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Fluorine in PDB 5sgn: Crystal Structure of Human Phosphodiesterase 10 in Complex with 2,3- Dimethyl-6-[2-(2-Methyl-5-Pyrrolidin-1-Yl-1,2,4-Triazol-3-Yl)Ethyl]- 7-(Trifluoromethyl)Imidazo[1,2-B]Pyridazine

Enzymatic activity of Crystal Structure of Human Phosphodiesterase 10 in Complex with 2,3- Dimethyl-6-[2-(2-Methyl-5-Pyrrolidin-1-Yl-1,2,4-Triazol-3-Yl)Ethyl]- 7-(Trifluoromethyl)Imidazo[1,2-B]Pyridazine

All present enzymatic activity of Crystal Structure of Human Phosphodiesterase 10 in Complex with 2,3- Dimethyl-6-[2-(2-Methyl-5-Pyrrolidin-1-Yl-1,2,4-Triazol-3-Yl)Ethyl]- 7-(Trifluoromethyl)Imidazo[1,2-B]Pyridazine:
3.1.4.17;

Protein crystallography data

The structure of Crystal Structure of Human Phosphodiesterase 10 in Complex with 2,3- Dimethyl-6-[2-(2-Methyl-5-Pyrrolidin-1-Yl-1,2,4-Triazol-3-Yl)Ethyl]- 7-(Trifluoromethyl)Imidazo[1,2-B]Pyridazine, PDB code: 5sgn was solved by C.Joseph, J.Benz, A.Flohr, K.Groebke-Zbinden, M.G.Rudolph, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 43.56 / 2.07
Space group H 3
Cell size a, b, c (Å), α, β, γ (°) 135.42, 135.42, 235.183, 90, 90, 120
R / Rfree (%) 17.2 / 22.2

Other elements in 5sgn:

The structure of Crystal Structure of Human Phosphodiesterase 10 in Complex with 2,3- Dimethyl-6-[2-(2-Methyl-5-Pyrrolidin-1-Yl-1,2,4-Triazol-3-Yl)Ethyl]- 7-(Trifluoromethyl)Imidazo[1,2-B]Pyridazine also contains other interesting chemical elements:

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

Fluorine Binding Sites:

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 12;

Binding sites:

The binding sites of Fluorine atom in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 2,3- Dimethyl-6-[2-(2-Methyl-5-Pyrrolidin-1-Yl-1,2,4-Triazol-3-Yl)Ethyl]- 7-(Trifluoromethyl)Imidazo[1,2-B]Pyridazine (pdb code 5sgn). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 12 binding sites of Fluorine where determined in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 2,3- Dimethyl-6-[2-(2-Methyl-5-Pyrrolidin-1-Yl-1,2,4-Triazol-3-Yl)Ethyl]- 7-(Trifluoromethyl)Imidazo[1,2-B]Pyridazine, PDB code: 5sgn:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Fluorine binding site 1 out of 12 in 5sgn

Go back to Fluorine Binding Sites List in 5sgn
Fluorine binding site 1 out of 12 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 2,3- Dimethyl-6-[2-(2-Methyl-5-Pyrrolidin-1-Yl-1,2,4-Triazol-3-Yl)Ethyl]- 7-(Trifluoromethyl)Imidazo[1,2-B]Pyridazine


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 2,3- Dimethyl-6-[2-(2-Methyl-5-Pyrrolidin-1-Yl-1,2,4-Triazol-3-Yl)Ethyl]- 7-(Trifluoromethyl)Imidazo[1,2-B]Pyridazine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F803

b:47.0
occ:1.00
 F17 A:IY6803 0.0 47.0 1.0
C16 A:IY6803 1.3 39.3 1.0
F18 A:IY6803 2.2 44.4 1.0
F19 A:IY6803 2.2 49.3 1.0
C13 A:IY6803 2.4 35.0 1.0
SD A:MET713 3.0 49.7 1.0
CE2 A:PHE696 3.2 42.7 1.0
CZ A:PHE696 3.2 36.9 1.0
C14 A:IY6803 3.2 29.4 1.0
C12 A:IY6803 3.3 32.3 1.0
C27 A:IY6803 3.4 33.1 1.0
CE A:MET713 4.2 58.6 1.0
CG A:MET713 4.2 44.1 1.0
CE1 A:PHE696 4.2 38.2 1.0
CD2 A:PHE696 4.3 38.7 1.0
N15 A:IY6803 4.4 30.7 1.0
C28 A:IY6803 4.4 33.0 1.0
C20 A:IY6803 4.5 32.9 1.0
N21 A:IY6803 4.8 32.2 1.0
C05 A:IY6803 5.0 32.3 1.0

Fluorine binding site 2 out of 12 in 5sgn

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Fluorine binding site 2 out of 12 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 2,3- Dimethyl-6-[2-(2-Methyl-5-Pyrrolidin-1-Yl-1,2,4-Triazol-3-Yl)Ethyl]- 7-(Trifluoromethyl)Imidazo[1,2-B]Pyridazine


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 2,3- Dimethyl-6-[2-(2-Methyl-5-Pyrrolidin-1-Yl-1,2,4-Triazol-3-Yl)Ethyl]- 7-(Trifluoromethyl)Imidazo[1,2-B]Pyridazine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F803

b:44.4
occ:1.00
 F18 A:IY6803 0.0 44.4 1.0
C16 A:IY6803 1.3 39.3 1.0
F17 A:IY6803 2.2 47.0 1.0
F19 A:IY6803 2.2 49.3 1.0
C13 A:IY6803 2.4 35.0 1.0
C12 A:IY6803 2.6 32.3 1.0
CE1 A:PHE729 3.6 43.0 1.0
CD2 A:LEU635 3.7 48.6 1.0
C14 A:IY6803 3.7 29.4 1.0
C20 A:IY6803 4.0 32.9 1.0
CD1 A:PHE729 4.0 40.2 1.0
C27 A:IY6803 4.5 33.1 1.0
CZ A:PHE729 4.5 36.5 1.0
SD A:MET713 4.7 49.7 1.0
N15 A:IY6803 4.7 30.7 1.0
CZ A:PHE696 4.8 36.9 1.0
N21 A:IY6803 4.8 32.2 1.0
C28 A:IY6803 5.0 33.0 1.0
O A:HOH1009 5.0 45.2 1.0

Fluorine binding site 3 out of 12 in 5sgn

Go back to Fluorine Binding Sites List in 5sgn
Fluorine binding site 3 out of 12 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 2,3- Dimethyl-6-[2-(2-Methyl-5-Pyrrolidin-1-Yl-1,2,4-Triazol-3-Yl)Ethyl]- 7-(Trifluoromethyl)Imidazo[1,2-B]Pyridazine


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 2,3- Dimethyl-6-[2-(2-Methyl-5-Pyrrolidin-1-Yl-1,2,4-Triazol-3-Yl)Ethyl]- 7-(Trifluoromethyl)Imidazo[1,2-B]Pyridazine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F803

b:49.3
occ:1.00
 F19 A:IY6803 0.0 49.3 1.0
C16 A:IY6803 1.4 39.3 1.0
F17 A:IY6803 2.2 47.0 1.0
F18 A:IY6803 2.2 44.4 1.0
C13 A:IY6803 2.4 35.0 1.0
C27 A:IY6803 2.9 33.1 1.0
C14 A:IY6803 2.9 29.4 1.0
C28 A:IY6803 3.0 33.0 1.0
C11 A:IY6803 3.4 29.8 1.0
SD A:MET713 3.5 49.7 1.0
C12 A:IY6803 3.5 32.3 1.0
CD1 A:PHE729 3.6 40.2 1.0
C05 A:IY6803 3.7 32.3 1.0
CE A:MET713 3.8 58.6 1.0
N01 A:IY6803 3.8 32.7 1.0
CE1 A:PHE729 4.0 43.0 1.0
N15 A:IY6803 4.2 30.7 1.0
CG A:PHE729 4.3 34.8 1.0
CG A:MET713 4.6 44.1 1.0
C20 A:IY6803 4.7 32.9 1.0
CB A:PHE729 4.8 36.5 1.0
N04 A:IY6803 4.8 33.6 1.0
N21 A:IY6803 4.8 32.2 1.0
CE2 A:PHE696 4.9 42.7 1.0
N02 A:IY6803 5.0 37.4 1.0
CZ A:PHE729 5.0 36.5 1.0

Fluorine binding site 4 out of 12 in 5sgn

Go back to Fluorine Binding Sites List in 5sgn
Fluorine binding site 4 out of 12 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 2,3- Dimethyl-6-[2-(2-Methyl-5-Pyrrolidin-1-Yl-1,2,4-Triazol-3-Yl)Ethyl]- 7-(Trifluoromethyl)Imidazo[1,2-B]Pyridazine


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 2,3- Dimethyl-6-[2-(2-Methyl-5-Pyrrolidin-1-Yl-1,2,4-Triazol-3-Yl)Ethyl]- 7-(Trifluoromethyl)Imidazo[1,2-B]Pyridazine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F803

b:50.2
occ:1.00
 F17 B:IY6803 0.0 50.2 1.0
C16 B:IY6803 1.4 48.0 1.0
F18 B:IY6803 2.2 43.6 1.0
F19 B:IY6803 2.3 46.5 1.0
C13 B:IY6803 2.5 38.2 1.0
SD B:MET713 2.9 48.9 1.0
C14 B:IY6803 3.3 35.8 1.0
CE2 B:PHE696 3.3 39.4 1.0
C12 B:IY6803 3.3 32.4 1.0
CZ B:PHE696 3.4 36.5 1.0
C27 B:IY6803 3.5 34.7 1.0
CE B:MET713 4.0 44.0 1.0
CD2 B:PHE696 4.3 36.5 1.0
C28 B:IY6803 4.4 36.4 1.0
CE1 B:PHE696 4.4 33.9 1.0
N15 B:IY6803 4.4 32.5 1.0
CG B:MET713 4.6 50.9 1.0
C20 B:IY6803 4.6 33.9 1.0
N21 B:IY6803 5.0 39.0 1.0

Fluorine binding site 5 out of 12 in 5sgn

Go back to Fluorine Binding Sites List in 5sgn
Fluorine binding site 5 out of 12 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 2,3- Dimethyl-6-[2-(2-Methyl-5-Pyrrolidin-1-Yl-1,2,4-Triazol-3-Yl)Ethyl]- 7-(Trifluoromethyl)Imidazo[1,2-B]Pyridazine


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Crystal Structure of Human Phosphodiesterase 10 in Complex with 2,3- Dimethyl-6-[2-(2-Methyl-5-Pyrrolidin-1-Yl-1,2,4-Triazol-3-Yl)Ethyl]- 7-(Trifluoromethyl)Imidazo[1,2-B]Pyridazine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F803

b:43.6
occ:1.00
 F18 B:IY6803 0.0 43.6 1.0
C16 B:IY6803 1.4 48.0 1.0
F19 B:IY6803 2.1 46.5 1.0
F17 B:IY6803 2.2 50.2 1.0
C13 B:IY6803 2.4 38.2 1.0
C12 B:IY6803 2.7 32.4 1.0
CE1 B:PHE729 3.5 33.3 1.0
C14 B:IY6803 3.7 35.8 1.0
CD2 B:LEU635 3.8 34.6 1.0
CD1 B:PHE729 4.0 32.8 1.0
C20 B:IY6803 4.1 33.9 1.0
CZ B:PHE729 4.3 31.4 1.0
C27 B:IY6803 4.4 34.7 1.0
SD B:MET713 4.6 48.9 1.0
N15 B:IY6803 4.7 32.5 1.0
C28 B:IY6803 4.8 36.4 1.0
N21 B:IY6803 4.9 39.0 1.0
CZ B:PHE696 5.0 36.5 1.0

Fluorine binding site 6 out of 12 in 5sgn

Go back to Fluorine Binding Sites List in 5sgn
Fluorine binding site 6 out of 12 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 2,3- Dimethyl-6-[2-(2-Methyl-5-Pyrrolidin-1-Yl-1,2,4-Triazol-3-Yl)Ethyl]- 7-(Trifluoromethyl)Imidazo[1,2-B]Pyridazine


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Crystal Structure of Human Phosphodiesterase 10 in Complex with 2,3- Dimethyl-6-[2-(2-Methyl-5-Pyrrolidin-1-Yl-1,2,4-Triazol-3-Yl)Ethyl]- 7-(Trifluoromethyl)Imidazo[1,2-B]Pyridazine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F803

b:46.5
occ:1.00
 F19 B:IY6803 0.0 46.5 1.0
C16 B:IY6803 1.4 48.0 1.0
F18 B:IY6803 2.1 43.6 1.0
F17 B:IY6803 2.3 50.2 1.0
C13 B:IY6803 2.3 38.2 1.0
C27 B:IY6803 2.8 34.7 1.0
C14 B:IY6803 2.8 35.8 1.0
C28 B:IY6803 2.9 36.4 1.0
CD1 B:PHE729 3.3 32.8 1.0
C12 B:IY6803 3.4 32.4 1.0
C11 B:IY6803 3.5 26.8 1.0
SD B:MET713 3.6 48.9 1.0
CE1 B:PHE729 3.6 33.3 1.0
C05 B:IY6803 3.7 33.0 1.0
N01 B:IY6803 3.9 32.9 1.0
CE B:MET713 4.0 44.0 1.0
N15 B:IY6803 4.0 32.5 1.0
CG B:PHE729 4.2 33.7 1.0
C20 B:IY6803 4.5 33.9 1.0
CB B:PHE729 4.6 33.0 1.0
CZ B:PHE729 4.6 31.4 1.0
N21 B:IY6803 4.7 39.0 1.0
N04 B:IY6803 4.9 31.9 1.0

Fluorine binding site 7 out of 12 in 5sgn

Go back to Fluorine Binding Sites List in 5sgn
Fluorine binding site 7 out of 12 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 2,3- Dimethyl-6-[2-(2-Methyl-5-Pyrrolidin-1-Yl-1,2,4-Triazol-3-Yl)Ethyl]- 7-(Trifluoromethyl)Imidazo[1,2-B]Pyridazine


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Crystal Structure of Human Phosphodiesterase 10 in Complex with 2,3- Dimethyl-6-[2-(2-Methyl-5-Pyrrolidin-1-Yl-1,2,4-Triazol-3-Yl)Ethyl]- 7-(Trifluoromethyl)Imidazo[1,2-B]Pyridazine within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F803

b:49.1
occ:1.00
 F17 C:IY6803 0.0 49.1 1.0
C16 C:IY6803 1.4 43.2 1.0
F18 C:IY6803 2.1 41.6 1.0
F19 C:IY6803 2.2 43.5 1.0
C13 C:IY6803 2.4 36.3 1.0
SD C:MET713 3.0 54.8 1.0
CE2 C:PHE696 3.2 41.6 1.0
CZ C:PHE696 3.2 35.5 1.0
C12 C:IY6803 3.3 32.4 1.0
C14 C:IY6803 3.3 38.1 1.0
C27 C:IY6803 3.5 40.9 1.0
CE C:MET713 3.9 58.1 1.0
CE1 C:PHE696 4.3 37.6 1.0
CG C:MET713 4.3 45.9 1.0
CD2 C:PHE696 4.3 37.3 1.0
C28 C:IY6803 4.4 39.9 1.0
N15 C:IY6803 4.5 36.5 1.0
C20 C:IY6803 4.5 32.7 1.0
N21 C:IY6803 5.0 34.0 1.0

Fluorine binding site 8 out of 12 in 5sgn

Go back to Fluorine Binding Sites List in 5sgn
Fluorine binding site 8 out of 12 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 2,3- Dimethyl-6-[2-(2-Methyl-5-Pyrrolidin-1-Yl-1,2,4-Triazol-3-Yl)Ethyl]- 7-(Trifluoromethyl)Imidazo[1,2-B]Pyridazine


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of Crystal Structure of Human Phosphodiesterase 10 in Complex with 2,3- Dimethyl-6-[2-(2-Methyl-5-Pyrrolidin-1-Yl-1,2,4-Triazol-3-Yl)Ethyl]- 7-(Trifluoromethyl)Imidazo[1,2-B]Pyridazine within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F803

b:41.6
occ:1.00
 F18 C:IY6803 0.0 41.6 1.0
C16 C:IY6803 1.4 43.2 1.0
F17 C:IY6803 2.1 49.1 1.0
F19 C:IY6803 2.3 43.5 1.0
C13 C:IY6803 2.4 36.3 1.0
C12 C:IY6803 2.6 32.4 1.0
CE1 C:PHE729 3.5 37.4 1.0
C14 C:IY6803 3.7 38.1 1.0
CD2 C:LEU635 3.8 48.1 1.0
C20 C:IY6803 4.0 32.7 1.0
CD1 C:PHE729 4.0 38.6 1.0
CZ C:PHE729 4.2 31.7 1.0
C27 C:IY6803 4.5 40.9 1.0
CZ C:PHE696 4.7 35.5 1.0
N15 C:IY6803 4.8 36.5 1.0
SD C:MET713 4.8 54.8 1.0
N21 C:IY6803 4.8 34.0 1.0
C28 C:IY6803 4.9 39.9 1.0
N24 C:IY6803 4.9 32.5 1.0

Fluorine binding site 9 out of 12 in 5sgn

Go back to Fluorine Binding Sites List in 5sgn
Fluorine binding site 9 out of 12 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 2,3- Dimethyl-6-[2-(2-Methyl-5-Pyrrolidin-1-Yl-1,2,4-Triazol-3-Yl)Ethyl]- 7-(Trifluoromethyl)Imidazo[1,2-B]Pyridazine


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 9 of Crystal Structure of Human Phosphodiesterase 10 in Complex with 2,3- Dimethyl-6-[2-(2-Methyl-5-Pyrrolidin-1-Yl-1,2,4-Triazol-3-Yl)Ethyl]- 7-(Trifluoromethyl)Imidazo[1,2-B]Pyridazine within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F803

b:43.5
occ:1.00
 F19 C:IY6803 0.0 43.5 1.0
C16 C:IY6803 1.4 43.2 1.0
F17 C:IY6803 2.2 49.1 1.0
F18 C:IY6803 2.3 41.6 1.0
C13 C:IY6803 2.3 36.3 1.0
C27 C:IY6803 2.9 40.9 1.0
C28 C:IY6803 2.9 39.9 1.0
C14 C:IY6803 2.9 38.1 1.0
CD1 C:PHE729 3.4 38.6 1.0
CE C:MET713 3.4 58.1 1.0
C12 C:IY6803 3.5 32.4 1.0
SD C:MET713 3.6 54.8 1.0
C11 C:IY6803 3.6 33.6 1.0
CE1 C:PHE729 3.7 37.4 1.0
C05 C:IY6803 3.7 39.9 1.0
N01 C:IY6803 3.9 38.5 1.0
N15 C:IY6803 4.2 36.5 1.0
CG C:PHE729 4.2 37.9 1.0
C20 C:IY6803 4.6 32.7 1.0
CZ C:PHE729 4.6 31.7 1.0
CB C:PHE729 4.6 38.4 1.0
CG C:MET713 4.8 45.9 1.0
N04 C:IY6803 4.8 35.4 1.0
N21 C:IY6803 4.8 34.0 1.0
CE2 C:PHE696 4.8 41.6 1.0

Fluorine binding site 10 out of 12 in 5sgn

Go back to Fluorine Binding Sites List in 5sgn
Fluorine binding site 10 out of 12 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 2,3- Dimethyl-6-[2-(2-Methyl-5-Pyrrolidin-1-Yl-1,2,4-Triazol-3-Yl)Ethyl]- 7-(Trifluoromethyl)Imidazo[1,2-B]Pyridazine


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 10 of Crystal Structure of Human Phosphodiesterase 10 in Complex with 2,3- Dimethyl-6-[2-(2-Methyl-5-Pyrrolidin-1-Yl-1,2,4-Triazol-3-Yl)Ethyl]- 7-(Trifluoromethyl)Imidazo[1,2-B]Pyridazine within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F803

b:58.1
occ:1.00
 F17 D:IY6803 0.0 58.1 1.0
C16 D:IY6803 1.4 55.2 1.0
F19 D:IY6803 2.2 62.8 1.0
F18 D:IY6803 2.3 54.1 1.0
C13 D:IY6803 2.4 42.8 1.0
SD D:MET713 2.8 65.0 1.0
CE2 D:PHE696 3.0 53.2 1.0
C27 D:IY6803 3.0 39.4 1.0
C14 D:IY6803 3.1 44.8 1.0
CZ D:PHE696 3.3 44.5 1.0
C12 D:IY6803 3.4 35.6 1.0
CE D:MET713 3.6 68.5 1.0
CD2 D:PHE696 4.1 53.5 1.0
C28 D:IY6803 4.2 47.6 1.0
N15 D:IY6803 4.3 43.6 1.0
CE1 D:PHE696 4.4 50.2 1.0
CG D:MET713 4.5 58.3 1.0
C20 D:IY6803 4.6 41.7 1.0
C05 D:IY6803 4.8 50.0 1.0
N21 D:IY6803 4.8 46.2 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 14:16:37 2024

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