PDB entry 4nea

View 4nea on RCSB PDB site
Description: 1.90 Angstrom resolution crystal structure of betaine aldehyde dehydrogenase (betB) from Staphylococcus aureus in complex with NAD+ and BME-free Cys289
Class: oxidoreductase
Keywords: Center for Structural Genomics of Infectious Diseases, CSGID, NIAID, Rossmann fold, NAD+, National Institute of Allergy and Infectious Diseases, OXIDOREDUCTASE
Deposited on 2013-10-28, released 2013-11-06
The last revision prior to the SCOPe 2.07 freeze date was dated 2017-11-15, with a file datestamp of 2017-11-10.
Experiment type: XRAY
Resolution: 1.9 Å
R-factor: N/A
AEROSPACI score: 0.34 (click here for full SPACI score report)

Chains and heterogens:

  • Chain 'A':
    Compound: betaine aldehyde dehydrogenase
    Species: Staphylococcus aureus subsp. aureus [TaxId:93062]
    Gene: betB, SACOL2628
    Database cross-references and differences (RAF-indexed):
    • Uniprot Q5HCU0 (24-519)
      • expression tag (0-7)
      • expression tag (23)
    Domains in SCOPe 2.07: d4neaa1, d4neaa2
  • Chain 'B':
    Compound: betaine aldehyde dehydrogenase
    Species: Staphylococcus aureus subsp. aureus [TaxId:93062]
    Gene: betB, SACOL2628
    Database cross-references and differences (RAF-indexed):
    • Uniprot Q5HCU0 (24-519)
      • expression tag (20-23)
    Domains in SCOPe 2.07: d4neab1, d4neab2
  • Chain 'C':
    Compound: betaine aldehyde dehydrogenase
    Species: Staphylococcus aureus subsp. aureus [TaxId:93062]
    Gene: betB, SACOL2628
    Database cross-references and differences (RAF-indexed):
    • Uniprot Q5HCU0 (24-519)
      • expression tag (23)
    Domains in SCOPe 2.07: d4neac1, d4neac2
  • Chain 'D':
    Compound: betaine aldehyde dehydrogenase
    Species: Staphylococcus aureus subsp. aureus [TaxId:93062]
    Gene: betB, SACOL2628
    Database cross-references and differences (RAF-indexed):
    • Uniprot Q5HCU0 (24-519)
      • expression tag (18-23)
    Domains in SCOPe 2.07: d4nead1, d4nead2
  • Heterogens: NAD, K, HOH

PDB Chain Sequences:

  • Chain 'A':
    Sequence, based on SEQRES records: (download)
    >4neaA (A:)
    mhhhhhhssgvdlgtenlyfqsnamellkhlsqrqyidgewvesankntrdiinpynqev
    iftvsegtkedaerailaarrafesgewsqetaetrgkkvraiadkikehrealarletl
    dtgktleesyadmddihnvfmyfagladkdggemidspipdteskivkepvgvvtqitpw
    nypllqaswkiapalatgcslvmkpseitplttirvfelmeevgfpkgtinlilgagsev
    gdvmsghkevdlvsftggietgkhimknaannvtnialelggknpniifddadfelavdq
    alnggyfhagqvcsagsrilvqnsikdkfeqalidrvkkiklgngfdadtemgpvisteh
    rnkiesymdvakaegatiavggkrpdrddlkdglffeptvitncdtsmrivqeevfgpvv
    tvegfeteqeaiqlandsiyglagavfskdigkaqrvanklklgtvwindfhpyfaqapw
    ggykqsgigrelgkegleeylvskhiltntnpqlvnwfsk
    

    Sequence, based on observed residues (ATOM records): (download)
    >4neaA (A:)
    mhhhhhhsamellkhlsqrqyidgewvesankntrdiinpynqeviftvsegtkedaera
    ilaarrafesgewsqetaetrgkkvraiadkikehrealarletldtgktleesyadmdd
    ihnvfmyfagladkdggemidspipdteskivkepvgvvtqitpwnypllqaswkiapal
    atgcslvmkpseitplttirvfelmeevgfpkgtinlilgagsevgdvmsghkevdlvsf
    tggietgkhimknaannvtnialelggknpniifddadfelavdqalnggyfhagqvcsa
    gsrilvqnsikdkfeqalidrvkkiklgngfdadtemgpvistehrnkiesymdvakaeg
    atiavggkrpdrddlkdglffeptvitncdtsmrivqeevfgpvvtvegfeteqeaiqla
    ndsiyglagavfskdigkaqrvanklklgtvwindfhpyfaqapwggykqsgigrelgke
    gleeylvskhiltntnpqlvnwfsk
    

  • Chain 'B':
    Sequence, based on SEQRES records: (download)
    >4neaB (B:)
    mhhhhhhssgvdlgtenlyfqsnamellkhlsqrqyidgewvesankntrdiinpynqev
    iftvsegtkedaerailaarrafesgewsqetaetrgkkvraiadkikehrealarletl
    dtgktleesyadmddihnvfmyfagladkdggemidspipdteskivkepvgvvtqitpw
    nypllqaswkiapalatgcslvmkpseitplttirvfelmeevgfpkgtinlilgagsev
    gdvmsghkevdlvsftggietgkhimknaannvtnialelggknpniifddadfelavdq
    alnggyfhagqvcsagsrilvqnsikdkfeqalidrvkkiklgngfdadtemgpvisteh
    rnkiesymdvakaegatiavggkrpdrddlkdglffeptvitncdtsmrivqeevfgpvv
    tvegfeteqeaiqlandsiyglagavfskdigkaqrvanklklgtvwindfhpyfaqapw
    ggykqsgigrelgkegleeylvskhiltntnpqlvnwfsk
    

    Sequence, based on observed residues (ATOM records): (download)
    >4neaB (B:)
    qsnamellkhlsqrqyidgewvesankntrdiinpynqeviftvsegtkedaerailaar
    rafesgewsqetaetrgkkvraiadkikehrealarletldtgktleesyadmddihnvf
    myfagladkdggemidspipdteskivkepvgvvtqitpwnypllqaswkiapalatgcs
    lvmkpseitplttirvfelmeevgfpkgtinlilgagsevgdvmsghkevdlvsftggie
    tgkhimknaannvtnialelggknpniifddadfelavdqalnggyfhagqvcsagsril
    vqnsikdkfeqalidrvkkiklgngfdadtemgpvistehrnkiesymdvakaegatiav
    ggkrpdrddlkdglffeptvitncdtsmrivqeevfgpvvtvegfeteqeaiqlandsiy
    glagavfskdigkaqrvanklklgtvwindfhpyfaqapwggykqsgigrelgkegleey
    lvskhiltntnpqlvnwfsk
    

  • Chain 'C':
    Sequence, based on SEQRES records: (download)
    >4neaC (C:)
    mhhhhhhssgvdlgtenlyfqsnamellkhlsqrqyidgewvesankntrdiinpynqev
    iftvsegtkedaerailaarrafesgewsqetaetrgkkvraiadkikehrealarletl
    dtgktleesyadmddihnvfmyfagladkdggemidspipdteskivkepvgvvtqitpw
    nypllqaswkiapalatgcslvmkpseitplttirvfelmeevgfpkgtinlilgagsev
    gdvmsghkevdlvsftggietgkhimknaannvtnialelggknpniifddadfelavdq
    alnggyfhagqvcsagsrilvqnsikdkfeqalidrvkkiklgngfdadtemgpvisteh
    rnkiesymdvakaegatiavggkrpdrddlkdglffeptvitncdtsmrivqeevfgpvv
    tvegfeteqeaiqlandsiyglagavfskdigkaqrvanklklgtvwindfhpyfaqapw
    ggykqsgigrelgkegleeylvskhiltntnpqlvnwfsk
    

    Sequence, based on observed residues (ATOM records): (download)
    >4neaC (C:)
    amellkhlsqrqyidgewvesankntrdiinpynqeviftvsegtkedaerailaarraf
    esgewsqetaetrgkkvraiadkikehrealarletldtgktleesyadmddihnvfmyf
    agladkdggemidspipdteskivkepvgvvtqitpwnypllqaswkiapalatgcslvm
    kpseitplttirvfelmeevgfpkgtinlilgagsevgdvmsghkevdlvsftggietgk
    himknaannvtnialelggknpniifddadfelavdqalnggyfhagqvcsagsrilvqn
    sikdkfeqalidrvkkiklgngfdadtemgpvistehrnkiesymdvakaegatiavggk
    rpdrddlkdglffeptvitncdtsmrivqeevfgpvvtvegfeteqeaiqlandsiygla
    gavfskdigkaqrvanklklgtvwindfhpyfaqapwggykqsgigrelgkegleeylvs
    khiltntnpqlvnwfsk
    

  • Chain 'D':
    Sequence, based on SEQRES records: (download)
    >4neaD (D:)
    mhhhhhhssgvdlgtenlyfqsnamellkhlsqrqyidgewvesankntrdiinpynqev
    iftvsegtkedaerailaarrafesgewsqetaetrgkkvraiadkikehrealarletl
    dtgktleesyadmddihnvfmyfagladkdggemidspipdteskivkepvgvvtqitpw
    nypllqaswkiapalatgcslvmkpseitplttirvfelmeevgfpkgtinlilgagsev
    gdvmsghkevdlvsftggietgkhimknaannvtnialelggknpniifddadfelavdq
    alnggyfhagqvcsagsrilvqnsikdkfeqalidrvkkiklgngfdadtemgpvisteh
    rnkiesymdvakaegatiavggkrpdrddlkdglffeptvitncdtsmrivqeevfgpvv
    tvegfeteqeaiqlandsiyglagavfskdigkaqrvanklklgtvwindfhpyfaqapw
    ggykqsgigrelgkegleeylvskhiltntnpqlvnwfsk
    

    Sequence, based on observed residues (ATOM records): (download)
    >4neaD (D:)
    yfqsnamellkhlsqrqyidgewvesankntrdiinpynqeviftvsegtkedaeraila
    arrafesgewsqetaetrgkkvraiadkikehrealarletldtgktleesyadmddihn
    vfmyfagladkdggemidspipdteskivkepvgvvtqitpwnypllqaswkiapalatg
    cslvmkpseitplttirvfelmeevgfpkgtinlilgagsevgdvmsghkevdlvsftgg
    ietgkhimknaannvtnialelggknpniifddadfelavdqalnggyfhagqvcsagsr
    ilvqnsikdkfeqalidrvkkiklgngfdadtemgpvistehrnkiesymdvakaegati
    avggkrpdrddlkdglffeptvitncdtsmrivqeevfgpvvtvegfeteqeaiqlands
    iyglagavfskdigkaqrvanklklgtvwindfhpyfaqapwggykqsgigrelgkegle
    eylvskhiltntnpqlvnwfsk