PDB entry 4qn2

View 4qn2 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: BetB, structural genomics, NAD, NIAID, National Institute of Allergy and Infectious Diseases, CSGID, Rossmann fold, Center for Structural Genomics of Infectious Diseases, OXIDOREDUCTASE
Deposited on 2014-06-17, released 2014-07-02
The last revision prior to the SCOPe 2.07 freeze date was dated 2017-11-22, with a file datestamp of 2017-11-17.
Experiment type: XRAY
Resolution: 2.6 Å
R-factor: N/A
AEROSPACI score: 0.2 (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 (21-516)
      • expression tag (15-20)
      • engineered mutation (254)
    Domains in SCOPe 2.07: d4qn2a1, d4qn2a2
  • 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 (21-516)
      • engineered mutation (254)
    Domains in SCOPe 2.07: d4qn2b_
  • 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 (21-516)
      • engineered mutation (254)
    Domains in SCOPe 2.07: d4qn2c_
  • 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 (21-516)
      • engineered mutation (254)
    Domains in SCOPe 2.07: d4qn2d_
  • 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 (21-516)
      • engineered mutation (254)
    Domains in SCOPe 2.07: d4qn2e_
  • 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 (21-516)
      • engineered mutation (254)
    Domains in SCOPe 2.07: d4qn2f_
  • 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 (21-516)
      • engineered mutation (254)
    Domains in SCOPe 2.07: d4qn2g_
  • 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 (21-516)
      • engineered mutation (254)
    Domains in SCOPe 2.07: d4qn2h_
  • Heterogens: NAD, ACT, HOH

PDB Chain Sequences:

  • Chain 'A':
    Sequence, based on SEQRES records: (download)
    >4qn2A (A:)
    mgsshhhhhhssgrenlyfqgmellkhlsqrqyidgewvesankntrdiinpynqevift
    vsegtkedaerailaarrafesgewsqetaetrgkkvraiadkikehrealarletldtg
    ktleesyadmddihnvfmyfagladkdggemidspipdteskivkepvgvvtqitpwnyp
    llqaswkiapalatgcslvmkpseitplttirvfelmeevgfpkgtinlilgagsevgdv
    msghkevdlvsftgsietgkhimknaannvtnialelggknpniifddadfelavdqaln
    ggyfhagqvcsagsrilvqnsikdkfeqalidrvkkiklgngfdadtemgpvistehrnk
    iesymdvakaegatiavggkrpdrddlkdglffeptvitncdtsmrivqeevfgpvvtve
    gfeteqeaiqlandsiyglagavfskdigkaqrvanklklgtvwindfhpyfaqapwggy
    kqsgigrelgkegleeylvskhiltntnpqlvnwfsk
    

    Sequence, based on observed residues (ATOM records): (download)
    >4qn2A (A:)
    nlyfqgmellkhlsqrqyidgewvesankntrdiinpynqeviftvsegtkedaeraila
    arrafesgewsqetaetrgkkvraiadkikehrealarletldtgktleesyadmddihn
    vfmyfagladkdggemidspipdteskivkepvgvvtqitpwnypllqaswkiapalatg
    cslvmkpseitplttirvfelmeevgfpkgtinlilgagsevgdvmsghkevdlvsftgs
    ietgkhimknaannvtnialelggknpniifddadfelavdqalnggyfhagqvcsagsr
    ilvqnsikdkfeqalidrvkkiklgngfdadtemgpvistehrnkiesymdvakaegati
    avggkrpdrddlkdglffeptvitncdtsmrivqeevfgpvvtvegfeteqeaiqlands
    iyglagavfskdigkaqrvanklklgtvwindfhpyfaqapwggykqsgigrelgkegle
    eylvskhiltntnpqlvnwfsk
    

  • Chain 'B':
    Sequence, based on SEQRES records: (download)
    >4qn2B (B:)
    mgsshhhhhhssgrenlyfqgmellkhlsqrqyidgewvesankntrdiinpynqevift
    vsegtkedaerailaarrafesgewsqetaetrgkkvraiadkikehrealarletldtg
    ktleesyadmddihnvfmyfagladkdggemidspipdteskivkepvgvvtqitpwnyp
    llqaswkiapalatgcslvmkpseitplttirvfelmeevgfpkgtinlilgagsevgdv
    msghkevdlvsftgsietgkhimknaannvtnialelggknpniifddadfelavdqaln
    ggyfhagqvcsagsrilvqnsikdkfeqalidrvkkiklgngfdadtemgpvistehrnk
    iesymdvakaegatiavggkrpdrddlkdglffeptvitncdtsmrivqeevfgpvvtve
    gfeteqeaiqlandsiyglagavfskdigkaqrvanklklgtvwindfhpyfaqapwggy
    kqsgigrelgkegleeylvskhiltntnpqlvnwfsk
    

    Sequence, based on observed residues (ATOM records): (download)
    >4qn2B (B:)
    mellkhlsqrqyidgewvesankntrdiinpynqeviftvsegtkedaerailaarrafe
    sgewsqetaetrgkkvraiadkikehrealarletldtgktleesyadmddihnvfmyfa
    gladkdggemidspipdteskivkepvgvvtqitpwnypllqaswkiapalatgcslvmk
    pseitplttirvfelmeevgfpkgtinlilgagsevgdvmsghkevdlvsftgsietgkh
    imknaannvtnialelggknpniifddadfelavdqalnggyfhagqvcsagsrilvqns
    ikdkfeqalidrvkkiklgngfdadtemgpvistehrnkiesymdvakaegatiavggkr
    pdrddlkdglffeptvitncdtsmrivqeevfgpvvtvegfeteqeaiqlandsiyglag
    avfskdigkaqrvanklklgtvwindfhpyfaqapwggykqsgigrelgkegleeylvsk
    hiltntnpqlvnwfsk
    

  • Chain 'C':
    Sequence, based on SEQRES records: (download)
    >4qn2C (C:)
    mgsshhhhhhssgrenlyfqgmellkhlsqrqyidgewvesankntrdiinpynqevift
    vsegtkedaerailaarrafesgewsqetaetrgkkvraiadkikehrealarletldtg
    ktleesyadmddihnvfmyfagladkdggemidspipdteskivkepvgvvtqitpwnyp
    llqaswkiapalatgcslvmkpseitplttirvfelmeevgfpkgtinlilgagsevgdv
    msghkevdlvsftgsietgkhimknaannvtnialelggknpniifddadfelavdqaln
    ggyfhagqvcsagsrilvqnsikdkfeqalidrvkkiklgngfdadtemgpvistehrnk
    iesymdvakaegatiavggkrpdrddlkdglffeptvitncdtsmrivqeevfgpvvtve
    gfeteqeaiqlandsiyglagavfskdigkaqrvanklklgtvwindfhpyfaqapwggy
    kqsgigrelgkegleeylvskhiltntnpqlvnwfsk
    

    Sequence, based on observed residues (ATOM records): (download)
    >4qn2C (C:)
    mellkhlsqrqyidgewvesankntrdiinpynqeviftvsegtkedaerailaarrafe
    sgewsqetaetrgkkvraiadkikehrealarletldtgktleesyadmddihnvfmyfa
    gladkdggemidspipdteskivkepvgvvtqitpwnypllqaswkiapalatgcslvmk
    pseitplttirvfelmeevgfpkgtinlilgagsevgdvmsghkevdlvsftgsietgkh
    imknaannvtnialelggknpniifddadfelavdqalnggyfhagqvcsagsrilvqns
    ikdkfeqalidrvkkiklgngfdadtemgpvistehrnkiesymdvakaegatiavggkr
    pdrddlkdglffeptvitncdtsmrivqeevfgpvvtvegfeteqeaiqlandsiyglag
    avfskdigkaqrvanklklgtvwindfhpyfaqapwggykqsgigrelgkegleeylvsk
    hiltntnpqlvnwfsk
    

  • Chain 'D':
    Sequence, based on SEQRES records: (download)
    >4qn2D (D:)
    mgsshhhhhhssgrenlyfqgmellkhlsqrqyidgewvesankntrdiinpynqevift
    vsegtkedaerailaarrafesgewsqetaetrgkkvraiadkikehrealarletldtg
    ktleesyadmddihnvfmyfagladkdggemidspipdteskivkepvgvvtqitpwnyp
    llqaswkiapalatgcslvmkpseitplttirvfelmeevgfpkgtinlilgagsevgdv
    msghkevdlvsftgsietgkhimknaannvtnialelggknpniifddadfelavdqaln
    ggyfhagqvcsagsrilvqnsikdkfeqalidrvkkiklgngfdadtemgpvistehrnk
    iesymdvakaegatiavggkrpdrddlkdglffeptvitncdtsmrivqeevfgpvvtve
    gfeteqeaiqlandsiyglagavfskdigkaqrvanklklgtvwindfhpyfaqapwggy
    kqsgigrelgkegleeylvskhiltntnpqlvnwfsk
    

    Sequence, based on observed residues (ATOM records): (download)
    >4qn2D (D:)
    mellkhlsqrqyidgewvesankntrdiinpynqeviftvsegtkedaerailaarrafe
    sgewsqetaetrgkkvraiadkikehrealarletldtgktleesyadmddihnvfmyfa
    gladkdggemidspipdteskivkepvgvvtqitpwnypllqaswkiapalatgcslvmk
    pseitplttirvfelmeevgfpkgtinlilgagsevgdvmsghkevdlvsftgsietgkh
    imknaannvtnialelggknpniifddadfelavdqalnggyfhagqvcsagsrilvqns
    ikdkfeqalidrvkkiklgngfdadtemgpvistehrnkiesymdvakaegatiavggkr
    pdrddlkdglffeptvitncdtsmrivqeevfgpvvtvegfeteqeaiqlandsiyglag
    avfskdigkaqrvanklklgtvwindfhpyfaqapwggykqsgigrelgkegleeylvsk
    hiltntnpqlvnwfsk
    

  • Chain 'E':
    Sequence, based on SEQRES records: (download)
    >4qn2E (E:)
    mgsshhhhhhssgrenlyfqgmellkhlsqrqyidgewvesankntrdiinpynqevift
    vsegtkedaerailaarrafesgewsqetaetrgkkvraiadkikehrealarletldtg
    ktleesyadmddihnvfmyfagladkdggemidspipdteskivkepvgvvtqitpwnyp
    llqaswkiapalatgcslvmkpseitplttirvfelmeevgfpkgtinlilgagsevgdv
    msghkevdlvsftgsietgkhimknaannvtnialelggknpniifddadfelavdqaln
    ggyfhagqvcsagsrilvqnsikdkfeqalidrvkkiklgngfdadtemgpvistehrnk
    iesymdvakaegatiavggkrpdrddlkdglffeptvitncdtsmrivqeevfgpvvtve
    gfeteqeaiqlandsiyglagavfskdigkaqrvanklklgtvwindfhpyfaqapwggy
    kqsgigrelgkegleeylvskhiltntnpqlvnwfsk
    

    Sequence, based on observed residues (ATOM records): (download)
    >4qn2E (E:)
    mellkhlsqrqyidgewvesankntrdiinpynqeviftvsegtkedaerailaarrafe
    sgewsqetaetrgkkvraiadkikehrealarletldtgktleesyadmddihnvfmyfa
    gladkdggemidspipdteskivkepvgvvtqitpwnypllqaswkiapalatgcslvmk
    pseitplttirvfelmeevgfpkgtinlilgagsevgdvmsghkevdlvsftgsietgkh
    imknaannvtnialelggknpniifddadfelavdqalnggyfhagqvcsagsrilvqns
    ikdkfeqalidrvkkiklgngfdadtemgpvistehrnkiesymdvakaegatiavggkr
    pdrddlkdglffeptvitncdtsmrivqeevfgpvvtvegfeteqeaiqlandsiyglag
    avfskdigkaqrvanklklgtvwindfhpyfaqapwggykqsgigrelgkegleeylvsk
    hiltntnpqlvnwfsk
    

  • Chain 'F':
    Sequence, based on SEQRES records: (download)
    >4qn2F (F:)
    mgsshhhhhhssgrenlyfqgmellkhlsqrqyidgewvesankntrdiinpynqevift
    vsegtkedaerailaarrafesgewsqetaetrgkkvraiadkikehrealarletldtg
    ktleesyadmddihnvfmyfagladkdggemidspipdteskivkepvgvvtqitpwnyp
    llqaswkiapalatgcslvmkpseitplttirvfelmeevgfpkgtinlilgagsevgdv
    msghkevdlvsftgsietgkhimknaannvtnialelggknpniifddadfelavdqaln
    ggyfhagqvcsagsrilvqnsikdkfeqalidrvkkiklgngfdadtemgpvistehrnk
    iesymdvakaegatiavggkrpdrddlkdglffeptvitncdtsmrivqeevfgpvvtve
    gfeteqeaiqlandsiyglagavfskdigkaqrvanklklgtvwindfhpyfaqapwggy
    kqsgigrelgkegleeylvskhiltntnpqlvnwfsk
    

    Sequence, based on observed residues (ATOM records): (download)
    >4qn2F (F:)
    mellkhlsqrqyidgewvesankntrdiinpynqeviftvsegtkedaerailaarrafe
    sgewsqetaetrgkkvraiadkikehrealarletldtgktleesyadmddihnvfmyfa
    gladkdggemidspipdteskivkepvgvvtqitpwnypllqaswkiapalatgcslvmk
    pseitplttirvfelmeevgfpkgtinlilgagsevgdvmsghkevdlvsftgsietgkh
    imknaannvtnialelggknpniifddadfelavdqalnggyfhagqvcsagsrilvqns
    ikdkfeqalidrvkkiklgngfdadtemgpvistehrnkiesymdvakaegatiavggkr
    pdrddlkdglffeptvitncdtsmrivqeevfgpvvtvegfeteqeaiqlandsiyglag
    avfskdigkaqrvanklklgtvwindfhpyfaqapwggykqsgigrelgkegleeylvsk
    hiltntnpqlvnwfsk
    

  • Chain 'G':
    Sequence, based on SEQRES records: (download)
    >4qn2G (G:)
    mgsshhhhhhssgrenlyfqgmellkhlsqrqyidgewvesankntrdiinpynqevift
    vsegtkedaerailaarrafesgewsqetaetrgkkvraiadkikehrealarletldtg
    ktleesyadmddihnvfmyfagladkdggemidspipdteskivkepvgvvtqitpwnyp
    llqaswkiapalatgcslvmkpseitplttirvfelmeevgfpkgtinlilgagsevgdv
    msghkevdlvsftgsietgkhimknaannvtnialelggknpniifddadfelavdqaln
    ggyfhagqvcsagsrilvqnsikdkfeqalidrvkkiklgngfdadtemgpvistehrnk
    iesymdvakaegatiavggkrpdrddlkdglffeptvitncdtsmrivqeevfgpvvtve
    gfeteqeaiqlandsiyglagavfskdigkaqrvanklklgtvwindfhpyfaqapwggy
    kqsgigrelgkegleeylvskhiltntnpqlvnwfsk
    

    Sequence, based on observed residues (ATOM records): (download)
    >4qn2G (G:)
    mellkhlsqrqyidgewvesankntrdiinpynqeviftvsegtkedaerailaarrafe
    sgewsqetaetrgkkvraiadkikehrealarletldtgktleesyadmddihnvfmyfa
    gladkdggemidspipdteskivkepvgvvtqitpwnypllqaswkiapalatgcslvmk
    pseitplttirvfelmeevgfpkgtinlilgagsevgdvmsghkevdlvsftgsietgkh
    imknaannvtnialelggknpniifddadfelavdqalnggyfhagqvcsagsrilvqns
    ikdkfeqalidrvkkiklgngfdadtemgpvistehrnkiesymdvakaegatiavggkr
    pdrddlkdglffeptvitncdtsmrivqeevfgpvvtvegfeteqeaiqlandsiyglag
    avfskdigkaqrvanklklgtvwindfhpyfaqapwggykqsgigrelgkegleeylvsk
    hiltntnpqlvnwfsk
    

  • Chain 'H':
    Sequence, based on SEQRES records: (download)
    >4qn2H (H:)
    mgsshhhhhhssgrenlyfqgmellkhlsqrqyidgewvesankntrdiinpynqevift
    vsegtkedaerailaarrafesgewsqetaetrgkkvraiadkikehrealarletldtg
    ktleesyadmddihnvfmyfagladkdggemidspipdteskivkepvgvvtqitpwnyp
    llqaswkiapalatgcslvmkpseitplttirvfelmeevgfpkgtinlilgagsevgdv
    msghkevdlvsftgsietgkhimknaannvtnialelggknpniifddadfelavdqaln
    ggyfhagqvcsagsrilvqnsikdkfeqalidrvkkiklgngfdadtemgpvistehrnk
    iesymdvakaegatiavggkrpdrddlkdglffeptvitncdtsmrivqeevfgpvvtve
    gfeteqeaiqlandsiyglagavfskdigkaqrvanklklgtvwindfhpyfaqapwggy
    kqsgigrelgkegleeylvskhiltntnpqlvnwfsk
    

    Sequence, based on observed residues (ATOM records): (download)
    >4qn2H (H:)
    mellkhlsqrqyidgewvesankntrdiinpynqeviftvsegtkedaerailaarrafe
    sgewsqetaetrgkkvraiadkikehrealarletldtgktleesyadmddihnvfmyfa
    gladkdggemidspipdteskivkepvgvvtqitpwnypllqaswkiapalatgcslvmk
    pseitplttirvfelmeevgfpkgtinlilgagsevgdvmsghkevdlvsftgsietgkh
    imknaannvtnialelggknpniifddadfelavdqalnggyfhagqvcsagsrilvqns
    ikdkfeqalidrvkkiklgngfdadtemgpvistehrnkiesymdvakaegatiavggkr
    pdrddlkdglffeptvitncdtsmrivqeevfgpvvtvegfeteqeaiqlandsiyglag
    avfskdigkaqrvanklklgtvwindfhpyfaqapwggykqsgigrelgkegleeylvsk
    hiltntnpqlvnwfsk