PDB entry 5vp0

View 5vp0 on RCSB PDB site
Description: 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
Class: hydrolase/hydrolase inhibitor
Keywords: Inhibitor, Phosphodiesterase, Brain-Pentrating, Cognitive Disorders, HYDROLASE-HYDROLASE INHIBITOR complex
Deposited on 2017-05-03, released 2017-08-23
The last revision prior to the SCOPe 2.07 freeze date was dated 2017-10-11, with a file datestamp of 2017-10-06.
Experiment type: XRAY
Resolution: 2.2 Å
R-factor: N/A
AEROSPACI score: 0.27 (click here for full SPACI score report)

Chains and heterogens:

  • Chain 'A':
    Compound: cGMP-dependent 3',5'-cyclic phosphodiesterase
    Species: Homo sapiens [TaxId:9606]
    Gene: PDE2A
    Database cross-references and differences (RAF-indexed): Domains in SCOPe 2.07: d5vp0a_
  • Chain 'B':
    Compound: cGMP-dependent 3',5'-cyclic phosphodiesterase
    Species: Homo sapiens [TaxId:9606]
    Gene: PDE2A
    Database cross-references and differences (RAF-indexed): Domains in SCOPe 2.07: d5vp0b_
  • Chain 'C':
    Compound: cGMP-dependent 3',5'-cyclic phosphodiesterase
    Species: Homo sapiens [TaxId:9606]
    Gene: PDE2A
    Database cross-references and differences (RAF-indexed): Domains in SCOPe 2.07: d5vp0c_
  • Heterogens: ZN, MG, 9GJ, HOH

PDB Chain Sequences:

  • Chain 'A':
    Sequence, based on SEQRES records: (download)
    >5vp0A (A:)
    ghasddeytkllhdgiqpvaaidsnfasftytprslpeddtsmailsmlqdmnfinnyki
    dcptlarfclmvkkgyrdppyhnwmhafsvshfcyllyknleltnyledieifalfiscm
    chdldhrgtnnsfqvasksvlaalyssegsvmerhhfaqaiailnthgcnifdhfsrkdy
    qrmldlmrdiilatdlahhlrifkdlqkmaevgydrnnkqhhrlllcllmtscdlsdqtk
    gwkttrkiaeliykeffsqgdlekamgnrpmemmdrekayipelqisfmehiampiykll
    qdlfpkaaelyervasnrehwtkvshkftirglpsnnsldfldee
    

    Sequence, based on observed residues (ATOM records): (download)
    >5vp0A (A:)
    tkllhdgiqpvaaidsnfasftytprslpeddtsmailsmlqdmnfinnykidcptlarf
    clmvkkgyrdppyhnwmhafsvshfcyllyknleltnyledieifalfiscmchdldhrg
    tnnsfqvasksvlaalyssegsvmerhhfaqaiailnthgcnifdhfsrkdyqrmldlmr
    diilatdlahhlrifkdlqkmaevgydrnnkqhhrlllcllmtscdlsdqtkgwkttrki
    aeliykeffsqgdlekamgnrpmemmdrekayipelqisfmehiampiykllqdlfpkaa
    elyervasnrehwtkvshkftirglpsnnsldfl
    

  • Chain 'B':
    Sequence, based on SEQRES records: (download)
    >5vp0B (B:)
    ghasddeytkllhdgiqpvaaidsnfasftytprslpeddtsmailsmlqdmnfinnyki
    dcptlarfclmvkkgyrdppyhnwmhafsvshfcyllyknleltnyledieifalfiscm
    chdldhrgtnnsfqvasksvlaalyssegsvmerhhfaqaiailnthgcnifdhfsrkdy
    qrmldlmrdiilatdlahhlrifkdlqkmaevgydrnnkqhhrlllcllmtscdlsdqtk
    gwkttrkiaeliykeffsqgdlekamgnrpmemmdrekayipelqisfmehiampiykll
    qdlfpkaaelyervasnrehwtkvshkftirglpsnnsldfldee
    

    Sequence, based on observed residues (ATOM records): (download)
    >5vp0B (B:)
    sddeytkllhdgiqpvaaidsnfasftytprslpeddtsmailsmlqdmnfinnykidcp
    tlarfclmvkkgyrdppyhnwmhafsvshfcyllyknleltnyledieifalfiscmchd
    ldhrgtnnsfqvasksvlaalyssegsvmerhhfaqaiailnthgcnifdhfsrkdyqrm
    ldlmrdiilatdlahhlrifkdlqkmaevgydrnnkqhhrlllcllmtscdlsdqtkgwk
    ttrkiaeliykeffsqgdlekamgnrpmemmdrekayipelqisfmehiampiykllqdl
    fpkaaelyervasnrehwtkvshkftirglpsnnsldfl
    

  • Chain 'C':
    Sequence, based on SEQRES records: (download)
    >5vp0C (C:)
    ghasddeytkllhdgiqpvaaidsnfasftytprslpeddtsmailsmlqdmnfinnyki
    dcptlarfclmvkkgyrdppyhnwmhafsvshfcyllyknleltnyledieifalfiscm
    chdldhrgtnnsfqvasksvlaalyssegsvmerhhfaqaiailnthgcnifdhfsrkdy
    qrmldlmrdiilatdlahhlrifkdlqkmaevgydrnnkqhhrlllcllmtscdlsdqtk
    gwkttrkiaeliykeffsqgdlekamgnrpmemmdrekayipelqisfmehiampiykll
    qdlfpkaaelyervasnrehwtkvshkftirglpsnnsldfldee
    

    Sequence, based on observed residues (ATOM records): (download)
    >5vp0C (C:)
    iqpvaaidsnfasftytprslpeddtsmailsmlqdmnfinnykidcptlarfclmvkkg
    yrdppyhnwmhafsvshfcyllyknleltnyledieifalfiscmchdldhrgtnnsgsv
    merhhfaqaiailnthgcnifdhfsrkdyqrmldlmrdiilatdlahhlrifkdlqkmae
    vgydrnnkqhhrlllcllmtscdlsdqtkgwkttrkiaeliykeffsqgdlekamgnrpm
    emmdrekayipelqisfmehiampiykllqdlfpkaaelyervasnrehwtkvshkftir
    glpsnnsldfl