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
Functional Information from GO Data
Chain | GOid | namespace | contents |
A | 0004114 | molecular_function | 3',5'-cyclic-nucleotide phosphodiesterase activity |
A | 0007165 | biological_process | signal transduction |
A | 0008081 | molecular_function | phosphoric diester hydrolase activity |
B | 0004114 | molecular_function | 3',5'-cyclic-nucleotide phosphodiesterase activity |
B | 0007165 | biological_process | signal transduction |
B | 0008081 | molecular_function | phosphoric diester hydrolase activity |
C | 0004114 | molecular_function | 3',5'-cyclic-nucleotide phosphodiesterase activity |
C | 0007165 | biological_process | signal transduction |
C | 0008081 | molecular_function | phosphoric diester hydrolase activity |
Functional Information from PDB Data
site_id | AC1 |
Number of Residues | 6 |
Details | binding site for residue ZN A 1001 |
Chain | Residue |
A | HIS660 |
A | HIS696 |
A | ASP697 |
A | ASP808 |
A | HOH1110 |
A | HOH1116 |
site_id | AC2 |
Number of Residues | 6 |
Details | binding site for residue MG A 1002 |
Chain | Residue |
A | HOH1110 |
A | HOH1143 |
A | HOH1173 |
A | ASP697 |
A | HOH1103 |
A | HOH1108 |
site_id | AC3 |
Number of Residues | 5 |
Details | binding site for residue MG A 1003 |
Chain | Residue |
A | GLU785 |
A | HOH1135 |
A | HOH1137 |
A | HOH1180 |
A | HOH1191 |
site_id | AC4 |
Number of Residues | 19 |
Details | binding site for residue 9GA A 1004 |
Chain | Residue |
A | THR768 |
A | LEU770 |
A | HIS773 |
A | THR805 |
A | ASP808 |
A | LEU809 |
A | GLN812 |
A | ILE826 |
A | TYR827 |
A | MET847 |
A | LEU858 |
A | GLN859 |
A | PHE862 |
A | ILE866 |
A | ILE870 |
A | HOH1114 |
A | HOH1118 |
A | HOH1122 |
A | HOH1136 |
site_id | AC5 |
Number of Residues | 6 |
Details | binding site for residue ZN B 1001 |
Chain | Residue |
B | HIS660 |
B | HIS696 |
B | ASP697 |
B | ASP808 |
B | HOH1111 |
B | HOH1152 |
site_id | AC6 |
Number of Residues | 6 |
Details | binding site for residue MG B 1002 |
Chain | Residue |
B | ASP697 |
B | HOH1102 |
B | HOH1111 |
B | HOH1120 |
B | HOH1124 |
B | HOH1163 |
site_id | AC7 |
Number of Residues | 18 |
Details | binding site for residue 9GA B 1003 |
Chain | Residue |
B | THR768 |
B | LEU770 |
B | HIS773 |
B | THR805 |
B | ASP808 |
B | LEU809 |
B | GLN812 |
B | TYR827 |
B | MET847 |
B | LEU858 |
B | GLN859 |
B | PHE862 |
B | ILE866 |
B | ILE870 |
B | HOH1113 |
B | HOH1126 |
B | HOH1134 |
B | HOH1155 |
site_id | AC8 |
Number of Residues | 6 |
Details | binding site for residue ZN C 1001 |
Chain | Residue |
C | HIS660 |
C | HIS696 |
C | ASP697 |
C | ASP808 |
C | HOH1103 |
C | HOH1144 |
site_id | AC9 |
Number of Residues | 6 |
Details | binding site for residue MG C 1002 |
Chain | Residue |
C | ASP697 |
C | HOH1102 |
C | HOH1103 |
C | HOH1113 |
C | HOH1120 |
C | HOH1154 |
site_id | AD1 |
Number of Residues | 20 |
Details | binding site for residue 9GA C 1003 |
Chain | Residue |
C | HIS656 |
C | THR768 |
C | LEU770 |
C | HIS773 |
C | THR805 |
C | ASP808 |
C | LEU809 |
C | GLN812 |
C | ILE826 |
C | TYR827 |
C | MET847 |
C | LEU858 |
C | GLN859 |
C | PHE862 |
C | ILE866 |
C | ILE870 |
C | HOH1112 |
C | HOH1129 |
C | HOH1130 |
C | HOH1146 |
Functional Information from PROSITE/UniProt
site_id | PS00126 |
Number of Residues | 12 |
Details | PDEASE_I_1 3'5'-cyclic nucleotide phosphodiesterase domain signature. HDLdHrGtnNsF |
Chain | Residue | Details |
A | HIS696-PHE707 | |
Functional Information from SwissProt/UniProt
Chain | Residue | Details |
A | SER912 | |
B | SER912 | |
C | SER912 | |
Chain | Residue | Details |
A | PHE687 | |
B | GLN755 | |
C | PHE687 | |
C | GLY702 | |
C | SER721 | |
C | ASN744 | |
C | GLN755 | |
A | GLY702 | |
A | SER721 | |
A | ASN744 | |
A | GLN755 | |
B | PHE687 | |
B | GLY702 | |
B | SER721 | |
B | ASN744 | |
Chain | Residue | Details |
A | LEU916 | |
B | LEU916 | |
C | LEU916 | |