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Fluorine in PDB 5vp0: Discovery of Clinical Candidate N-{(1S)-1-[3-Fluoro-4- (Trifluoromethoxy)Phenyl]-2-Methoxyethyl}-7-Methoxy-2-Oxo-2,3- Dihydropyrido[2,3-B]Pyrazine-4(1H)-Carboxamide (Tak-915), A Highly Potent, Selective, and Brain-Penetrating Phosphodiesterase 2A Inhibitor For the Treatment of Cognitive Disorders

Enzymatic activity of Discovery of Clinical Candidate N-{(1S)-1-[3-Fluoro-4- (Trifluoromethoxy)Phenyl]-2-Methoxyethyl}-7-Methoxy-2-Oxo-2,3- Dihydropyrido[2,3-B]Pyrazine-4(1H)-Carboxamide (Tak-915), A Highly Potent, Selective, and Brain-Penetrating Phosphodiesterase 2A Inhibitor For the Treatment of Cognitive Disorders

All present enzymatic activity of Discovery of Clinical Candidate N-{(1S)-1-[3-Fluoro-4- (Trifluoromethoxy)Phenyl]-2-Methoxyethyl}-7-Methoxy-2-Oxo-2,3- Dihydropyrido[2,3-B]Pyrazine-4(1H)-Carboxamide (Tak-915), A Highly Potent, Selective, and Brain-Penetrating Phosphodiesterase 2A Inhibitor For the Treatment of Cognitive Disorders:
3.1.4.17;

Protein crystallography data

The structure of Discovery of Clinical Candidate N-{(1S)-1-[3-Fluoro-4- (Trifluoromethoxy)Phenyl]-2-Methoxyethyl}-7-Methoxy-2-Oxo-2,3- Dihydropyrido[2,3-B]Pyrazine-4(1H)-Carboxamide (Tak-915), A Highly Potent, Selective, and Brain-Penetrating Phosphodiesterase 2A Inhibitor For the Treatment of Cognitive Disorders, PDB code: 5vp0 was solved by I.D.Hoffman, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 30.00 / 2.20
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 166.704, 74.265, 91.171, 90.00, 109.77, 90.00
R / Rfree (%) 21.1 / 23.6

Other elements in 5vp0:

The structure of Discovery of Clinical Candidate N-{(1S)-1-[3-Fluoro-4- (Trifluoromethoxy)Phenyl]-2-Methoxyethyl}-7-Methoxy-2-Oxo-2,3- Dihydropyrido[2,3-B]Pyrazine-4(1H)-Carboxamide (Tak-915), A Highly Potent, Selective, and Brain-Penetrating Phosphodiesterase 2A Inhibitor For the Treatment of Cognitive Disorders also contains other interesting chemical elements:

Magnesium (Mg) 3 atoms
Zinc (Zn) 3 atoms

Fluorine Binding Sites:

Pages:

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

Binding sites:

The binding sites of Fluorine atom in the Discovery of Clinical Candidate N-{(1S)-1-[3-Fluoro-4- (Trifluoromethoxy)Phenyl]-2-Methoxyethyl}-7-Methoxy-2-Oxo-2,3- Dihydropyrido[2,3-B]Pyrazine-4(1H)-Carboxamide (Tak-915), A Highly Potent, Selective, and Brain-Penetrating Phosphodiesterase 2A Inhibitor For the Treatment of Cognitive Disorders (pdb code 5vp0). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 12 binding sites of Fluorine where determined in the Discovery of Clinical Candidate N-{(1S)-1-[3-Fluoro-4- (Trifluoromethoxy)Phenyl]-2-Methoxyethyl}-7-Methoxy-2-Oxo-2,3- Dihydropyrido[2,3-B]Pyrazine-4(1H)-Carboxamide (Tak-915), A Highly Potent, Selective, and Brain-Penetrating Phosphodiesterase 2A Inhibitor For the Treatment of Cognitive Disorders, PDB code: 5vp0:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Fluorine binding site 1 out of 12 in 5vp0

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Fluorine binding site 1 out of 12 in the Discovery of Clinical Candidate N-{(1S)-1-[3-Fluoro-4- (Trifluoromethoxy)Phenyl]-2-Methoxyethyl}-7-Methoxy-2-Oxo-2,3- Dihydropyrido[2,3-B]Pyrazine-4(1H)-Carboxamide (Tak-915), A Highly Potent, Selective, and Brain-Penetrating Phosphodiesterase 2A Inhibitor For the Treatment of Cognitive Disorders


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Discovery of Clinical Candidate N-{(1S)-1-[3-Fluoro-4- (Trifluoromethoxy)Phenyl]-2-Methoxyethyl}-7-Methoxy-2-Oxo-2,3- Dihydropyrido[2,3-B]Pyrazine-4(1H)-Carboxamide (Tak-915), A Highly Potent, Selective, and Brain-Penetrating Phosphodiesterase 2A Inhibitor For the Treatment of Cognitive Disorders within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1003

b:39.9
occ:1.00
 F1 A:9GJ1003 0.0 39.9 1.0
C10 A:9GJ1003 1.3 38.6 1.0
C8 A:9GJ1003 2.3 38.4 1.0
C3 A:9GJ1003 2.4 39.0 1.0
O4 A:9GJ1003 2.7 43.0 1.0
F2 A:9GJ1003 2.9 45.8 1.0
C19 A:9GJ1003 3.3 42.6 1.0
CD1 A:LEU770 3.5 35.2 1.0
CG2 A:ILE866 3.5 40.0 1.0
CD2 A:LEU770 3.6 34.4 1.0
C2 A:9GJ1003 3.6 37.5 1.0
C6 A:9GJ1003 3.6 38.4 1.0
CB A:LEU770 3.8 33.9 1.0
CG A:LEU770 3.8 35.7 1.0
F4 A:9GJ1003 4.0 43.8 1.0
C1 A:9GJ1003 4.1 38.7 1.0
CE1 A:PHE862 4.3 35.0 1.0
F3 A:9GJ1003 4.3 42.6 1.0
CD2 A:LEU809 4.6 33.4 1.0
CA A:LEU770 4.7 34.6 1.0
CB A:ILE866 4.7 40.3 1.0
CG1 A:ILE866 4.7 41.4 1.0
O A:HOH1136 4.8 41.5 1.0
C18 A:9GJ1003 4.9 39.1 1.0
CD1 A:PHE862 5.0 35.5 1.0
N4 A:9GJ1003 5.0 38.7 1.0
CD1 A:LEU809 5.0 37.8 1.0

Fluorine binding site 2 out of 12 in 5vp0

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Fluorine binding site 2 out of 12 in the Discovery of Clinical Candidate N-{(1S)-1-[3-Fluoro-4- (Trifluoromethoxy)Phenyl]-2-Methoxyethyl}-7-Methoxy-2-Oxo-2,3- Dihydropyrido[2,3-B]Pyrazine-4(1H)-Carboxamide (Tak-915), A Highly Potent, Selective, and Brain-Penetrating Phosphodiesterase 2A Inhibitor For the Treatment of Cognitive Disorders


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Discovery of Clinical Candidate N-{(1S)-1-[3-Fluoro-4- (Trifluoromethoxy)Phenyl]-2-Methoxyethyl}-7-Methoxy-2-Oxo-2,3- Dihydropyrido[2,3-B]Pyrazine-4(1H)-Carboxamide (Tak-915), A Highly Potent, Selective, and Brain-Penetrating Phosphodiesterase 2A Inhibitor For the Treatment of Cognitive Disorders within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1003

b:45.8
occ:1.00
 F2 A:9GJ1003 0.0 45.8 1.0
C19 A:9GJ1003 1.4 42.6 1.0
F4 A:9GJ1003 2.2 43.8 1.0
F3 A:9GJ1003 2.2 42.6 1.0
O4 A:9GJ1003 2.3 43.0 1.0
C8 A:9GJ1003 2.8 38.4 1.0
F1 A:9GJ1003 2.9 39.9 1.0
C10 A:9GJ1003 3.0 38.6 1.0
CD1 A:LEU809 3.5 37.8 1.0
CD1 A:ILE870 3.7 36.8 1.0
CG2 A:ILE866 3.7 40.0 1.0
C2 A:9GJ1003 3.8 37.5 1.0
CG A:LEU809 3.9 34.3 1.0
CD2 A:LEU809 4.0 33.4 1.0
C3 A:9GJ1003 4.1 39.0 1.0
CD1 A:LEU770 4.2 35.2 1.0
CB A:THR805 4.5 34.5 1.0
CG2 A:THR805 4.6 33.5 1.0
C1 A:9GJ1003 4.7 38.7 1.0
CD2 A:HIS773 4.9 40.0 1.0
C6 A:9GJ1003 4.9 38.4 1.0
CG A:HIS773 4.9 38.7 1.0

Fluorine binding site 3 out of 12 in 5vp0

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Fluorine binding site 3 out of 12 in the Discovery of Clinical Candidate N-{(1S)-1-[3-Fluoro-4- (Trifluoromethoxy)Phenyl]-2-Methoxyethyl}-7-Methoxy-2-Oxo-2,3- Dihydropyrido[2,3-B]Pyrazine-4(1H)-Carboxamide (Tak-915), A Highly Potent, Selective, and Brain-Penetrating Phosphodiesterase 2A Inhibitor For the Treatment of Cognitive Disorders


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Discovery of Clinical Candidate N-{(1S)-1-[3-Fluoro-4- (Trifluoromethoxy)Phenyl]-2-Methoxyethyl}-7-Methoxy-2-Oxo-2,3- Dihydropyrido[2,3-B]Pyrazine-4(1H)-Carboxamide (Tak-915), A Highly Potent, Selective, and Brain-Penetrating Phosphodiesterase 2A Inhibitor For the Treatment of Cognitive Disorders within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1003

b:42.6
occ:1.00
 F3 A:9GJ1003 0.0 42.6 1.0
C19 A:9GJ1003 1.3 42.6 1.0
F2 A:9GJ1003 2.2 45.8 1.0
O4 A:9GJ1003 2.2 43.0 1.0
F4 A:9GJ1003 2.2 43.8 1.0
C8 A:9GJ1003 2.8 38.4 1.0
C2 A:9GJ1003 3.1 37.5 1.0
CG2 A:THR805 3.3 33.5 1.0
CB A:THR805 3.4 34.5 1.0
CA A:THR805 3.8 33.9 1.0
C10 A:9GJ1003 3.9 38.6 1.0
O A:THR768 4.2 36.2 1.0
C1 A:9GJ1003 4.3 38.7 1.0
OD2 A:ASP808 4.3 32.4 1.0
O A:THR805 4.3 35.8 1.0
F1 A:9GJ1003 4.3 39.9 1.0
CB A:ASP808 4.3 32.7 1.0
CG A:LEU809 4.4 34.3 1.0
CD2 A:LEU809 4.5 33.4 1.0
C A:THR805 4.6 35.1 1.0
CD1 A:LEU809 4.7 37.8 1.0
C A:THR768 4.7 31.0 1.0
CA A:THR768 4.7 30.6 1.0
CG A:ASP808 4.8 31.4 1.0
OG1 A:THR805 4.8 36.2 1.0
CD1 A:ILE870 4.8 36.8 1.0
O A:ALA767 4.8 34.1 1.0
C3 A:9GJ1003 4.9 39.0 1.0

Fluorine binding site 4 out of 12 in 5vp0

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Fluorine binding site 4 out of 12 in the Discovery of Clinical Candidate N-{(1S)-1-[3-Fluoro-4- (Trifluoromethoxy)Phenyl]-2-Methoxyethyl}-7-Methoxy-2-Oxo-2,3- Dihydropyrido[2,3-B]Pyrazine-4(1H)-Carboxamide (Tak-915), A Highly Potent, Selective, and Brain-Penetrating Phosphodiesterase 2A Inhibitor For the Treatment of Cognitive Disorders


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Discovery of Clinical Candidate N-{(1S)-1-[3-Fluoro-4- (Trifluoromethoxy)Phenyl]-2-Methoxyethyl}-7-Methoxy-2-Oxo-2,3- Dihydropyrido[2,3-B]Pyrazine-4(1H)-Carboxamide (Tak-915), A Highly Potent, Selective, and Brain-Penetrating Phosphodiesterase 2A Inhibitor For the Treatment of Cognitive Disorders within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1003

b:43.8
occ:1.00
 F4 A:9GJ1003 0.0 43.8 1.0
C19 A:9GJ1003 1.4 42.6 1.0
F2 A:9GJ1003 2.2 45.8 1.0
O4 A:9GJ1003 2.2 43.0 1.0
F3 A:9GJ1003 2.2 42.6 1.0
CB A:HIS773 3.3 35.3 1.0
C8 A:9GJ1003 3.5 38.4 1.0
CG2 A:THR805 3.5 33.5 1.0
CG A:HIS773 3.6 38.7 1.0
CA A:LEU770 3.8 34.6 1.0
CD1 A:LEU770 3.9 35.2 1.0
CD2 A:HIS773 4.0 40.0 1.0
F1 A:9GJ1003 4.0 39.9 1.0
CB A:THR805 4.1 34.5 1.0
C10 A:9GJ1003 4.2 38.6 1.0
N A:LEU770 4.3 33.7 1.0
ND1 A:HIS773 4.3 40.5 1.0
CB A:LEU770 4.4 33.9 1.0
C2 A:9GJ1003 4.4 37.5 1.0
CD1 A:ILE870 4.4 36.8 1.0
O A:ASP769 4.5 34.5 1.0
C A:ASP769 4.6 34.1 1.0
O A:ALA767 4.6 34.1 1.0
CA A:HIS773 4.7 35.9 1.0
O A:THR768 4.7 36.2 1.0
O A:LEU770 4.7 37.8 1.0
CG A:LEU770 4.7 35.7 1.0
C A:LEU770 4.8 36.6 1.0
NE2 A:HIS773 4.8 42.7 1.0

Fluorine binding site 5 out of 12 in 5vp0

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Fluorine binding site 5 out of 12 in the Discovery of Clinical Candidate N-{(1S)-1-[3-Fluoro-4- (Trifluoromethoxy)Phenyl]-2-Methoxyethyl}-7-Methoxy-2-Oxo-2,3- Dihydropyrido[2,3-B]Pyrazine-4(1H)-Carboxamide (Tak-915), A Highly Potent, Selective, and Brain-Penetrating Phosphodiesterase 2A Inhibitor For the Treatment of Cognitive Disorders


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Discovery of Clinical Candidate N-{(1S)-1-[3-Fluoro-4- (Trifluoromethoxy)Phenyl]-2-Methoxyethyl}-7-Methoxy-2-Oxo-2,3- Dihydropyrido[2,3-B]Pyrazine-4(1H)-Carboxamide (Tak-915), A Highly Potent, Selective, and Brain-Penetrating Phosphodiesterase 2A Inhibitor For the Treatment of Cognitive Disorders within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1003

b:45.2
occ:1.00
 F1 B:9GJ1003 0.0 45.2 1.0
C10 B:9GJ1003 1.3 40.6 1.0
C3 B:9GJ1003 2.3 38.2 1.0
C8 B:9GJ1003 2.4 40.9 1.0
F4 B:9GJ1003 2.8 47.7 1.0
O4 B:9GJ1003 2.8 43.3 1.0
C19 B:9GJ1003 3.3 45.5 1.0
CD1 B:LEU770 3.6 43.6 1.0
CD2 B:LEU770 3.6 44.0 1.0
CG2 B:ILE866 3.6 41.1 1.0
C6 B:9GJ1003 3.6 37.8 1.0
C2 B:9GJ1003 3.6 38.9 1.0
CB B:LEU770 3.7 40.4 1.0
CG B:LEU770 3.8 43.5 1.0
C1 B:9GJ1003 4.1 37.4 1.0
F3 B:9GJ1003 4.2 44.3 1.0
F2 B:9GJ1003 4.3 49.7 1.0
CD1 B:ILE866 4.3 46.0 1.0
CE1 B:PHE862 4.4 36.3 1.0
CA B:LEU770 4.6 39.4 1.0
CB B:ILE866 4.7 42.1 1.0
CG1 B:ILE866 4.7 44.6 1.0
CD2 B:LEU809 4.8 28.5 1.0
C18 B:9GJ1003 4.9 37.1 1.0
CD1 B:PHE862 5.0 36.6 1.0
N4 B:9GJ1003 5.0 36.6 1.0

Fluorine binding site 6 out of 12 in 5vp0

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Fluorine binding site 6 out of 12 in the Discovery of Clinical Candidate N-{(1S)-1-[3-Fluoro-4- (Trifluoromethoxy)Phenyl]-2-Methoxyethyl}-7-Methoxy-2-Oxo-2,3- Dihydropyrido[2,3-B]Pyrazine-4(1H)-Carboxamide (Tak-915), A Highly Potent, Selective, and Brain-Penetrating Phosphodiesterase 2A Inhibitor For the Treatment of Cognitive Disorders


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Discovery of Clinical Candidate N-{(1S)-1-[3-Fluoro-4- (Trifluoromethoxy)Phenyl]-2-Methoxyethyl}-7-Methoxy-2-Oxo-2,3- Dihydropyrido[2,3-B]Pyrazine-4(1H)-Carboxamide (Tak-915), A Highly Potent, Selective, and Brain-Penetrating Phosphodiesterase 2A Inhibitor For the Treatment of Cognitive Disorders within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1003

b:49.7
occ:1.00
 F2 B:9GJ1003 0.0 49.7 1.0
C19 B:9GJ1003 1.4 45.5 1.0
F3 B:9GJ1003 2.2 44.3 1.0
F4 B:9GJ1003 2.3 47.7 1.0
O4 B:9GJ1003 2.3 43.3 1.0
C8 B:9GJ1003 2.8 40.9 1.0
C2 B:9GJ1003 3.1 38.9 1.0
CG2 B:THR805 3.3 35.3 1.0
CB B:THR805 3.4 34.7 1.0
C10 B:9GJ1003 3.8 40.6 1.0
CA B:THR805 3.9 33.6 1.0
C1 B:9GJ1003 4.3 37.4 1.0
CG B:LEU809 4.3 29.7 1.0
O B:THR805 4.3 29.8 1.0
F1 B:9GJ1003 4.3 45.2 1.0
O B:THR768 4.3 37.6 1.0
CD2 B:LEU809 4.4 28.5 1.0
CD1 B:LEU809 4.4 31.1 1.0
OD2 B:ASP808 4.5 36.5 1.0
CB B:ASP808 4.5 30.6 1.0
C B:THR805 4.6 31.2 1.0
CD1 B:ILE870 4.6 39.3 1.0
OG1 B:THR805 4.7 38.7 1.0
C B:THR768 4.8 35.9 1.0
C3 B:9GJ1003 4.8 38.2 1.0
CA B:THR768 4.8 34.7 1.0
O B:ALA767 4.9 37.5 1.0
CG B:ASP808 4.9 31.0 1.0

Fluorine binding site 7 out of 12 in 5vp0

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Fluorine binding site 7 out of 12 in the Discovery of Clinical Candidate N-{(1S)-1-[3-Fluoro-4- (Trifluoromethoxy)Phenyl]-2-Methoxyethyl}-7-Methoxy-2-Oxo-2,3- Dihydropyrido[2,3-B]Pyrazine-4(1H)-Carboxamide (Tak-915), A Highly Potent, Selective, and Brain-Penetrating Phosphodiesterase 2A Inhibitor For the Treatment of Cognitive Disorders


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Discovery of Clinical Candidate N-{(1S)-1-[3-Fluoro-4- (Trifluoromethoxy)Phenyl]-2-Methoxyethyl}-7-Methoxy-2-Oxo-2,3- Dihydropyrido[2,3-B]Pyrazine-4(1H)-Carboxamide (Tak-915), A Highly Potent, Selective, and Brain-Penetrating Phosphodiesterase 2A Inhibitor For the Treatment of Cognitive Disorders within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1003

b:44.3
occ:1.00
 F3 B:9GJ1003 0.0 44.3 1.0
C19 B:9GJ1003 1.4 45.5 1.0
F4 B:9GJ1003 2.2 47.7 1.0
F2 B:9GJ1003 2.2 49.7 1.0
O4 B:9GJ1003 2.3 43.3 1.0
CB B:HIS773 3.2 38.2 1.0
CG2 B:THR805 3.4 35.3 1.0
C8 B:9GJ1003 3.5 40.9 1.0
CG B:HIS773 3.6 39.9 1.0
CA B:LEU770 3.8 39.4 1.0
CD1 B:LEU770 4.0 43.6 1.0
CD2 B:HIS773 4.0 40.2 1.0
CB B:THR805 4.1 34.7 1.0
F1 B:9GJ1003 4.2 45.2 1.0
N B:LEU770 4.2 39.0 1.0
C10 B:9GJ1003 4.3 40.6 1.0
ND1 B:HIS773 4.3 39.8 1.0
O B:ASP769 4.4 40.5 1.0
C2 B:9GJ1003 4.4 38.9 1.0
CB B:LEU770 4.4 40.4 1.0
O B:ALA767 4.4 37.5 1.0
CD1 B:ILE870 4.5 39.3 1.0
C B:ASP769 4.5 39.2 1.0
O B:THR768 4.6 37.6 1.0
CA B:HIS773 4.7 39.4 1.0
O B:LEU770 4.7 41.0 1.0
C B:LEU770 4.7 40.7 1.0
CG B:LEU770 4.8 43.5 1.0
C B:THR768 4.9 35.9 1.0
NE2 B:HIS773 4.9 41.8 1.0
N B:HIS773 5.0 38.9 1.0

Fluorine binding site 8 out of 12 in 5vp0

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Fluorine binding site 8 out of 12 in the Discovery of Clinical Candidate N-{(1S)-1-[3-Fluoro-4- (Trifluoromethoxy)Phenyl]-2-Methoxyethyl}-7-Methoxy-2-Oxo-2,3- Dihydropyrido[2,3-B]Pyrazine-4(1H)-Carboxamide (Tak-915), A Highly Potent, Selective, and Brain-Penetrating Phosphodiesterase 2A Inhibitor For the Treatment of Cognitive Disorders


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of Discovery of Clinical Candidate N-{(1S)-1-[3-Fluoro-4- (Trifluoromethoxy)Phenyl]-2-Methoxyethyl}-7-Methoxy-2-Oxo-2,3- Dihydropyrido[2,3-B]Pyrazine-4(1H)-Carboxamide (Tak-915), A Highly Potent, Selective, and Brain-Penetrating Phosphodiesterase 2A Inhibitor For the Treatment of Cognitive Disorders within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1003

b:47.7
occ:1.00
 F4 B:9GJ1003 0.0 47.7 1.0
C19 B:9GJ1003 1.4 45.5 1.0
F3 B:9GJ1003 2.2 44.3 1.0
F2 B:9GJ1003 2.3 49.7 1.0
O4 B:9GJ1003 2.3 43.3 1.0
F1 B:9GJ1003 2.8 45.2 1.0
C8 B:9GJ1003 2.8 40.9 1.0
C10 B:9GJ1003 3.0 40.6 1.0
CG2 B:ILE866 3.5 41.1 1.0
CD1 B:LEU809 3.8 31.1 1.0
CD1 B:ILE870 3.8 39.3 1.0
C2 B:9GJ1003 3.9 38.9 1.0
CD1 B:LEU770 3.9 43.6 1.0
C3 B:9GJ1003 4.2 38.2 1.0
CG B:LEU809 4.3 29.7 1.0
CD2 B:LEU809 4.3 28.5 1.0
CD2 B:HIS773 4.7 40.2 1.0
CB B:LEU770 4.7 40.4 1.0
CB B:THR805 4.7 34.7 1.0
CG2 B:THR805 4.7 35.3 1.0
CA B:LEU770 4.8 39.4 1.0
C1 B:9GJ1003 4.8 37.4 1.0
CG B:HIS773 4.8 39.9 1.0
CG B:LEU770 4.8 43.5 1.0
C6 B:9GJ1003 4.9 37.8 1.0
CB B:ILE866 5.0 42.1 1.0
CB B:HIS773 5.0 38.2 1.0

Fluorine binding site 9 out of 12 in 5vp0

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Fluorine binding site 9 out of 12 in the Discovery of Clinical Candidate N-{(1S)-1-[3-Fluoro-4- (Trifluoromethoxy)Phenyl]-2-Methoxyethyl}-7-Methoxy-2-Oxo-2,3- Dihydropyrido[2,3-B]Pyrazine-4(1H)-Carboxamide (Tak-915), A Highly Potent, Selective, and Brain-Penetrating Phosphodiesterase 2A Inhibitor For the Treatment of Cognitive Disorders


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 9 of Discovery of Clinical Candidate N-{(1S)-1-[3-Fluoro-4- (Trifluoromethoxy)Phenyl]-2-Methoxyethyl}-7-Methoxy-2-Oxo-2,3- Dihydropyrido[2,3-B]Pyrazine-4(1H)-Carboxamide (Tak-915), A Highly Potent, Selective, and Brain-Penetrating Phosphodiesterase 2A Inhibitor For the Treatment of Cognitive Disorders within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F1003

b:44.6
occ:1.00
 F1 C:9GJ1003 0.0 44.6 1.0
C10 C:9GJ1003 1.3 42.6 1.0
C8 C:9GJ1003 2.3 43.0 1.0
C3 C:9GJ1003 2.4 40.0 1.0
O4 C:9GJ1003 2.7 47.9 1.0
F2 C:9GJ1003 2.7 53.2 1.0
C19 C:9GJ1003 3.2 49.9 1.0
CD1 C:LEU770 3.5 44.2 1.0
CG2 C:ILE866 3.5 41.5 1.0
C2 C:9GJ1003 3.6 40.4 1.0
CD2 C:LEU770 3.6 45.4 1.0
C6 C:9GJ1003 3.6 38.7 1.0
CB C:LEU770 3.7 42.6 1.0
CG C:LEU770 3.8 44.7 1.0
F4 C:9GJ1003 4.0 51.3 1.0
C1 C:9GJ1003 4.1 38.5 1.0
F3 C:9GJ1003 4.3 48.6 1.0
CD1 C:ILE866 4.4 45.1 1.0
CE1 C:PHE862 4.4 40.5 1.0
CA C:LEU770 4.6 41.9 1.0
CB C:ILE866 4.7 43.1 1.0
CD2 C:LEU809 4.7 35.2 1.0
CG1 C:ILE866 4.7 44.3 1.0
C18 C:9GJ1003 4.9 35.9 1.0
CD1 C:PHE862 5.0 41.2 1.0

Fluorine binding site 10 out of 12 in 5vp0

Go back to Fluorine Binding Sites List in 5vp0
Fluorine binding site 10 out of 12 in the Discovery of Clinical Candidate N-{(1S)-1-[3-Fluoro-4- (Trifluoromethoxy)Phenyl]-2-Methoxyethyl}-7-Methoxy-2-Oxo-2,3- Dihydropyrido[2,3-B]Pyrazine-4(1H)-Carboxamide (Tak-915), A Highly Potent, Selective, and Brain-Penetrating Phosphodiesterase 2A Inhibitor For the Treatment of Cognitive Disorders


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 10 of Discovery of Clinical Candidate N-{(1S)-1-[3-Fluoro-4- (Trifluoromethoxy)Phenyl]-2-Methoxyethyl}-7-Methoxy-2-Oxo-2,3- Dihydropyrido[2,3-B]Pyrazine-4(1H)-Carboxamide (Tak-915), A Highly Potent, Selective, and Brain-Penetrating Phosphodiesterase 2A Inhibitor For the Treatment of Cognitive Disorders within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F1003

b:53.2
occ:1.00
 F2 C:9GJ1003 0.0 53.2 1.0
C19 C:9GJ1003 1.4 49.9 1.0
F4 C:9GJ1003 2.2 51.3 1.0
F3 C:9GJ1003 2.2 48.6 1.0
O4 C:9GJ1003 2.3 47.9 1.0
F1 C:9GJ1003 2.7 44.6 1.0
C8 C:9GJ1003 2.8 43.0 1.0
C10 C:9GJ1003 3.0 42.6 1.0
CG2 C:ILE866 3.5 41.5 1.0
CD1 C:LEU809 3.6 37.9 1.0
CD1 C:ILE870 3.7 36.8 1.0
C2 C:9GJ1003 3.8 40.4 1.0
CD1 C:LEU770 4.0 44.2 1.0
CG C:LEU809 4.1 35.6 1.0
CD2 C:LEU809 4.1 35.2 1.0
C3 C:9GJ1003 4.1 40.0 1.0
CB C:THR805 4.6 33.2 1.0
CG2 C:THR805 4.7 33.6 1.0
C1 C:9GJ1003 4.8 38.5 1.0
CD2 C:HIS773 4.8 49.8 1.0
CB C:LEU770 4.9 42.6 1.0
CG C:HIS773 4.9 47.3 1.0
C6 C:9GJ1003 4.9 38.7 1.0
CA C:LEU770 5.0 41.9 1.0

Reference:

S.Mikami, S.Nakamura, T.Ashizawa, I.Nomura, M.Kawasaki, S.Sasaki, H.Oki, H.Kokubo, I.D.Hoffman, H.Zou, N.Uchiyama, K.Nakashima, N.Kamiguchi, H.Imada, N.Suzuki, H.Iwashita, T.Taniguchi. Discovery of Clinical Candidate N-((1S)-1-(3-Fluoro-4-(Trifluoromethoxy)Phenyl) -2-Methoxyethyl)-7-Methoxy-2-Oxo-2,3-Dihydropyrido[2, 3-B]Pyrazine-4(1H)-Carboxamide (Tak-915): A Highly Potent, Selective, and Brain-Penetrating Phosphodiesterase 2A Inhibitor For the Treatment of Cognitive Disorders. J. Med. Chem. V. 60 7677 2017.
ISSN: ISSN 1520-4804
PubMed: 28796496
DOI: 10.1021/ACS.JMEDCHEM.7B00807
Page generated: Thu Aug 1 16:10:44 2024

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