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Fluorine in PDB 5i2r: Human PDE10A in Complex with 3-(2-Phenylpyrazol-3-Yl)-1-[3- (Trifluoromethoxy)Phenyl]Pyridazin-4-One

Enzymatic activity of Human PDE10A in Complex with 3-(2-Phenylpyrazol-3-Yl)-1-[3- (Trifluoromethoxy)Phenyl]Pyridazin-4-One

All present enzymatic activity of Human PDE10A in Complex with 3-(2-Phenylpyrazol-3-Yl)-1-[3- (Trifluoromethoxy)Phenyl]Pyridazin-4-One:
3.1.4.17; 3.1.4.35;

Protein crystallography data

The structure of Human PDE10A in Complex with 3-(2-Phenylpyrazol-3-Yl)-1-[3- (Trifluoromethoxy)Phenyl]Pyridazin-4-One, PDB code: 5i2r was solved by C.Joseph, M.Koerner, M.G.Rudolph, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 35.44 / 2.50
Space group H 3
Cell size a, b, c (Å), α, β, γ (°) 135.809, 135.809, 234.864, 90.00, 90.00, 120.00
R / Rfree (%) 19.1 / 25

Other elements in 5i2r:

The structure of Human PDE10A in Complex with 3-(2-Phenylpyrazol-3-Yl)-1-[3- (Trifluoromethoxy)Phenyl]Pyridazin-4-One also contains other interesting chemical elements:

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

Fluorine Binding Sites:

Pages:

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

Binding sites:

The binding sites of Fluorine atom in the Human PDE10A in Complex with 3-(2-Phenylpyrazol-3-Yl)-1-[3- (Trifluoromethoxy)Phenyl]Pyridazin-4-One (pdb code 5i2r). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 12 binding sites of Fluorine where determined in the Human PDE10A in Complex with 3-(2-Phenylpyrazol-3-Yl)-1-[3- (Trifluoromethoxy)Phenyl]Pyridazin-4-One, PDB code: 5i2r:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Fluorine binding site 1 out of 12 in 5i2r

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Fluorine binding site 1 out of 12 in the Human PDE10A in Complex with 3-(2-Phenylpyrazol-3-Yl)-1-[3- (Trifluoromethoxy)Phenyl]Pyridazin-4-One


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Human PDE10A in Complex with 3-(2-Phenylpyrazol-3-Yl)-1-[3- (Trifluoromethoxy)Phenyl]Pyridazin-4-One within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F803

b:59.3
occ:1.00
 F19 A:67A803 0.0 59.3 1.0
C10 A:67A803 1.4 56.2 1.0
F20 A:67A803 2.3 54.6 1.0
O16 A:67A803 2.3 54.7 1.0
F21 A:67A803 2.3 55.9 1.0
C24 A:67A803 2.9 49.6 1.0
C17 A:67A803 2.9 51.5 1.0
C23 A:67A803 4.2 46.6 1.0
C13 A:67A803 4.2 48.1 1.0
CZ A:PHE639 4.7 45.0 1.0
CE2 A:PHE639 4.8 45.5 1.0

Fluorine binding site 2 out of 12 in 5i2r

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Fluorine binding site 2 out of 12 in the Human PDE10A in Complex with 3-(2-Phenylpyrazol-3-Yl)-1-[3- (Trifluoromethoxy)Phenyl]Pyridazin-4-One


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Human PDE10A in Complex with 3-(2-Phenylpyrazol-3-Yl)-1-[3- (Trifluoromethoxy)Phenyl]Pyridazin-4-One within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F803

b:54.6
occ:1.00
 F20 A:67A803 0.0 54.6 1.0
C10 A:67A803 1.4 56.2 1.0
F19 A:67A803 2.3 59.3 1.0
F21 A:67A803 2.3 55.9 1.0
O16 A:67A803 2.4 54.7 1.0
C17 A:67A803 2.7 51.5 1.0
C24 A:67A803 3.2 49.6 1.0
CZ A:PHE639 3.5 45.0 1.0
C13 A:67A803 3.6 48.1 1.0
CD2 A:LEU635 3.9 37.8 1.0
CG2 A:VAL733 3.9 39.4 1.0
CE2 A:PHE639 4.1 45.5 1.0
C23 A:67A803 4.3 46.6 1.0
C12 A:67A803 4.5 46.4 1.0
CE1 A:PHE639 4.6 43.4 1.0
CE1 A:PHE729 4.7 38.5 1.0
C22 A:67A803 4.8 47.1 1.0
CG A:LEU635 4.8 39.2 1.0
CD1 A:PHE729 4.8 37.8 1.0

Fluorine binding site 3 out of 12 in 5i2r

Go back to Fluorine Binding Sites List in 5i2r
Fluorine binding site 3 out of 12 in the Human PDE10A in Complex with 3-(2-Phenylpyrazol-3-Yl)-1-[3- (Trifluoromethoxy)Phenyl]Pyridazin-4-One


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Human PDE10A in Complex with 3-(2-Phenylpyrazol-3-Yl)-1-[3- (Trifluoromethoxy)Phenyl]Pyridazin-4-One within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F803

b:55.9
occ:1.00
 F21 A:67A803 0.0 55.9 1.0
C10 A:67A803 1.4 56.2 1.0
O16 A:67A803 2.3 54.7 1.0
F20 A:67A803 2.3 54.6 1.0
F19 A:67A803 2.3 59.3 1.0
C17 A:67A803 3.5 51.5 1.0
C24 A:67A803 4.3 49.6 1.0
C13 A:67A803 4.4 48.1 1.0
CZ A:PHE639 4.5 45.0 1.0
CE A:MET713 5.0 53.2 1.0
CG2 A:VAL733 5.0 39.4 1.0

Fluorine binding site 4 out of 12 in 5i2r

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Fluorine binding site 4 out of 12 in the Human PDE10A in Complex with 3-(2-Phenylpyrazol-3-Yl)-1-[3- (Trifluoromethoxy)Phenyl]Pyridazin-4-One


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Human PDE10A in Complex with 3-(2-Phenylpyrazol-3-Yl)-1-[3- (Trifluoromethoxy)Phenyl]Pyridazin-4-One within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F803

b:50.1
occ:1.00
 F19 B:67A803 0.0 50.1 1.0
C10 B:67A803 1.4 48.7 1.0
O16 B:67A803 2.3 47.5 1.0
F20 B:67A803 2.3 48.9 1.0
F21 B:67A803 2.3 50.1 1.0
C17 B:67A803 3.4 45.0 1.0
C24 B:67A803 3.8 44.1 1.0
CZ B:PHE639 4.2 36.1 1.0
CE2 B:PHE639 4.4 35.5 1.0
C13 B:67A803 4.5 41.9 1.0

Fluorine binding site 5 out of 12 in 5i2r

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Fluorine binding site 5 out of 12 in the Human PDE10A in Complex with 3-(2-Phenylpyrazol-3-Yl)-1-[3- (Trifluoromethoxy)Phenyl]Pyridazin-4-One


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Human PDE10A in Complex with 3-(2-Phenylpyrazol-3-Yl)-1-[3- (Trifluoromethoxy)Phenyl]Pyridazin-4-One within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F803

b:48.9
occ:1.00
 F20 B:67A803 0.0 48.9 1.0
C10 B:67A803 1.4 48.7 1.0
F21 B:67A803 2.2 50.1 1.0
F19 B:67A803 2.3 50.1 1.0
O16 B:67A803 2.3 47.5 1.0
C17 B:67A803 2.5 45.0 1.0
C24 B:67A803 2.9 44.1 1.0
CD2 B:LEU635 3.2 26.5 1.0
C13 B:67A803 3.3 41.9 1.0
CZ B:PHE639 3.7 36.1 1.0
C23 B:67A803 3.9 43.6 1.0
C12 B:67A803 4.2 40.8 1.0
CG2 B:VAL733 4.2 35.4 1.0
CG B:LEU635 4.2 29.1 1.0
CE2 B:PHE639 4.3 35.5 1.0
C22 B:67A803 4.4 41.0 1.0
CE1 B:PHE729 4.6 37.6 1.0
CE1 B:PHE639 4.8 35.6 1.0
CD1 B:PHE729 4.9 37.9 1.0

Fluorine binding site 6 out of 12 in 5i2r

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Fluorine binding site 6 out of 12 in the Human PDE10A in Complex with 3-(2-Phenylpyrazol-3-Yl)-1-[3- (Trifluoromethoxy)Phenyl]Pyridazin-4-One


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Human PDE10A in Complex with 3-(2-Phenylpyrazol-3-Yl)-1-[3- (Trifluoromethoxy)Phenyl]Pyridazin-4-One within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F803

b:50.1
occ:1.00
 F21 B:67A803 0.0 50.1 1.0
C10 B:67A803 1.4 48.7 1.0
F20 B:67A803 2.2 48.9 1.0
O16 B:67A803 2.3 47.5 1.0
F19 B:67A803 2.3 50.1 1.0
C17 B:67A803 3.2 45.0 1.0
C13 B:67A803 3.6 41.9 1.0
CG2 B:VAL733 3.9 35.4 1.0
C24 B:67A803 4.3 44.1 1.0
CZ B:PHE639 4.4 36.1 1.0
CD1 B:PHE729 4.6 37.9 1.0
C12 B:67A803 4.9 40.8 1.0
CE1 B:PHE729 4.9 37.6 1.0

Fluorine binding site 7 out of 12 in 5i2r

Go back to Fluorine Binding Sites List in 5i2r
Fluorine binding site 7 out of 12 in the Human PDE10A in Complex with 3-(2-Phenylpyrazol-3-Yl)-1-[3- (Trifluoromethoxy)Phenyl]Pyridazin-4-One


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Human PDE10A in Complex with 3-(2-Phenylpyrazol-3-Yl)-1-[3- (Trifluoromethoxy)Phenyl]Pyridazin-4-One within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F803

b:53.9
occ:1.00
 F19 C:67A803 0.0 53.9 1.0
C10 C:67A803 1.4 51.4 1.0
F21 C:67A803 2.2 52.1 1.0
F20 C:67A803 2.2 53.1 1.0
O16 C:67A803 2.3 50.0 1.0
C17 C:67A803 2.5 44.2 1.0
C24 C:67A803 2.9 41.5 1.0
CD2 C:LEU635 3.0 37.8 1.0
C13 C:67A803 3.2 41.6 1.0
CZ C:PHE639 3.8 38.3 1.0
C23 C:67A803 3.9 41.2 1.0
CG C:LEU635 4.1 37.4 1.0
C12 C:67A803 4.1 39.3 1.0
CG2 C:VAL733 4.1 36.0 1.0
CE2 C:PHE639 4.3 38.3 1.0
C22 C:67A803 4.4 39.9 1.0
CE1 C:PHE729 4.5 36.0 1.0
CD1 C:PHE729 4.9 35.2 1.0
CB C:LEU635 4.9 36.7 1.0
CE1 C:PHE639 5.0 38.6 1.0

Fluorine binding site 8 out of 12 in 5i2r

Go back to Fluorine Binding Sites List in 5i2r
Fluorine binding site 8 out of 12 in the Human PDE10A in Complex with 3-(2-Phenylpyrazol-3-Yl)-1-[3- (Trifluoromethoxy)Phenyl]Pyridazin-4-One


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of Human PDE10A in Complex with 3-(2-Phenylpyrazol-3-Yl)-1-[3- (Trifluoromethoxy)Phenyl]Pyridazin-4-One within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F803

b:53.1
occ:1.00
 F20 C:67A803 0.0 53.1 1.0
C10 C:67A803 1.4 51.4 1.0
F19 C:67A803 2.2 53.9 1.0
F21 C:67A803 2.3 52.1 1.0
O16 C:67A803 2.3 50.0 1.0
C17 C:67A803 3.2 44.2 1.0
C13 C:67A803 3.6 41.6 1.0
CG2 C:VAL733 3.9 36.0 1.0
C24 C:67A803 4.3 41.5 1.0
CZ C:PHE639 4.4 38.3 1.0
CD1 C:PHE729 4.6 35.2 1.0
C12 C:67A803 4.8 39.3 1.0
CE1 C:PHE729 4.9 36.0 1.0

Fluorine binding site 9 out of 12 in 5i2r

Go back to Fluorine Binding Sites List in 5i2r
Fluorine binding site 9 out of 12 in the Human PDE10A in Complex with 3-(2-Phenylpyrazol-3-Yl)-1-[3- (Trifluoromethoxy)Phenyl]Pyridazin-4-One


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 9 of Human PDE10A in Complex with 3-(2-Phenylpyrazol-3-Yl)-1-[3- (Trifluoromethoxy)Phenyl]Pyridazin-4-One within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F803

b:52.1
occ:1.00
 F21 C:67A803 0.0 52.1 1.0
C10 C:67A803 1.4 51.4 1.0
F19 C:67A803 2.2 53.9 1.0
F20 C:67A803 2.3 53.1 1.0
O16 C:67A803 2.4 50.0 1.0
C17 C:67A803 3.4 44.2 1.0
C24 C:67A803 3.8 41.5 1.0
CZ C:PHE639 4.0 38.3 1.0
CE2 C:PHE639 4.2 38.3 1.0
C13 C:67A803 4.5 41.6 1.0
CD2 C:LEU635 5.0 37.8 1.0

Fluorine binding site 10 out of 12 in 5i2r

Go back to Fluorine Binding Sites List in 5i2r
Fluorine binding site 10 out of 12 in the Human PDE10A in Complex with 3-(2-Phenylpyrazol-3-Yl)-1-[3- (Trifluoromethoxy)Phenyl]Pyridazin-4-One


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 10 of Human PDE10A in Complex with 3-(2-Phenylpyrazol-3-Yl)-1-[3- (Trifluoromethoxy)Phenyl]Pyridazin-4-One within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F803

b:58.1
occ:1.00
 F19 D:67A803 0.0 58.1 1.0
C10 D:67A803 1.4 60.8 1.0
F20 D:67A803 2.3 61.6 1.0
F21 D:67A803 2.3 61.4 1.0
O16 D:67A803 2.3 59.9 1.0
C17 D:67A803 3.4 57.9 1.0
C24 D:67A803 3.7 57.2 1.0
CZ D:PHE639 4.2 55.2 1.0
CE2 D:PHE639 4.3 54.8 1.0
C13 D:67A803 4.5 55.4 1.0

Reference:

B.Kuhn, W.Guba, J.Hert, D.Banner, C.Bissantz, S.Ceccarelli, W.Haap, M.Korner, A.Kuglstatter, C.Lerner, P.Mattei, W.Neidhart, E.Pinard, M.G.Rudolph, T.Schulz-Gasch, T.Woltering, M.Stahl. A Real-World Perspective on Molecular Design. J.Med.Chem. V. 59 4087 2016.
ISSN: ISSN 0022-2623
PubMed: 26878596
DOI: 10.1021/ACS.JMEDCHEM.5B01875
Page generated: Thu Aug 1 10:04:38 2024

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