PDB entry 6h13

View 6h13 on RCSB PDB site
Description: Crystal structure of TcACHE complexed to1-(4-((Methyl((1-(2-((1,2,3,4-tetrahydroacridin-9-yl)amino)ethyl)-1H-1,2,3-triazol-4-yl)methyl)amino)methyl)pyridin-2-yl)-3-(6-oxo-1,2,3,4,6,10b-hexahydropyrido[2,1-a]isoindol-10-yl)urea
Class: hydrolase
Keywords: complex, inhibitor, alzheimer, acetylcholinesterase, multi-target-directed ligands, MTDL, HYDROLASE
Deposited on 2018-07-10, released 2019-05-15
The last revision prior to the SCOPe 2.07 freeze date was dated 2019-05-15, with a file datestamp of 2019-05-10.
Experiment type: XRAY
Resolution: 2.8 Å
R-factor: N/A
AEROSPACI score: 0.16 (click here for full SPACI score report)

Chains and heterogens:

  • Chain 'A':
    Compound: acetylcholinesterase
    Species: Tetronarce californica [TaxId:7787]
    Database cross-references and differences (RAF-indexed): Domains in SCOPe 2.07: d6h13a_
  • Chain 'B':
    Compound: acetylcholinesterase
    Species: Tetronarce californica [TaxId:7787]
    Database cross-references and differences (RAF-indexed): Domains in SCOPe 2.07: d6h13b_
  • Heterogens: NAG, FJN, CL, PEG, GOL, MES, HOH

PDB Chain Sequences:

  • Chain 'A':
    Sequence, based on SEQRES records: (download)
    >6h13A (A:)
    ddhsellvntksgkvmgtrvpvlsshisaflgipfaeppvgnmrfrrpepkkpwsgvwna
    stypnncqqyvdeqfpgfsgsemwnpnremsedclylniwvpsprpksttvmvwiygggf
    ysgsstldvyngkylayteevvlvslsyrvgafgflalhgsqeapgnvglldqrmalqwv
    hdniqffggdpktvtifgesaggasvgmhilspgsrdlfrrailqsgspncpwasvsvae
    grrravelgrnlncnlnsdeelihclrekkpqelidvewnvlpfdsifrfsfvpvidgef
    fptslesmlnsgnfkktqillgvnkdegsffllygapgfskdseskisredfmsgvklsv
    phandlgldavtlqytdwmddnngiknrdglddivgdhnvicplmhfvnkytkfgngtyl
    yffnhrasnlvwpewmgvihgyeiefvfglplvkelnytaeeealsrrimhywatfaktg
    npnephsqeskwplfttkeqkfidlntepmkvhqrlrvqmcvfwnqflpkllnatacdge
    lsssgtssskgiifyvlfsilylif
    

    Sequence, based on observed residues (ATOM records): (download)
    >6h13A (A:)
    sellvntksgkvmgtrvpvlsshisaflgipfaeppvgnmrfrrpepkkpwsgvwnasty
    pnncqqyvdeqfpgfsgsemwnpnremsedclylniwvpsprpksttvmvwiygggfysg
    sstldvyngkylayteevvlvslsyrvgafgflalhgsqeapgnvglldqrmalqwvhdn
    iqffggdpktvtifgesaggasvgmhilspgsrdlfrrailqsgspncpwasvsvaegrr
    ravelgrnlncnlnsdeelihclrekkpqelidvewnvlpfdsifrfsfvpvidgeffpt
    slesmlnsgnfkktqillgvnkdegsffllygapgfskdseskisredfmsgvklsvpha
    ndlgldavtlqytdwmddnngiknrdglddivgdhnvicplmhfvnkytkfgngtylyff
    nhrasnlvwpewmgvihgyeiefvfglplvkelnytaeeealsrrimhywatfaktgnpn
    ephsqeskwplfttkeqkfidlntepmkvhqrlrvqmcvfwnqflpkllnat
    

  • Chain 'B':
    Sequence, based on SEQRES records: (download)
    >6h13B (B:)
    ddhsellvntksgkvmgtrvpvlsshisaflgipfaeppvgnmrfrrpepkkpwsgvwna
    stypnncqqyvdeqfpgfsgsemwnpnremsedclylniwvpsprpksttvmvwiygggf
    ysgsstldvyngkylayteevvlvslsyrvgafgflalhgsqeapgnvglldqrmalqwv
    hdniqffggdpktvtifgesaggasvgmhilspgsrdlfrrailqsgspncpwasvsvae
    grrravelgrnlncnlnsdeelihclrekkpqelidvewnvlpfdsifrfsfvpvidgef
    fptslesmlnsgnfkktqillgvnkdegsffllygapgfskdseskisredfmsgvklsv
    phandlgldavtlqytdwmddnngiknrdglddivgdhnvicplmhfvnkytkfgngtyl
    yffnhrasnlvwpewmgvihgyeiefvfglplvkelnytaeeealsrrimhywatfaktg
    npnephsqeskwplfttkeqkfidlntepmkvhqrlrvqmcvfwnqflpkllnatacdge
    lsssgtssskgiifyvlfsilylif
    

    Sequence, based on observed residues (ATOM records): (download)
    >6h13B (B:)
    sellvntksgkvmgtrvpvlsshisaflgipfaeppvgnmrfrrpepkkpwsgvwnasty
    pnncqqyvdeqfpgfsgsemwnpnremsedclylniwvpsprpksttvmvwiygggfysg
    sstldvyngkylayteevvlvslsyrvgafgflalhgsqeapgnvglldqrmalqwvhdn
    iqffggdpktvtifgesaggasvgmhilspgsrdlfrrailqsgspncpwasvsvaegrr
    ravelgrnlncnlnsdeelihclrekkpqelidvewnvlpfdsifrfsfvpvidgeffpt
    slesmlnsgnfkktqillgvnkdegsffllygapgfskdseskisredfmsgvklsvpha
    ndlgldavtlqytdwmddnngiknrdglddivgdhnvicplmhfvnkytkfgngtylyff
    nhrasnlvwpewmgvihgyeiefvfglplvkelnytaeeealsrrimhywatfaktgnpn
    ephsqeskwplfttkeqkfidlntepmkvhqrlrvqmcvfwnqflpkllnat