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Fluorine in PDB 5vp1: 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: 5vp1 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 / 1.86
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 165.129, 72.712, 90.061, 90.00, 109.15, 90.00
R / Rfree (%) 22.5 / 24.3

Other elements in 5vp1:

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) 4 atoms
Zinc (Zn) 3 atoms

Fluorine 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 5vp1). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 9 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: 5vp1:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9;

Fluorine binding site 1 out of 9 in 5vp1

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Fluorine binding site 1 out of 9 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:F1004

b:31.0
occ:1.00
 F28 A:9GA1004 0.0 31.0 1.0
C27 A:9GA1004 1.4 29.6 1.0
F30 A:9GA1004 2.2 30.3 1.0
F29 A:9GA1004 2.3 31.1 1.0
O26 A:9GA1004 2.3 28.3 1.0
C25 A:9GA1004 2.9 25.9 1.0
C24 A:9GA1004 3.0 25.5 1.0
CG2 A:ILE866 3.3 26.9 1.0
CD1 A:ILE870 3.4 26.1 1.0
CD1 A:LEU770 3.6 24.5 1.0
CD1 A:LEU809 3.6 22.2 1.0
C31 A:9GA1004 4.1 24.2 1.0
CD2 A:HIS773 4.2 24.9 1.0
C23 A:9GA1004 4.2 24.3 1.0
CG A:LEU809 4.3 21.7 1.0
CG A:HIS773 4.5 24.2 1.0
CD2 A:LEU809 4.6 21.4 1.0
CB A:THR805 4.7 21.9 1.0
CG A:LEU770 4.7 24.9 1.0
CB A:LEU770 4.8 23.4 1.0
CB A:HIS773 4.8 23.6 1.0
NE2 A:HIS773 4.8 25.9 1.0
CB A:ILE866 4.8 28.2 1.0
CA A:LEU770 4.8 22.9 1.0
CG2 A:THR805 4.8 22.2 1.0
CG1 A:ILE870 4.9 26.5 1.0

Fluorine binding site 2 out of 9 in 5vp1

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Fluorine binding site 2 out of 9 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:F1004

b:31.1
occ:1.00
 F29 A:9GA1004 0.0 31.1 1.0
C27 A:9GA1004 1.4 29.6 1.0
O26 A:9GA1004 2.3 28.3 1.0
F28 A:9GA1004 2.3 31.0 1.0
F30 A:9GA1004 2.3 30.3 1.0
CB A:HIS773 3.1 23.6 1.0
CG2 A:THR805 3.1 22.2 1.0
CG A:HIS773 3.3 24.2 1.0
C25 A:9GA1004 3.5 25.9 1.0
CB A:THR805 3.6 21.9 1.0
CD2 A:HIS773 3.7 24.9 1.0
ND1 A:HIS773 4.0 25.0 1.0
CA A:LEU770 4.1 22.9 1.0
CD1 A:LEU770 4.1 24.5 1.0
CD1 A:ILE870 4.2 26.1 1.0
C24 A:9GA1004 4.3 25.5 1.0
C31 A:9GA1004 4.4 24.2 1.0
O A:ALA767 4.4 23.3 1.0
OG1 A:THR805 4.5 22.5 1.0
CA A:HIS773 4.5 23.7 1.0
NE2 A:HIS773 4.5 25.9 1.0
O A:ASP769 4.5 22.3 1.0
N A:LEU770 4.6 22.5 1.0
CE1 A:HIS773 4.7 25.6 1.0
CB A:LEU770 4.7 23.4 1.0
CA A:THR805 4.8 21.8 1.0
C A:ASP769 4.8 22.3 1.0
O A:LEU770 4.8 23.5 1.0
O A:HOH1134 4.9 22.0 1.0
C A:LEU770 5.0 23.1 1.0
N A:HIS773 5.0 23.2 1.0
O A:THR768 5.0 21.9 1.0
O A:HOH1182 5.0 22.4 1.0

Fluorine binding site 3 out of 9 in 5vp1

Go back to Fluorine Binding Sites List in 5vp1
Fluorine binding site 3 out of 9 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:F1004

b:30.3
occ:1.00
 F30 A:9GA1004 0.0 30.3 1.0
C27 A:9GA1004 1.4 29.6 1.0
F28 A:9GA1004 2.2 31.0 1.0
O26 A:9GA1004 2.3 28.3 1.0
F29 A:9GA1004 2.3 31.1 1.0
C25 A:9GA1004 2.8 25.9 1.0
C31 A:9GA1004 3.2 24.2 1.0
CB A:THR805 3.2 21.9 1.0
CG2 A:THR805 3.4 22.2 1.0
C24 A:9GA1004 3.7 25.5 1.0
CA A:THR805 3.7 21.8 1.0
CG A:LEU809 3.7 21.7 1.0
CD1 A:LEU809 3.8 22.2 1.0
O A:THR805 3.9 23.2 1.0
CD1 A:ILE870 4.1 26.1 1.0
CD2 A:LEU809 4.1 21.4 1.0
C A:THR805 4.2 22.4 1.0
C32 A:9GA1004 4.3 23.6 1.0
OG1 A:THR805 4.4 22.5 1.0
CB A:ASP808 4.5 20.3 1.0
C23 A:9GA1004 4.7 24.3 1.0
OD2 A:ASP808 4.8 20.8 1.0
C22 A:9GA1004 4.9 23.2 1.0
O A:THR768 5.0 21.9 1.0

Fluorine binding site 4 out of 9 in 5vp1

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Fluorine binding site 4 out of 9 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
B:F1003

b:31.2
occ:1.00
 F28 B:9GA1003 0.0 31.2 1.0
C27 B:9GA1003 1.4 29.5 1.0
F29 B:9GA1003 2.2 31.1 1.0
F30 B:9GA1003 2.3 30.1 1.0
O26 B:9GA1003 2.3 28.5 1.0
C25 B:9GA1003 2.9 26.2 1.0
C24 B:9GA1003 3.1 26.4 1.0
CG2 B:ILE866 3.2 29.9 1.0
CD1 B:ILE870 3.4 29.0 1.0
CD1 B:LEU770 3.6 28.2 1.0
CD1 B:LEU809 3.6 24.9 1.0
CG2 B:THR805 3.9 31.1 1.0
C31 B:9GA1003 4.0 25.3 1.0
CD2 B:HIS773 4.2 28.5 1.0
C23 B:9GA1003 4.3 25.1 1.0
CG B:LEU809 4.4 24.2 1.0
CG B:HIS773 4.5 28.1 1.0
CD2 B:LEU809 4.6 23.7 1.0
CB B:ILE866 4.7 30.4 1.0
CG B:LEU770 4.7 28.4 1.0
NE2 B:HIS773 4.8 28.8 1.0
CB B:HIS773 4.8 28.1 1.0
CB B:LEU770 4.8 27.3 1.0
CG1 B:ILE870 4.8 29.5 1.0
CA B:LEU770 4.8 27.1 1.0
C32 B:9GA1003 5.0 23.7 1.0

Fluorine binding site 5 out of 9 in 5vp1

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Fluorine binding site 5 out of 9 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:31.1
occ:1.00
 F29 B:9GA1003 0.0 31.1 1.0
C27 B:9GA1003 1.4 29.5 1.0
O26 B:9GA1003 2.2 28.5 1.0
F28 B:9GA1003 2.2 31.2 1.0
F30 B:9GA1003 2.3 30.1 1.0
CB B:HIS773 3.0 28.1 1.0
CG B:HIS773 3.3 28.1 1.0
CG2 B:THR805 3.3 31.1 1.0
OG1 B:THR805 3.4 30.7 1.0
C25 B:9GA1003 3.5 26.2 1.0
CD2 B:HIS773 3.7 28.5 1.0
CA B:LEU770 4.0 27.1 1.0
CB B:THR805 4.0 28.8 1.0
ND1 B:HIS773 4.0 28.3 1.0
CD1 B:LEU770 4.0 28.2 1.0
CD1 B:ILE870 4.2 29.0 1.0
C24 B:9GA1003 4.3 26.4 1.0
C31 B:9GA1003 4.3 25.3 1.0
O B:ALA767 4.5 24.9 1.0
O B:ASP769 4.5 27.0 1.0
N B:LEU770 4.5 26.7 1.0
NE2 B:HIS773 4.5 28.8 1.0
CA B:HIS773 4.5 29.0 1.0
CB B:LEU770 4.7 27.3 1.0
CE1 B:HIS773 4.7 28.9 1.0
C B:ASP769 4.7 26.5 1.0
O B:LEU770 4.8 28.5 1.0
C B:LEU770 4.9 27.8 1.0
O B:HOH1144 4.9 23.3 1.0
CA B:THR805 4.9 26.4 1.0
O B:THR768 4.9 24.6 1.0
N B:HIS773 5.0 28.4 1.0
CG B:LEU770 5.0 28.4 1.0

Fluorine binding site 6 out of 9 in 5vp1

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Fluorine binding site 6 out of 9 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:30.1
occ:1.00
 F30 B:9GA1003 0.0 30.1 1.0
C27 B:9GA1003 1.4 29.5 1.0
O26 B:9GA1003 2.2 28.5 1.0
F28 B:9GA1003 2.3 31.2 1.0
F29 B:9GA1003 2.3 31.1 1.0
C25 B:9GA1003 2.7 26.2 1.0
CG2 B:THR805 2.9 31.1 1.0
C31 B:9GA1003 3.1 25.3 1.0
OG1 B:THR805 3.6 30.7 1.0
CB B:THR805 3.6 28.8 1.0
C24 B:9GA1003 3.7 26.4 1.0
CD1 B:LEU809 3.8 24.9 1.0
CG B:LEU809 3.8 24.2 1.0
CA B:THR805 3.8 26.4 1.0
O B:THR805 3.9 25.3 1.0
CD1 B:ILE870 4.1 29.0 1.0
CD2 B:LEU809 4.2 23.7 1.0
C32 B:9GA1003 4.2 23.7 1.0
C B:THR805 4.3 25.6 1.0
CB B:ASP808 4.5 22.0 1.0
C23 B:9GA1003 4.7 25.1 1.0
OD2 B:ASP808 4.7 22.6 1.0
O B:THR768 4.9 24.6 1.0
C22 B:9GA1003 4.9 24.4 1.0

Fluorine binding site 7 out of 9 in 5vp1

Go back to Fluorine Binding Sites List in 5vp1
Fluorine binding site 7 out of 9 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
C:F1003

b:31.6
occ:1.00
 F28 C:9GA1003 0.0 31.6 1.0
C27 C:9GA1003 1.4 30.6 1.0
F30 C:9GA1003 2.3 31.7 1.0
F29 C:9GA1003 2.3 30.1 1.0
O26 C:9GA1003 2.3 29.7 1.0
C25 C:9GA1003 2.9 27.2 1.0
C24 C:9GA1003 3.1 27.3 1.0
CG2 C:ILE866 3.2 29.9 1.0
CD1 C:ILE870 3.4 27.1 1.0
CD1 C:LEU809 3.6 23.1 1.0
CD1 C:LEU770 3.6 29.5 1.0
C31 C:9GA1003 4.0 25.6 1.0
CD2 C:HIS773 4.2 31.6 1.0
C23 C:9GA1003 4.3 26.7 1.0
CG C:LEU809 4.4 22.1 1.0
CG C:HIS773 4.5 30.4 1.0
CD2 C:LEU809 4.6 22.3 1.0
CB C:ILE866 4.7 30.8 1.0
CB C:THR805 4.7 22.4 1.0
CG C:LEU770 4.8 29.5 1.0
NE2 C:HIS773 4.8 32.4 1.0
CB C:HIS773 4.8 29.4 1.0
CB C:LEU770 4.8 28.2 1.0
CG1 C:ILE870 4.8 27.3 1.0
CA C:LEU770 4.9 27.7 1.0
CG2 C:THR805 4.9 22.3 1.0
O C:ILE866 5.0 29.7 1.0
C32 C:9GA1003 5.0 24.9 1.0

Fluorine binding site 8 out of 9 in 5vp1

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Fluorine binding site 8 out of 9 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
C:F1003

b:30.1
occ:1.00
 F29 C:9GA1003 0.0 30.1 1.0
C27 C:9GA1003 1.4 30.6 1.0
O26 C:9GA1003 2.3 29.7 1.0
F28 C:9GA1003 2.3 31.6 1.0
F30 C:9GA1003 2.3 31.7 1.0
CB C:HIS773 3.0 29.4 1.0
CG2 C:THR805 3.2 22.3 1.0
CG C:HIS773 3.3 30.4 1.0
C25 C:9GA1003 3.5 27.2 1.0
CD2 C:HIS773 3.7 31.6 1.0
CB C:THR805 3.7 22.4 1.0
ND1 C:HIS773 4.0 30.6 1.0
CA C:LEU770 4.0 27.7 1.0
CD1 C:LEU770 4.1 29.5 1.0
CD1 C:ILE870 4.2 27.1 1.0
C31 C:9GA1003 4.3 25.6 1.0
C24 C:9GA1003 4.4 27.3 1.0
O C:ALA767 4.4 24.6 1.0
O C:ASP769 4.5 26.4 1.0
N C:LEU770 4.5 26.9 1.0
CA C:HIS773 4.5 29.7 1.0
NE2 C:HIS773 4.5 32.4 1.0
OG1 C:THR805 4.5 22.9 1.0
CE1 C:HIS773 4.7 31.6 1.0
CB C:LEU770 4.7 28.2 1.0
C C:ASP769 4.7 26.8 1.0
O C:LEU770 4.8 29.2 1.0
CA C:THR805 4.9 21.8 1.0
O C:HOH1137 4.9 28.2 1.0
C C:LEU770 4.9 28.7 1.0
N C:HIS773 4.9 29.2 1.0
O C:THR768 4.9 24.6 1.0
O C:HOH1131 5.0 26.4 1.0

Fluorine binding site 9 out of 9 in 5vp1

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Fluorine binding site 9 out of 9 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:31.7
occ:1.00
 F30 C:9GA1003 0.0 31.7 1.0
C27 C:9GA1003 1.4 30.6 1.0
F28 C:9GA1003 2.3 31.6 1.0
O26 C:9GA1003 2.3 29.7 1.0
F29 C:9GA1003 2.3 30.1 1.0
C25 C:9GA1003 2.8 27.2 1.0
C31 C:9GA1003 3.1 25.6 1.0
CB C:THR805 3.2 22.4 1.0
CG2 C:THR805 3.4 22.3 1.0
CD1 C:LEU809 3.7 23.1 1.0
CA C:THR805 3.8 21.8 1.0
C24 C:9GA1003 3.8 27.3 1.0
CG C:LEU809 3.8 22.1 1.0
O C:THR805 3.9 22.5 1.0
CD1 C:ILE870 4.0 27.1 1.0
CD2 C:LEU809 4.2 22.3 1.0
C32 C:9GA1003 4.2 24.9 1.0
C C:THR805 4.3 22.2 1.0
OG1 C:THR805 4.4 22.9 1.0
CB C:ASP808 4.6 21.8 1.0
C23 C:9GA1003 4.7 26.7 1.0
OD2 C:ASP808 4.8 24.6 1.0
O C:THR768 4.9 24.6 1.0
C22 C:9GA1003 4.9 25.5 1.0

Reference:

S.Mikami, M.Kawasaki, S.Ikeda, N.Negoro, S.Nakamura, I.Nomura, T.Ashizawa, H.Kokubo, I.D.Hoffman, H.Zou, H.Oki, N.Uchiyama, Y.Hiura, M.Miyamoto, Y.Itou, M.Nakashima, H.Iwashita, T.Taniguchi. Discovery of A Novel Series of Pyrazolo[1,5-A]Pyrimidine-Based Phosphodiesterase 2A Inhibitors Structurally Different From 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), For the Treatment of Cognitive Disorders. Chem. Pharm. Bull. V. 65 1058 2017.
ISSN: ISSN 1347-5223
PubMed: 29093293
DOI: 10.1248/CPB.C17-00564
Page generated: Thu Aug 1 16:11:11 2024

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