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
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 | 5 |
Details | binding site for residue ZN A 1001 |
Chain | Residue |
A | HIS660 |
A | HIS696 |
A | ASP697 |
A | ASP808 |
A | HOH1133 |
site_id | AC2 |
Number of Residues | 5 |
Details | binding site for residue MG A 1002 |
Chain | Residue |
A | HOH1134 |
A | ASP697 |
A | HOH1101 |
A | HOH1104 |
A | HOH1122 |
site_id | AC3 |
Number of Residues | 12 |
Details | binding site for residue 9GJ A 1003 |
Chain | Residue |
A | THR768 |
A | LEU770 |
A | HIS773 |
A | THR805 |
A | ASP808 |
A | LEU809 |
A | GLN812 |
A | GLN859 |
A | PHE862 |
A | ILE866 |
A | ILE870 |
A | HOH1112 |
site_id | AC4 |
Number of Residues | 6 |
Details | binding site for residue ZN B 1001 |
Chain | Residue |
B | HIS660 |
B | HIS696 |
B | ASP697 |
B | ASP808 |
B | HOH1119 |
B | HOH1141 |
site_id | AC5 |
Number of Residues | 6 |
Details | binding site for residue MG B 1002 |
Chain | Residue |
B | ASP697 |
B | HOH1102 |
B | HOH1106 |
B | HOH1119 |
B | HOH1123 |
B | HOH1126 |
site_id | AC6 |
Number of Residues | 12 |
Details | binding site for residue 9GJ B 1003 |
Chain | Residue |
B | THR768 |
B | LEU770 |
B | HIS773 |
B | THR805 |
B | ASP808 |
B | GLN812 |
B | ALA823 |
B | TYR827 |
B | GLN859 |
B | PHE862 |
B | ILE866 |
B | HOH1130 |
site_id | AC7 |
Number of Residues | 6 |
Details | binding site for residue ZN C 1001 |
Chain | Residue |
C | HIS660 |
C | HIS696 |
C | ASP697 |
C | ASP808 |
C | HOH1106 |
C | HOH1123 |
site_id | AC8 |
Number of Residues | 6 |
Details | binding site for residue MG C 1002 |
Chain | Residue |
C | ASP697 |
C | HOH1103 |
C | HOH1106 |
C | HOH1107 |
C | HOH1109 |
C | HOH1121 |
site_id | AC9 |
Number of Residues | 13 |
Details | binding site for residue 9GJ C 1003 |
Chain | Residue |
C | THR768 |
C | LEU770 |
C | HIS773 |
C | THR805 |
C | ASP808 |
C | LEU809 |
C | GLN812 |
C | PHE830 |
C | LEU858 |
C | GLN859 |
C | PHE862 |
C | ILE866 |
C | HOH1114 |
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
site_id | SWS_FT_FI1 |
Number of Residues | 3 |
Details | Active site: {"description":"Proton donor","evidences":[{"source":"UniProtKB","id":"O76083","evidenceCode":"ECO:0000250"}]} |
Chain | Residue | Details |
site_id | SWS_FT_FI2 |
Number of Residues | 9 |
Details | Binding site: {"evidences":[{"source":"PubMed","id":"15938621","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"19828435","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"23899287","evidenceCode":"ECO:0000269"},{"source":"PDB","id":"1Z1L","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3IBJ","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3ITM","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3ITU","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"4HTX","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"4HTZ","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"4JIB","evidenceCode":"ECO:0007744"}]} |
Chain | Residue | Details |
site_id | SWS_FT_FI3 |
Number of Residues | 3 |
Details | Binding site: {"evidences":[{"source":"PubMed","id":"15938621","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"19828435","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"23899287","evidenceCode":"ECO:0000269"},{"source":"PDB","id":"1Z1L","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3ITM","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3ITU","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"4HTX","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"4HTZ","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"4JIB","evidenceCode":"ECO:0007744"}]} |
Chain | Residue | Details |
site_id | SWS_FT_FI4 |
Number of Residues | 324 |
Details | Domain: {"description":"PDEase","evidences":[{"source":"PROSITE-ProRule","id":"PRU01192","evidenceCode":"ECO:0000255"}]} |
Chain | Residue | Details |