PDB entry 4ni4

View 4ni4 on RCSB PDB site
Description: 2.6 Angstrom resolution crystal structure of betaine aldehyde dehydrogenase (betB) G234S mutant from Staphylococcus aureus (IDP00699) in complex with NAD+ and BME-free Cys289
Class: oxidoreductase
Keywords: structural genomics, NAD, Center for Structural Genomics of Infectious, NIAID, National Institute of Allergy and Infectious Diseases, CSGID, Rossmann fold, OXIDOREDUCTASE
Deposited on 2013-11-05, released 2013-11-13
The last revision prior to the SCOPe 2.07 freeze date was dated 2014-07-02, with a file datestamp of 2014-06-27.
Experiment type: XRAY
Resolution: 2.6 Å
R-factor: 0.181
AEROSPACI score: 0.26 (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 (19-23)
      • engineered mutation (257)
    Domains in SCOPe 2.07: d4ni4a1, d4ni4a2
  • 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)
      • engineered mutation (257)
    Domains in SCOPe 2.07: d4ni4b_
  • 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)
      • engineered mutation (257)
    Domains in SCOPe 2.07: d4ni4c_
  • 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)
      • engineered mutation (257)
    Domains in SCOPe 2.07: d4ni4d_
  • Chain 'E':
    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)
      • engineered mutation (257)
    Domains in SCOPe 2.07: d4ni4e_
  • Chain 'F':
    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)
      • engineered mutation (257)
    Domains in SCOPe 2.07: d4ni4f_
  • Chain 'G':
    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)
      • engineered mutation (257)
    Domains in SCOPe 2.07: d4ni4g_
  • Chain 'H':
    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)
      • engineered mutation (257)
    Domains in SCOPe 2.07: d4ni4h_
  • Heterogens: NAD, ACT, HOH

PDB Chain Sequences:

  • Chain 'A':
    Sequence, based on SEQRES records: (download)
    >4ni4A (A:)
    mhhhhhhssgvdlgtenlyfqsnamellkhlsqrqyidgewvesankntrdiinpynqev
    iftvsegtkedaerailaarrafesgewsqetaetrgkkvraiadkikehrealarletl
    dtgktleesyadmddihnvfmyfagladkdggemidspipdteskivkepvgvvtqitpw
    nypllqaswkiapalatgcslvmkpseitplttirvfelmeevgfpkgtinlilgagsev
    gdvmsghkevdlvsftgsietgkhimknaannvtnialelggknpniifddadfelavdq
    alnggyfhagqvcsagsrilvqnsikdkfeqalidrvkkiklgngfdadtemgpvisteh
    rnkiesymdvakaegatiavggkrpdrddlkdglffeptvitncdtsmrivqeevfgpvv
    tvegfeteqeaiqlandsiyglagavfskdigkaqrvanklklgtvwindfhpyfaqapw
    ggykqsgigrelgkegleeylvskhiltntnpqlvnwfsk
    

    Sequence, based on observed residues (ATOM records): (download)
    >4ni4A (A:)
    fqsnamellkhlsqrqyidgewvesankntrdiinpynqeviftvsegtkedaerailaa
    rrafesgewsqetaetrgkkvraiadkikehrealarletldtgktleesyadmddihnv
    fmyfagladkdggemidspipdteskivkepvgvvtqitpwnypllqaswkiapalatgc
    slvmkpseitplttirvfelmeevgfpkgtinlilgagsevgdvmsghkevdlvsftgsi
    etgkhimknaannvtnialelggknpniifddadfelavdqalnggyfhagqvcsagsri
    lvqnsikdkfeqalidrvkkiklgngfdadtemgpvistehrnkiesymdvakaegatia
    vggkrpdrddlkdglffeptvitncdtsmrivqeevfgpvvtvegfeteqeaiqlandsi
    yglagavfskdigkaqrvanklklgtvwindfhpyfaqapwggykqsgigrelgkeglee
    ylvskhiltntnpqlvnwfsk
    

  • Chain 'B':
    Sequence, based on SEQRES records: (download)
    >4ni4B (B:)
    mhhhhhhssgvdlgtenlyfqsnamellkhlsqrqyidgewvesankntrdiinpynqev
    iftvsegtkedaerailaarrafesgewsqetaetrgkkvraiadkikehrealarletl
    dtgktleesyadmddihnvfmyfagladkdggemidspipdteskivkepvgvvtqitpw
    nypllqaswkiapalatgcslvmkpseitplttirvfelmeevgfpkgtinlilgagsev
    gdvmsghkevdlvsftgsietgkhimknaannvtnialelggknpniifddadfelavdq
    alnggyfhagqvcsagsrilvqnsikdkfeqalidrvkkiklgngfdadtemgpvisteh
    rnkiesymdvakaegatiavggkrpdrddlkdglffeptvitncdtsmrivqeevfgpvv
    tvegfeteqeaiqlandsiyglagavfskdigkaqrvanklklgtvwindfhpyfaqapw
    ggykqsgigrelgkegleeylvskhiltntnpqlvnwfsk
    

    Sequence, based on observed residues (ATOM records): (download)
    >4ni4B (B:)
    mellkhlsqrqyidgewvesankntrdiinpynqeviftvsegtkedaerailaarrafe
    sgewsqetaetrgkkvraiadkikehrealarletldtgktleesyadmddihnvfmyfa
    gladkdggemidspipdteskivkepvgvvtqitpwnypllqaswkiapalatgcslvmk
    pseitplttirvfelmeevgfpkgtinlilgagsevgdvmsghkevdlvsftgsietgkh
    imknaannvtnialelggknpniifddadfelavdqalnggyfhagqvcsagsrilvqns
    ikdkfeqalidrvkkiklgngfdadtemgpvistehrnkiesymdvakaegatiavggkr
    pdrddlkdglffeptvitncdtsmrivqeevfgpvvtvegfeteqeaiqlandsiyglag
    avfskdigkaqrvanklklgtvwindfhpyfaqapwggykqsgigrelgkegleeylvsk
    hiltntnpqlvnwfsk
    

  • Chain 'C':
    Sequence, based on SEQRES records: (download)
    >4ni4C (C:)
    mhhhhhhssgvdlgtenlyfqsnamellkhlsqrqyidgewvesankntrdiinpynqev
    iftvsegtkedaerailaarrafesgewsqetaetrgkkvraiadkikehrealarletl
    dtgktleesyadmddihnvfmyfagladkdggemidspipdteskivkepvgvvtqitpw
    nypllqaswkiapalatgcslvmkpseitplttirvfelmeevgfpkgtinlilgagsev
    gdvmsghkevdlvsftgsietgkhimknaannvtnialelggknpniifddadfelavdq
    alnggyfhagqvcsagsrilvqnsikdkfeqalidrvkkiklgngfdadtemgpvisteh
    rnkiesymdvakaegatiavggkrpdrddlkdglffeptvitncdtsmrivqeevfgpvv
    tvegfeteqeaiqlandsiyglagavfskdigkaqrvanklklgtvwindfhpyfaqapw
    ggykqsgigrelgkegleeylvskhiltntnpqlvnwfsk
    

    Sequence, based on observed residues (ATOM records): (download)
    >4ni4C (C:)
    mellkhlsqrqyidgewvesankntrdiinpynqeviftvsegtkedaerailaarrafe
    sgewsqetaetrgkkvraiadkikehrealarletldtgktleesyadmddihnvfmyfa
    gladkdggemidspipdteskivkepvgvvtqitpwnypllqaswkiapalatgcslvmk
    pseitplttirvfelmeevgfpkgtinlilgagsevgdvmsghkevdlvsftgsietgkh
    imknaannvtnialelggknpniifddadfelavdqalnggyfhagqvcsagsrilvqns
    ikdkfeqalidrvkkiklgngfdadtemgpvistehrnkiesymdvakaegatiavggkr
    pdrddlkdglffeptvitncdtsmrivqeevfgpvvtvegfeteqeaiqlandsiyglag
    avfskdigkaqrvanklklgtvwindfhpyfaqapwggykqsgigrelgkegleeylvsk
    hiltntnpqlvnwfsk
    

  • Chain 'D':
    Sequence, based on SEQRES records: (download)
    >4ni4D (D:)
    mhhhhhhssgvdlgtenlyfqsnamellkhlsqrqyidgewvesankntrdiinpynqev
    iftvsegtkedaerailaarrafesgewsqetaetrgkkvraiadkikehrealarletl
    dtgktleesyadmddihnvfmyfagladkdggemidspipdteskivkepvgvvtqitpw
    nypllqaswkiapalatgcslvmkpseitplttirvfelmeevgfpkgtinlilgagsev
    gdvmsghkevdlvsftgsietgkhimknaannvtnialelggknpniifddadfelavdq
    alnggyfhagqvcsagsrilvqnsikdkfeqalidrvkkiklgngfdadtemgpvisteh
    rnkiesymdvakaegatiavggkrpdrddlkdglffeptvitncdtsmrivqeevfgpvv
    tvegfeteqeaiqlandsiyglagavfskdigkaqrvanklklgtvwindfhpyfaqapw
    ggykqsgigrelgkegleeylvskhiltntnpqlvnwfsk
    

    Sequence, based on observed residues (ATOM records): (download)
    >4ni4D (D:)
    mellkhlsqrqyidgewvesankntrdiinpynqeviftvsegtkedaerailaarrafe
    sgewsqetaetrgkkvraiadkikehrealarletldtgktleesyadmddihnvfmyfa
    gladkdggemidspipdteskivkepvgvvtqitpwnypllqaswkiapalatgcslvmk
    pseitplttirvfelmeevgfpkgtinlilgagsevgdvmsghkevdlvsftgsietgkh
    imknaannvtnialelggknpniifddadfelavdqalnggyfhagqvcsagsrilvqns
    ikdkfeqalidrvkkiklgngfdadtemgpvistehrnkiesymdvakaegatiavggkr
    pdrddlkdglffeptvitncdtsmrivqeevfgpvvtvegfeteqeaiqlandsiyglag
    avfskdigkaqrvanklklgtvwindfhpyfaqapwggykqsgigrelgkegleeylvsk
    hiltntnpqlvnwfsk
    

  • Chain 'E':
    Sequence, based on SEQRES records: (download)
    >4ni4E (E:)
    mhhhhhhssgvdlgtenlyfqsnamellkhlsqrqyidgewvesankntrdiinpynqev
    iftvsegtkedaerailaarrafesgewsqetaetrgkkvraiadkikehrealarletl
    dtgktleesyadmddihnvfmyfagladkdggemidspipdteskivkepvgvvtqitpw
    nypllqaswkiapalatgcslvmkpseitplttirvfelmeevgfpkgtinlilgagsev
    gdvmsghkevdlvsftgsietgkhimknaannvtnialelggknpniifddadfelavdq
    alnggyfhagqvcsagsrilvqnsikdkfeqalidrvkkiklgngfdadtemgpvisteh
    rnkiesymdvakaegatiavggkrpdrddlkdglffeptvitncdtsmrivqeevfgpvv
    tvegfeteqeaiqlandsiyglagavfskdigkaqrvanklklgtvwindfhpyfaqapw
    ggykqsgigrelgkegleeylvskhiltntnpqlvnwfsk
    

    Sequence, based on observed residues (ATOM records): (download)
    >4ni4E (E:)
    mellkhlsqrqyidgewvesankntrdiinpynqeviftvsegtkedaerailaarrafe
    sgewsqetaetrgkkvraiadkikehrealarletldtgktleesyadmddihnvfmyfa
    gladkdggemidspipdteskivkepvgvvtqitpwnypllqaswkiapalatgcslvmk
    pseitplttirvfelmeevgfpkgtinlilgagsevgdvmsghkevdlvsftgsietgkh
    imknaannvtnialelggknpniifddadfelavdqalnggyfhagqvcsagsrilvqns
    ikdkfeqalidrvkkiklgngfdadtemgpvistehrnkiesymdvakaegatiavggkr
    pdrddlkdglffeptvitncdtsmrivqeevfgpvvtvegfeteqeaiqlandsiyglag
    avfskdigkaqrvanklklgtvwindfhpyfaqapwggykqsgigrelgkegleeylvsk
    hiltntnpqlvnwfsk
    

  • Chain 'F':
    Sequence, based on SEQRES records: (download)
    >4ni4F (F:)
    mhhhhhhssgvdlgtenlyfqsnamellkhlsqrqyidgewvesankntrdiinpynqev
    iftvsegtkedaerailaarrafesgewsqetaetrgkkvraiadkikehrealarletl
    dtgktleesyadmddihnvfmyfagladkdggemidspipdteskivkepvgvvtqitpw
    nypllqaswkiapalatgcslvmkpseitplttirvfelmeevgfpkgtinlilgagsev
    gdvmsghkevdlvsftgsietgkhimknaannvtnialelggknpniifddadfelavdq
    alnggyfhagqvcsagsrilvqnsikdkfeqalidrvkkiklgngfdadtemgpvisteh
    rnkiesymdvakaegatiavggkrpdrddlkdglffeptvitncdtsmrivqeevfgpvv
    tvegfeteqeaiqlandsiyglagavfskdigkaqrvanklklgtvwindfhpyfaqapw
    ggykqsgigrelgkegleeylvskhiltntnpqlvnwfsk
    

    Sequence, based on observed residues (ATOM records): (download)
    >4ni4F (F:)
    mellkhlsqrqyidgewvesankntrdiinpynqeviftvsegtkedaerailaarrafe
    sgewsqetaetrgkkvraiadkikehrealarletldtgktleesyadmddihnvfmyfa
    gladkdggemidspipdteskivkepvgvvtqitpwnypllqaswkiapalatgcslvmk
    pseitplttirvfelmeevgfpkgtinlilgagsevgdvmsghkevdlvsftgsietgkh
    imknaannvtnialelggknpniifddadfelavdqalnggyfhagqvcsagsrilvqns
    ikdkfeqalidrvkkiklgngfdadtemgpvistehrnkiesymdvakaegatiavggkr
    pdrddlkdglffeptvitncdtsmrivqeevfgpvvtvegfeteqeaiqlandsiyglag
    avfskdigkaqrvanklklgtvwindfhpyfaqapwggykqsgigrelgkegleeylvsk
    hiltntnpqlvnwfsk
    

  • Chain 'G':
    Sequence, based on SEQRES records: (download)
    >4ni4G (G:)
    mhhhhhhssgvdlgtenlyfqsnamellkhlsqrqyidgewvesankntrdiinpynqev
    iftvsegtkedaerailaarrafesgewsqetaetrgkkvraiadkikehrealarletl
    dtgktleesyadmddihnvfmyfagladkdggemidspipdteskivkepvgvvtqitpw
    nypllqaswkiapalatgcslvmkpseitplttirvfelmeevgfpkgtinlilgagsev
    gdvmsghkevdlvsftgsietgkhimknaannvtnialelggknpniifddadfelavdq
    alnggyfhagqvcsagsrilvqnsikdkfeqalidrvkkiklgngfdadtemgpvisteh
    rnkiesymdvakaegatiavggkrpdrddlkdglffeptvitncdtsmrivqeevfgpvv
    tvegfeteqeaiqlandsiyglagavfskdigkaqrvanklklgtvwindfhpyfaqapw
    ggykqsgigrelgkegleeylvskhiltntnpqlvnwfsk
    

    Sequence, based on observed residues (ATOM records): (download)
    >4ni4G (G:)
    mellkhlsqrqyidgewvesankntrdiinpynqeviftvsegtkedaerailaarrafe
    sgewsqetaetrgkkvraiadkikehrealarletldtgktleesyadmddihnvfmyfa
    gladkdggemidspipdteskivkepvgvvtqitpwnypllqaswkiapalatgcslvmk
    pseitplttirvfelmeevgfpkgtinlilgagsevgdvmsghkevdlvsftgsietgkh
    imknaannvtnialelggknpniifddadfelavdqalnggyfhagqvcsagsrilvqns
    ikdkfeqalidrvkkiklgngfdadtemgpvistehrnkiesymdvakaegatiavggkr
    pdrddlkdglffeptvitncdtsmrivqeevfgpvvtvegfeteqeaiqlandsiyglag
    avfskdigkaqrvanklklgtvwindfhpyfaqapwggykqsgigrelgkegleeylvsk
    hiltntnpqlvnwfsk
    

  • Chain 'H':
    Sequence, based on SEQRES records: (download)
    >4ni4H (H:)
    mhhhhhhssgvdlgtenlyfqsnamellkhlsqrqyidgewvesankntrdiinpynqev
    iftvsegtkedaerailaarrafesgewsqetaetrgkkvraiadkikehrealarletl
    dtgktleesyadmddihnvfmyfagladkdggemidspipdteskivkepvgvvtqitpw
    nypllqaswkiapalatgcslvmkpseitplttirvfelmeevgfpkgtinlilgagsev
    gdvmsghkevdlvsftgsietgkhimknaannvtnialelggknpniifddadfelavdq
    alnggyfhagqvcsagsrilvqnsikdkfeqalidrvkkiklgngfdadtemgpvisteh
    rnkiesymdvakaegatiavggkrpdrddlkdglffeptvitncdtsmrivqeevfgpvv
    tvegfeteqeaiqlandsiyglagavfskdigkaqrvanklklgtvwindfhpyfaqapw
    ggykqsgigrelgkegleeylvskhiltntnpqlvnwfsk
    

    Sequence, based on observed residues (ATOM records): (download)
    >4ni4H (H:)
    mellkhlsqrqyidgewvesankntrdiinpynqeviftvsegtkedaerailaarrafe
    sgewsqetaetrgkkvraiadkikehrealarletldtgktleesyadmddihnvfmyfa
    gladkdggemidspipdteskivkepvgvvtqitpwnypllqaswkiapalatgcslvmk
    pseitplttirvfelmeevgfpkgtinlilgagsevgdvmsghkevdlvsftgsietgkh
    imknaannvtnialelggknpniifddadfelavdqalnggyfhagqvcsagsrilvqns
    ikdkfeqalidrvkkiklgngfdadtemgpvistehrnkiesymdvakaegatiavggkr
    pdrddlkdglffeptvitncdtsmrivqeevfgpvvtvegfeteqeaiqlandsiyglag
    avfskdigkaqrvanklklgtvwindfhpyfaqapwggykqsgigrelgkegleeylvsk
    hiltntnpqlvnwfsk