yl)-N-(Oxan-4- Yl)Pyrazolo[1,5-A]Pyrimidin-7-Amine (pdb code 5six). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 5- [(3R)-3-Fluoropyrrolidin-1-Yl]-2-(3-Methylquinoxalin-2-Yl)-N-(Oxan-4- Yl)Pyrazolo[1,5-A]Pyrimidin-7-Amine, PDB code: 5six:

Fluorine binding site 1 out of 1 in 5six

Go back to Fluorine Binding Sites List in 5six
Fluorine binding site 1 out of 1 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 5- [(3R)-3-Fluoropyrrolidin-1-Yl]-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]-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:F801

b:71.5
occ:1.00
 F23 A:JU6801 0.0 71.5 1.0
C14 A:JU6801 1.4 61.1 1.0
C13 A:JU6801 2.4 56.2 1.0
C15 A:JU6801 2.4 61.7 1.0
O A:PRO712 2.8 54.4 1.0
C A:PRO712 3.0 59.3 1.0
N11 A:JU6801 3.1 60.0 1.0
CB A:PRO712 3.1 58.8 1.0
C12 A:JU6801 3.1 58.9 1.0
N A:MET713 3.5 57.6 1.0
O A:HOH948 3.5 58.4 1.0
CA A:PRO712 3.6 59.0 1.0
CD A:LYS718 3.6 63.6 1.0
CB A:LYS718 3.7 58.4 1.0
CA A:MET713 3.8 59.6 1.0
C3 A:JU6801 4.3 63.4 1.0
CG A:LYS718 4.3 63.9 1.0
OE1 A:GLU721 4.4 78.4 1.0
O A:LYS718 4.5 55.3 1.0
CG A:PRO712 4.5 62.5 1.0
CB A:MET713 4.7 58.6 1.0
C A:MET713 4.8 58.3 1.0
CB A:GLU721 4.8 60.4 1.0
CE A:LYS718 4.9 63.8 1.0
N A:PRO712 4.9 60.8 1.0
C2 A:JU6801 4.9 64.5 1.0
CD A:GLU721 4.9 71.2 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 14:25:05 2024

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