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Fluorine in PDB 5edg: Human PDE10A in Complex with 3-(2-Chloro-5-Phenyl-3H-Imidazol-4-Yl)-1- (3-Trifluoromethoxy-Phenyl)-1H-Pyridazin-4-One at 2.30A

Enzymatic activity of Human PDE10A in Complex with 3-(2-Chloro-5-Phenyl-3H-Imidazol-4-Yl)-1- (3-Trifluoromethoxy-Phenyl)-1H-Pyridazin-4-One at 2.30A

All present enzymatic activity of Human PDE10A in Complex with 3-(2-Chloro-5-Phenyl-3H-Imidazol-4-Yl)-1- (3-Trifluoromethoxy-Phenyl)-1H-Pyridazin-4-One at 2.30A:
3.1.4.17; 3.1.4.35;

Protein crystallography data

The structure of Human PDE10A in Complex with 3-(2-Chloro-5-Phenyl-3H-Imidazol-4-Yl)-1- (3-Trifluoromethoxy-Phenyl)-1H-Pyridazin-4-One at 2.30A, PDB code: 5edg was solved by C.Joseph, M.G.Rudolph, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 41.47 / 2.30
Space group H 3
Cell size a, b, c (Å), α, β, γ (°) 135.148, 135.148, 235.062, 90.00, 90.00, 120.00
R / Rfree (%) 21.2 / 26.1

Other elements in 5edg:

The structure of Human PDE10A in Complex with 3-(2-Chloro-5-Phenyl-3H-Imidazol-4-Yl)-1- (3-Trifluoromethoxy-Phenyl)-1H-Pyridazin-4-One at 2.30A also contains other interesting chemical elements:

Magnesium (Mg) 4 atoms
Zinc (Zn) 4 atoms
Chlorine (Cl) 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-Chloro-5-Phenyl-3H-Imidazol-4-Yl)-1- (3-Trifluoromethoxy-Phenyl)-1H-Pyridazin-4-One at 2.30A (pdb code 5edg). 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-Chloro-5-Phenyl-3H-Imidazol-4-Yl)-1- (3-Trifluoromethoxy-Phenyl)-1H-Pyridazin-4-One at 2.30A, PDB code: 5edg:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Fluorine binding site 1 out of 12 in 5edg

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Fluorine binding site 1 out of 12 in the Human PDE10A in Complex with 3-(2-Chloro-5-Phenyl-3H-Imidazol-4-Yl)-1- (3-Trifluoromethoxy-Phenyl)-1H-Pyridazin-4-One at 2.30A


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-Chloro-5-Phenyl-3H-Imidazol-4-Yl)-1- (3-Trifluoromethoxy-Phenyl)-1H-Pyridazin-4-One at 2.30A within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F803

b:58.9
occ:1.00
 F20 A:5MG803 0.0 58.9 1.0
C12 A:5MG803 1.4 60.8 1.0
F21 A:5MG803 2.3 61.4 1.0
F22 A:5MG803 2.3 58.1 1.0
O16 A:5MG803 2.3 59.8 1.0
C17 A:5MG803 3.3 58.1 1.0
C14 A:5MG803 3.7 57.6 1.0
CG2 A:VAL733 4.0 36.3 1.0
C25 A:5MG803 4.3 57.4 1.0
CD1 A:PHE729 4.7 36.0 1.0
CB A:ALA732 4.7 36.5 1.0
CZ A:PHE639 4.8 36.8 1.0

Fluorine binding site 2 out of 12 in 5edg

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Fluorine binding site 2 out of 12 in the Human PDE10A in Complex with 3-(2-Chloro-5-Phenyl-3H-Imidazol-4-Yl)-1- (3-Trifluoromethoxy-Phenyl)-1H-Pyridazin-4-One at 2.30A


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-Chloro-5-Phenyl-3H-Imidazol-4-Yl)-1- (3-Trifluoromethoxy-Phenyl)-1H-Pyridazin-4-One at 2.30A within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F803

b:61.4
occ:1.00
 F21 A:5MG803 0.0 61.4 1.0
C12 A:5MG803 1.4 60.8 1.0
F20 A:5MG803 2.3 58.9 1.0
F22 A:5MG803 2.3 58.1 1.0
O16 A:5MG803 2.3 59.8 1.0
C17 A:5MG803 3.5 58.1 1.0
C25 A:5MG803 4.1 57.4 1.0
C14 A:5MG803 4.6 57.6 1.0
CZ A:PHE639 4.8 36.8 1.0

Fluorine binding site 3 out of 12 in 5edg

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Fluorine binding site 3 out of 12 in the Human PDE10A in Complex with 3-(2-Chloro-5-Phenyl-3H-Imidazol-4-Yl)-1- (3-Trifluoromethoxy-Phenyl)-1H-Pyridazin-4-One at 2.30A


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-Chloro-5-Phenyl-3H-Imidazol-4-Yl)-1- (3-Trifluoromethoxy-Phenyl)-1H-Pyridazin-4-One at 2.30A within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F803

b:58.1
occ:1.00
 F22 A:5MG803 0.0 58.1 1.0
C12 A:5MG803 1.4 60.8 1.0
F21 A:5MG803 2.3 61.4 1.0
O16 A:5MG803 2.3 59.8 1.0
F20 A:5MG803 2.3 58.9 1.0
C17 A:5MG803 2.7 58.1 1.0
C25 A:5MG803 2.9 57.4 1.0
CZ A:PHE639 3.6 36.8 1.0
C14 A:5MG803 3.7 57.6 1.0
C24 A:5MG803 4.0 57.8 1.0
CE2 A:PHE639 4.2 35.5 1.0
CG2 A:VAL733 4.3 36.3 1.0
CD2 A:LEU635 4.3 32.6 1.0
C13 A:5MG803 4.6 56.2 1.0
CE1 A:PHE639 4.7 36.3 1.0
C23 A:5MG803 4.8 57.1 1.0

Fluorine binding site 4 out of 12 in 5edg

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Fluorine binding site 4 out of 12 in the Human PDE10A in Complex with 3-(2-Chloro-5-Phenyl-3H-Imidazol-4-Yl)-1- (3-Trifluoromethoxy-Phenyl)-1H-Pyridazin-4-One at 2.30A


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-Chloro-5-Phenyl-3H-Imidazol-4-Yl)-1- (3-Trifluoromethoxy-Phenyl)-1H-Pyridazin-4-One at 2.30A within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F803

b:56.6
occ:1.00
 F20 B:5MG803 0.0 56.6 1.0
C12 B:5MG803 1.4 61.1 1.0
F21 B:5MG803 2.3 61.5 1.0
O16 B:5MG803 2.3 59.8 1.0
F22 B:5MG803 2.3 59.8 1.0
C17 B:5MG803 2.7 59.8 1.0
C14 B:5MG803 3.1 57.2 1.0
C25 B:5MG803 3.6 59.3 1.0
CG2 B:VAL733 3.7 35.8 1.0
CZ B:PHE639 3.8 39.7 1.0
CD2 B:LEU635 4.1 29.6 1.0
C13 B:5MG803 4.2 56.3 1.0
CE2 B:PHE639 4.4 38.3 1.0
CD1 B:PHE729 4.5 39.5 1.0
CE1 B:PHE729 4.5 39.9 1.0
C24 B:5MG803 4.6 58.7 1.0
CE1 B:PHE639 4.8 39.3 1.0
C23 B:5MG803 4.8 55.6 1.0

Fluorine binding site 5 out of 12 in 5edg

Go back to Fluorine Binding Sites List in 5edg
Fluorine binding site 5 out of 12 in the Human PDE10A in Complex with 3-(2-Chloro-5-Phenyl-3H-Imidazol-4-Yl)-1- (3-Trifluoromethoxy-Phenyl)-1H-Pyridazin-4-One at 2.30A


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-Chloro-5-Phenyl-3H-Imidazol-4-Yl)-1- (3-Trifluoromethoxy-Phenyl)-1H-Pyridazin-4-One at 2.30A within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F803

b:61.5
occ:1.00
 F21 B:5MG803 0.0 61.5 1.0
C12 B:5MG803 1.4 61.1 1.0
F20 B:5MG803 2.3 56.6 1.0
O16 B:5MG803 2.3 59.8 1.0
F22 B:5MG803 2.4 59.8 1.0
C17 B:5MG803 3.6 59.8 1.0
C14 B:5MG803 4.4 57.2 1.0
C25 B:5MG803 4.4 59.3 1.0
CZ B:PHE639 4.4 39.7 1.0
CE2 B:PHE639 4.9 38.3 1.0

Fluorine binding site 6 out of 12 in 5edg

Go back to Fluorine Binding Sites List in 5edg
Fluorine binding site 6 out of 12 in the Human PDE10A in Complex with 3-(2-Chloro-5-Phenyl-3H-Imidazol-4-Yl)-1- (3-Trifluoromethoxy-Phenyl)-1H-Pyridazin-4-One at 2.30A


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-Chloro-5-Phenyl-3H-Imidazol-4-Yl)-1- (3-Trifluoromethoxy-Phenyl)-1H-Pyridazin-4-One at 2.30A within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F803

b:59.8
occ:1.00
 F22 B:5MG803 0.0 59.8 1.0
C12 B:5MG803 1.4 61.1 1.0
O16 B:5MG803 2.3 59.8 1.0
F20 B:5MG803 2.3 56.6 1.0
F21 B:5MG803 2.4 61.5 1.0
C17 B:5MG803 2.9 59.8 1.0
C25 B:5MG803 3.0 59.3 1.0
CE2 B:PHE639 3.9 38.3 1.0
CZ B:PHE639 4.0 39.7 1.0
C14 B:5MG803 4.1 57.2 1.0
C24 B:5MG803 4.3 58.7 1.0
CD2 B:LEU635 4.3 29.6 1.0
CG B:LEU635 4.9 31.8 1.0

Fluorine binding site 7 out of 12 in 5edg

Go back to Fluorine Binding Sites List in 5edg
Fluorine binding site 7 out of 12 in the Human PDE10A in Complex with 3-(2-Chloro-5-Phenyl-3H-Imidazol-4-Yl)-1- (3-Trifluoromethoxy-Phenyl)-1H-Pyridazin-4-One at 2.30A


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-Chloro-5-Phenyl-3H-Imidazol-4-Yl)-1- (3-Trifluoromethoxy-Phenyl)-1H-Pyridazin-4-One at 2.30A within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F803

b:56.6
occ:1.00
 F20 C:5MG803 0.0 56.6 1.0
C12 C:5MG803 1.4 57.5 1.0
F21 C:5MG803 2.3 58.4 1.0
O16 C:5MG803 2.3 56.5 1.0
F22 C:5MG803 2.3 57.7 1.0
C17 C:5MG803 2.7 53.6 1.0
C14 C:5MG803 3.1 50.9 1.0
CG2 C:VAL733 3.4 36.5 1.0
C25 C:5MG803 3.5 52.5 1.0
CZ C:PHE639 4.0 34.5 1.0
C13 C:5MG803 4.1 50.6 1.0
CD2 C:LEU635 4.2 38.4 1.0
CD1 C:PHE729 4.2 41.9 1.0
CE1 C:PHE729 4.2 43.1 1.0
C24 C:5MG803 4.5 54.0 1.0
CE2 C:PHE639 4.7 34.7 1.0
C23 C:5MG803 4.7 50.9 1.0
CB C:VAL733 4.7 37.2 1.0
CE1 C:PHE639 4.9 34.9 1.0

Fluorine binding site 8 out of 12 in 5edg

Go back to Fluorine Binding Sites List in 5edg
Fluorine binding site 8 out of 12 in the Human PDE10A in Complex with 3-(2-Chloro-5-Phenyl-3H-Imidazol-4-Yl)-1- (3-Trifluoromethoxy-Phenyl)-1H-Pyridazin-4-One at 2.30A


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-Chloro-5-Phenyl-3H-Imidazol-4-Yl)-1- (3-Trifluoromethoxy-Phenyl)-1H-Pyridazin-4-One at 2.30A within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F803

b:58.4
occ:1.00
 F21 C:5MG803 0.0 58.4 1.0
C12 C:5MG803 1.4 57.5 1.0
F20 C:5MG803 2.3 56.6 1.0
O16 C:5MG803 2.3 56.5 1.0
F22 C:5MG803 2.4 57.7 1.0
C17 C:5MG803 3.6 53.6 1.0
C14 C:5MG803 4.3 50.9 1.0
C25 C:5MG803 4.4 52.5 1.0
CZ C:PHE639 4.4 34.5 1.0

Fluorine binding site 9 out of 12 in 5edg

Go back to Fluorine Binding Sites List in 5edg
Fluorine binding site 9 out of 12 in the Human PDE10A in Complex with 3-(2-Chloro-5-Phenyl-3H-Imidazol-4-Yl)-1- (3-Trifluoromethoxy-Phenyl)-1H-Pyridazin-4-One at 2.30A


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-Chloro-5-Phenyl-3H-Imidazol-4-Yl)-1- (3-Trifluoromethoxy-Phenyl)-1H-Pyridazin-4-One at 2.30A within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F803

b:57.7
occ:1.00
 F22 C:5MG803 0.0 57.7 1.0
C12 C:5MG803 1.4 57.5 1.0
O16 C:5MG803 2.3 56.5 1.0
F20 C:5MG803 2.3 56.6 1.0
F21 C:5MG803 2.4 58.4 1.0
C17 C:5MG803 2.8 53.6 1.0
C25 C:5MG803 2.9 52.5 1.0
CZ C:PHE639 3.9 34.5 1.0
CE2 C:PHE639 3.9 34.7 1.0
C14 C:5MG803 4.0 50.9 1.0
C24 C:5MG803 4.2 54.0 1.0
CD2 C:LEU635 4.4 38.4 1.0
CG C:LEU635 5.0 37.0 1.0

Fluorine binding site 10 out of 12 in 5edg

Go back to Fluorine Binding Sites List in 5edg
Fluorine binding site 10 out of 12 in the Human PDE10A in Complex with 3-(2-Chloro-5-Phenyl-3H-Imidazol-4-Yl)-1- (3-Trifluoromethoxy-Phenyl)-1H-Pyridazin-4-One at 2.30A


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-Chloro-5-Phenyl-3H-Imidazol-4-Yl)-1- (3-Trifluoromethoxy-Phenyl)-1H-Pyridazin-4-One at 2.30A within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F803

b:66.5
occ:1.00
 F20 D:5MG803 0.0 66.5 1.0
C12 D:5MG803 1.4 67.0 1.0
F21 D:5MG803 2.3 66.1 1.0
F22 D:5MG803 2.3 65.9 1.0
O16 D:5MG803 2.3 64.9 1.0
C17 D:5MG803 2.7 64.0 1.0
CG2 D:VAL733 3.2 58.4 1.0
C14 D:5MG803 3.2 62.5 1.0
C25 D:5MG803 3.5 63.6 1.0
CZ D:PHE639 3.9 64.6 1.0
CD2 D:LEU635 3.9 55.1 1.0
CE1 D:PHE729 4.1 59.4 1.0
CD1 D:PHE729 4.1 60.2 1.0
C13 D:5MG803 4.3 62.2 1.0
CB D:VAL733 4.4 58.4 1.0
C24 D:5MG803 4.5 63.4 1.0
CE2 D:PHE639 4.6 64.3 1.0
CG1 D:VAL733 4.7 58.6 1.0
C23 D:5MG803 4.8 61.7 1.0
CE1 D:PHE639 4.9 64.5 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 09:01:27 2024

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