PDB entry 5k5e

View 5k5e on RCSB PDB site
Description: Discovery and Structure-Activity Relationships of a Highly Selective Butyrylcholinesterase Inhibitor by Structure-Based Virtual Screening
Class: hydrolase
Keywords: High selective Inhibitor, Butyrylcholinesterase, hydrolase
Deposited on 2016-05-23, released 2016-07-27
The last revision prior to the SCOPe 2.06 freeze date was dated 2016-07-27, with a file datestamp of 2016-07-22.
Experiment type: XRAY
Resolution: 2.8 Å
R-factor: N/A
AEROSPACI score: 0.15 (click here for full SPACI score report)

Chains and heterogens:

  • Chain 'A':
    Compound: cholinesterase
    Species: Homo sapiens [TaxId:9606]
    Gene: BCHE, CHE1
    Database cross-references and differences (RAF-indexed): Domains in SCOPe 2.06: d5k5ea_
  • Chain 'B':
    Compound: cholinesterase
    Species: Homo sapiens [TaxId:9606]
    Gene: BCHE, CHE1
    Database cross-references and differences (RAF-indexed): Domains in SCOPe 2.06: d5k5eb_
  • Heterogens: NAG, 6QS, EDO, GOL, HOH

PDB Chain Sequences:

  • Chain 'A':
    Sequence, based on SEQRES records: (download)
    >5k5eA (A:)
    eddiiiatkngkvrgmnltvfggtvtaflgipyaqpplgrlrfkkpqsltkwsdiwnatk
    yansccqnidqsfpgfhgsemwnpntdlsedclylnvwipapkpknatvliwiygggfqt
    gtsslhvydgkflarvervivvsmnyrvgalgflalpgnpeapgnmglfdqqlalqwvqk
    niaafggnpksvtlfgesagaasvslhllspgshslftrailqsgsfnapwavtslyear
    nrtlnlakltgcsreneteiikclrnkdpqeillneafvvpygtplsvnfgptvdgdflt
    dmpdillelgqfkktqilvgvnkdegtaflvygapgfskdnnsiitrkefqeglkiffpg
    vsefgkesilfhytdwvddqrpenyrealgdvvgdynficpaleftkkfsewgnnaffyy
    fehrssklpwpewmgvmhgyeiefvfglplerrdnytkaeeilsrsivkrwanfakygnp
    netqnnstswpvfksteqkyltlntestrimtklraqqcrfwtsffpkv
    

    Sequence, based on observed residues (ATOM records): (download)
    >5k5eA (A:)
    diiiatkngkvrgmnltvfggtvtaflgipyaqpplgrlrfkkpqsltkwsdiwnatkya
    nsccqnidqsfpgfhgsemwnpntdlsedclylnvwipapkpknatvliwiygggfqtgt
    sslhvydgkflarvervivvsmnyrvgalgflalpgnpeapgnmglfdqqlalqwvqkni
    aafggnpksvtlfgesagaasvslhllspgshslftrailqsgsfnapwavtslyearnr
    tlnlakltgcsreneteiikclrnkdpqeillneafvvpygtplsvnfgptvdgdfltdm
    pdillelgqfkktqilvgvnkdegtaflvygapgfskdnnsiitrkefqeglkiffpgvs
    efgkesilfhytdwvddqrpenyrealgdvvgdynficpaleftkkfsewgnnaffyyfe
    hrssklpwpewmgvmhgyeiefvfglplerrdnytkaeeilsrsivkrwanfakygnpne
    tqnnstswpvfksteqkyltlntestrimtklraqqcrfwtsffpkv
    

  • Chain 'B':
    Sequence, based on SEQRES records: (download)
    >5k5eB (B:)
    eddiiiatkngkvrgmnltvfggtvtaflgipyaqpplgrlrfkkpqsltkwsdiwnatk
    yansccqnidqsfpgfhgsemwnpntdlsedclylnvwipapkpknatvliwiygggfqt
    gtsslhvydgkflarvervivvsmnyrvgalgflalpgnpeapgnmglfdqqlalqwvqk
    niaafggnpksvtlfgesagaasvslhllspgshslftrailqsgsfnapwavtslyear
    nrtlnlakltgcsreneteiikclrnkdpqeillneafvvpygtplsvnfgptvdgdflt
    dmpdillelgqfkktqilvgvnkdegtaflvygapgfskdnnsiitrkefqeglkiffpg
    vsefgkesilfhytdwvddqrpenyrealgdvvgdynficpaleftkkfsewgnnaffyy
    fehrssklpwpewmgvmhgyeiefvfglplerrdnytkaeeilsrsivkrwanfakygnp
    netqnnstswpvfksteqkyltlntestrimtklraqqcrfwtsffpkv
    

    Sequence, based on observed residues (ATOM records): (download)
    >5k5eB (B:)
    iiiatkngkvrgmnltvfggtvtaflgipyaqpplgrlrfkkpqsltkwsdiwnatkyan
    sccqnidqsfpgfhgsemwnpntdlsedclylnvwipapkpknatvliwiygggfqtgts
    slhvydgkflarvervivvsmnyrvgalgflalpgnpeapgnmglfdqqlalqwvqknia
    afggnpksvtlfgesagaasvslhllspgshslftrailqsgsfnapwavtslyearnrt
    lnlakltgcsreneteiikclrnkdpqeillneafvvpygtplsvnfgptvdgdfltdmp
    dillelgqfkktqilvgvnkdegtaflvygapgfskdnnsiitrkefqeglkiffpgvse
    fgkesilfhytdwvddqrpenyrealgdvvgdynficpaleftkkfsewgnnaffyyfeh
    rssklpwpewmgvmhgyeiefvfglplerrdnytkaeeilsrsivkrwanfakygnpnet
    qnnstswpvfksteqkyltlntestrimtklraqqcrfwtsffpkv