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Fluorine in PDB 5shv: Crystal Structure of Human Phosphodiesterase 10 in Complex with 1-(6- Fluoropyridin-2-Yl)Piperidin-4-One

Enzymatic activity of Crystal Structure of Human Phosphodiesterase 10 in Complex with 1-(6- Fluoropyridin-2-Yl)Piperidin-4-One

All present enzymatic activity of Crystal Structure of Human Phosphodiesterase 10 in Complex with 1-(6- Fluoropyridin-2-Yl)Piperidin-4-One:
3.1.4.17;

Protein crystallography data

The structure of Crystal Structure of Human Phosphodiesterase 10 in Complex with 1-(6- Fluoropyridin-2-Yl)Piperidin-4-One, PDB code: 5shv was solved by C.Joseph, J.Benz, A.Flohr, M.Brunner, M.G.Rudolph, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 41.48 / 1.95
Space group H 3
Cell size a, b, c (Å), α, β, γ (°) 135.219, 135.219, 235.119, 90, 90, 120
R / Rfree (%) 19.8 / 23.4

Other elements in 5shv:

The structure of Crystal Structure of Human Phosphodiesterase 10 in Complex with 1-(6- Fluoropyridin-2-Yl)Piperidin-4-One 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 1-(6- Fluoropyridin-2-Yl)Piperidin-4-One (pdb code 5shv). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 1-(6- Fluoropyridin-2-Yl)Piperidin-4-One, PDB code: 5shv:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 5shv

Go back to Fluorine Binding Sites List in 5shv
Fluorine binding site 1 out of 3 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 1-(6- Fluoropyridin-2-Yl)Piperidin-4-One


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 1-(6- Fluoropyridin-2-Yl)Piperidin-4-One within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F803

b:56.0
occ:1.00
 F11 A:JKX803 0.0 56.0 1.0
C4 A:JKX803 1.4 51.1 1.0
N1 A:JKX803 2.3 51.0 1.0
C14 A:JKX803 2.4 48.1 1.0
O A:HOH951 3.1 29.0 1.0
O A:HOH920 3.2 22.6 1.0
C2 A:JKX803 3.5 48.1 1.0
OE1 A:GLN726 3.5 35.6 1.0
C13 A:JKX803 3.6 49.6 1.0
CG1 A:VAL678 3.7 27.2 1.0
OG A:SER677 3.9 42.8 1.0
NE2 A:GLN726 4.0 35.2 1.0
C12 A:JKX803 4.1 49.5 1.0
CD A:GLN726 4.2 34.3 1.0
CG2 A:ILE692 4.5 44.4 1.0
N3 A:JKX803 4.5 52.0 1.0
C5 A:JKX803 4.6 49.1 1.0
CE2 A:PHE729 4.8 35.4 1.0
CD2 A:PHE729 5.0 36.7 1.0

Fluorine binding site 2 out of 3 in 5shv

Go back to Fluorine Binding Sites List in 5shv
Fluorine binding site 2 out of 3 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 1-(6- Fluoropyridin-2-Yl)Piperidin-4-One


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 1-(6- Fluoropyridin-2-Yl)Piperidin-4-One within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F803

b:58.8
occ:1.00
 F11 B:JKX803 0.0 58.8 1.0
C4 B:JKX803 1.3 54.7 1.0
N1 B:JKX803 2.3 54.4 1.0
C14 B:JKX803 2.4 53.8 1.0
O B:HOH956 3.1 34.3 1.0
O B:HOH916 3.1 23.2 1.0
OE1 B:GLN726 3.2 41.7 1.0
C2 B:JKX803 3.5 50.8 1.0
C13 B:JKX803 3.6 55.1 1.0
CG1 B:VAL678 3.7 30.6 1.0
NE2 B:GLN726 3.8 36.9 1.0
CD B:GLN726 3.9 39.3 1.0
C12 B:JKX803 4.1 50.3 1.0
OG B:SER677 4.1 47.0 1.0
N3 B:JKX803 4.5 53.0 1.0
C6 B:JKX803 4.6 53.4 1.0
CG2 B:ILE692 4.7 41.3 1.0
CE2 B:PHE729 4.8 30.6 1.0
CD2 B:PHE729 4.9 30.6 1.0
CB B:SER677 4.9 34.9 1.0
CB B:ALA689 4.9 33.3 1.0

Fluorine binding site 3 out of 3 in 5shv

Go back to Fluorine Binding Sites List in 5shv
Fluorine binding site 3 out of 3 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 1-(6- Fluoropyridin-2-Yl)Piperidin-4-One


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 1-(6- Fluoropyridin-2-Yl)Piperidin-4-One within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F803

b:75.0
occ:1.00
 F11 C:JKX803 0.0 75.0 1.0
C4 C:JKX803 1.3 62.5 1.0
N1 C:JKX803 2.3 60.0 1.0
C14 C:JKX803 2.4 62.4 1.0
O C:HOH977 2.7 35.6 1.0
OE1 C:GLN726 2.9 48.8 1.0
O C:HOH944 3.0 32.8 1.0
C2 C:JKX803 3.5 54.7 1.0
C13 C:JKX803 3.6 55.3 1.0
CD C:GLN726 3.7 46.6 1.0
NE2 C:GLN726 3.8 43.0 1.0
CG1 C:VAL678 3.8 33.0 1.0
OG C:SER677 4.0 42.9 1.0
C12 C:JKX803 4.1 53.9 1.0
N3 C:JKX803 4.6 56.9 1.0
CG2 C:ILE692 4.6 40.6 1.0
CB C:ALA689 4.7 33.5 1.0
C6 C:JKX803 4.7 55.1 1.0
CA C:ALA689 4.8 34.0 1.0
CE1 C:TYR730 4.9 32.5 1.0
OH C:TYR730 5.0 31.4 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 14:21:20 2024

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