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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
ChainGOidnamespacecontents
A0004114molecular_function3',5'-cyclic-nucleotide phosphodiesterase activity
A0007165biological_processsignal transduction
A0008081molecular_functionphosphoric diester hydrolase activity
B0004114molecular_function3',5'-cyclic-nucleotide phosphodiesterase activity
B0007165biological_processsignal transduction
B0008081molecular_functionphosphoric diester hydrolase activity
C0004114molecular_function3',5'-cyclic-nucleotide phosphodiesterase activity
C0007165biological_processsignal transduction
C0008081molecular_functionphosphoric diester hydrolase activity
Functional Information from PDB Data
site_idAC1
Number of Residues5
Detailsbinding site for residue ZN A 1001
ChainResidue
AHIS660
AHIS696
AASP697
AASP808
AHOH1133

site_idAC2
Number of Residues5
Detailsbinding site for residue MG A 1002
ChainResidue
AHOH1134
AASP697
AHOH1101
AHOH1104
AHOH1122

site_idAC3
Number of Residues12
Detailsbinding site for residue 9GJ A 1003
ChainResidue
ATHR768
ALEU770
AHIS773
ATHR805
AASP808
ALEU809
AGLN812
AGLN859
APHE862
AILE866
AILE870
AHOH1112

site_idAC4
Number of Residues6
Detailsbinding site for residue ZN B 1001
ChainResidue
BHIS660
BHIS696
BASP697
BASP808
BHOH1119
BHOH1141

site_idAC5
Number of Residues6
Detailsbinding site for residue MG B 1002
ChainResidue
BASP697
BHOH1102
BHOH1106
BHOH1119
BHOH1123
BHOH1126

site_idAC6
Number of Residues12
Detailsbinding site for residue 9GJ B 1003
ChainResidue
BTHR768
BLEU770
BHIS773
BTHR805
BASP808
BGLN812
BALA823
BTYR827
BGLN859
BPHE862
BILE866
BHOH1130

site_idAC7
Number of Residues6
Detailsbinding site for residue ZN C 1001
ChainResidue
CHIS660
CHIS696
CASP697
CASP808
CHOH1106
CHOH1123

site_idAC8
Number of Residues6
Detailsbinding site for residue MG C 1002
ChainResidue
CASP697
CHOH1103
CHOH1106
CHOH1107
CHOH1109
CHOH1121

site_idAC9
Number of Residues13
Detailsbinding site for residue 9GJ C 1003
ChainResidue
CTHR768
CLEU770
CHIS773
CTHR805
CASP808
CLEU809
CGLN812
CPHE830
CLEU858
CGLN859
CPHE862
CILE866
CHOH1114

Functional Information from PROSITE/UniProt
site_idPS00126
Number of Residues12
DetailsPDEASE_I_1 3'5'-cyclic nucleotide phosphodiesterase domain signature. HDLdHrGtnNsF
ChainResidueDetails
AHIS696-PHE707

Functional Information from SwissProt/UniProt
site_idSWS_FT_FI1
Number of Residues3
DetailsActive site: {"description":"Proton donor","evidences":[{"source":"UniProtKB","id":"O76083","evidenceCode":"ECO:0000250"}]}
ChainResidueDetails

site_idSWS_FT_FI2
Number of Residues9
DetailsBinding 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"}]}
ChainResidueDetails

site_idSWS_FT_FI3
Number of Residues3
DetailsBinding 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"}]}
ChainResidueDetails

site_idSWS_FT_FI4
Number of Residues324
DetailsDomain: {"description":"PDEase","evidences":[{"source":"PROSITE-ProRule","id":"PRU01192","evidenceCode":"ECO:0000255"}]}
ChainResidueDetails

239149

PDB entries from 2025-07-23

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