PDB entry 4zwl

View 4zwl on RCSB PDB site
Description: 2.60 Angstrom resolution crystal structure of betaine aldehyde dehydrogenase (betB) H448F/Y450L double mutant from Staphylococcus aureus 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 2015-05-19, released 2015-05-27
The last revision prior to the SCOPe 2.07 freeze date was dated 2015-05-27, with a file datestamp of 2015-05-22.
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 (strain COL) [TaxId:93062]
    Gene: betB, SACOL2628
    Database cross-references and differences (RAF-indexed):
    • Uniprot Q5HCU0 (21-516)
      • expression tag (18-20)
      • engineered mutation (468)
      • engineered mutation (470)
    Domains in SCOPe 2.07: d4zwla1, d4zwla2
  • Chain 'B':
    Compound: Betaine-aldehyde dehydrogenase
    Species: Staphylococcus aureus (strain COL) [TaxId:93062]
    Gene: betB, SACOL2628
    Database cross-references and differences (RAF-indexed):
    • Uniprot Q5HCU0 (21-516)
      • expression tag (18-20)
      • engineered mutation (468)
      • engineered mutation (470)
    Domains in SCOPe 2.07: d4zwlb1, d4zwlb2
  • Chain 'C':
    Compound: Betaine-aldehyde dehydrogenase
    Species: Staphylococcus aureus (strain COL) [TaxId:93062]
    Gene: betB, SACOL2628
    Database cross-references and differences (RAF-indexed):
    • Uniprot Q5HCU0 (21-516)
      • expression tag (18-20)
      • engineered mutation (468)
      • engineered mutation (470)
    Domains in SCOPe 2.07: d4zwlc1, d4zwlc2
  • Chain 'D':
    Compound: Betaine-aldehyde dehydrogenase
    Species: Staphylococcus aureus (strain COL) [TaxId:93062]
    Gene: betB, SACOL2628
    Database cross-references and differences (RAF-indexed):
    • Uniprot Q5HCU0 (21-516)
      • expression tag (19-20)
      • engineered mutation (468)
      • engineered mutation (470)
    Domains in SCOPe 2.07: d4zwld1, d4zwld2
  • Chain 'E':
    Compound: Betaine-aldehyde dehydrogenase
    Species: Staphylococcus aureus (strain COL) [TaxId:93062]
    Gene: betB, SACOL2628
    Database cross-references and differences (RAF-indexed):
    • Uniprot Q5HCU0 (21-516)
      • engineered mutation (468)
      • engineered mutation (470)
    Domains in SCOPe 2.07: d4zwle_
  • Chain 'F':
    Compound: Betaine-aldehyde dehydrogenase
    Species: Staphylococcus aureus (strain COL) [TaxId:93062]
    Gene: betB, SACOL2628
    Database cross-references and differences (RAF-indexed):
    • Uniprot Q5HCU0 (21-516)
      • engineered mutation (468)
      • engineered mutation (470)
    Domains in SCOPe 2.07: d4zwlf_
  • Chain 'G':
    Compound: Betaine-aldehyde dehydrogenase
    Species: Staphylococcus aureus (strain COL) [TaxId:93062]
    Gene: betB, SACOL2628
    Database cross-references and differences (RAF-indexed):
    • Uniprot Q5HCU0 (21-516)
      • engineered mutation (468)
      • engineered mutation (470)
    Domains in SCOPe 2.07: d4zwlg_
  • Chain 'H':
    Compound: Betaine-aldehyde dehydrogenase
    Species: Staphylococcus aureus (strain COL) [TaxId:93062]
    Gene: betB, SACOL2628
    Database cross-references and differences (RAF-indexed):
    • Uniprot Q5HCU0 (21-516)
      • engineered mutation (468)
      • engineered mutation (470)
    Domains in SCOPe 2.07: d4zwlh_
  • Heterogens: NAD, SO4, HOH

PDB Chain Sequences:

  • Chain 'A':
    Sequence, based on SEQRES records: (download)
    >4zwlA (A:)
    mgsshhhhhhssgrenlyfqgmellkhlsqrqyidgewvesankntrdiinpynqevift
    vsegtkedaerailaarrafesgewsqetaetrgkkvraiadkikehrealarletldtg
    ktleesyadmddihnvfmyfagladkdggemidspipdteskivkepvgvvtqitpwnyp
    llqaswkiapalatgcslvmkpseitplttirvfelmeevgfpkgtinlilgagsevgdv
    msghkevdlvsftggietgkhimknaannvtnialelggknpniifddadfelavdqaln
    ggyfhagqvcsagsrilvqnsikdkfeqalidrvkkiklgngfdadtemgpvistehrnk
    iesymdvakaegatiavggkrpdrddlkdglffeptvitncdtsmrivqeevfgpvvtve
    gfeteqeaiqlandsiyglagavfskdigkaqrvanklklgtvwindffplfaqapwggy
    kqsgigrelgkegleeylvskhiltntnpqlvnwfsk
    

    Sequence, based on observed residues (ATOM records): (download)
    >4zwlA (A:)
    fqgmellkhlsqrqyidgewvesankntrdiinpynqeviftvsegtkedaerailaarr
    afesgewsqetaetrgkkvraiadkikehrealarletldtgktleesyadmddihnvfm
    yfagladkdggemidspipdteskivkepvgvvtqitpwnypllqaswkiapalatgcsl
    vmkpseitplttirvfelmeevgfpkgtinlilgagsevgdvmsghkevdlvsftggiet
    gkhimknaannvtnialelggknpniifddadfelavdqalnggyfhagqvcsagsrilv
    qnsikdkfeqalidrvkkiklgngfdadtemgpvistehrnkiesymdvakaegatiavg
    gkrpdrddlkdglffeptvitncdtsmrivqeevfgpvvtvegfeteqeaiqlandsiyg
    lagavfskdigkaqrvanklklgtvwindffplfaqapwggykqsgigrelgkegleeyl
    vskhiltntnpqlvnwfsk
    

  • Chain 'B':
    Sequence, based on SEQRES records: (download)
    >4zwlB (B:)
    mgsshhhhhhssgrenlyfqgmellkhlsqrqyidgewvesankntrdiinpynqevift
    vsegtkedaerailaarrafesgewsqetaetrgkkvraiadkikehrealarletldtg
    ktleesyadmddihnvfmyfagladkdggemidspipdteskivkepvgvvtqitpwnyp
    llqaswkiapalatgcslvmkpseitplttirvfelmeevgfpkgtinlilgagsevgdv
    msghkevdlvsftggietgkhimknaannvtnialelggknpniifddadfelavdqaln
    ggyfhagqvcsagsrilvqnsikdkfeqalidrvkkiklgngfdadtemgpvistehrnk
    iesymdvakaegatiavggkrpdrddlkdglffeptvitncdtsmrivqeevfgpvvtve
    gfeteqeaiqlandsiyglagavfskdigkaqrvanklklgtvwindffplfaqapwggy
    kqsgigrelgkegleeylvskhiltntnpqlvnwfsk
    

    Sequence, based on observed residues (ATOM records): (download)
    >4zwlB (B:)
    fqgmellkhlsqrqyidgewvesankntrdiinpynqeviftvsegtkedaerailaarr
    afesgewsqetaetrgkkvraiadkikehrealarletldtgktleesyadmddihnvfm
    yfagladkdggemidspipdteskivkepvgvvtqitpwnypllqaswkiapalatgcsl
    vmkpseitplttirvfelmeevgfpkgtinlilgagsevgdvmsghkevdlvsftggiet
    gkhimknaannvtnialelggknpniifddadfelavdqalnggyfhagqvcsagsrilv
    qnsikdkfeqalidrvkkiklgngfdadtemgpvistehrnkiesymdvakaegatiavg
    gkrpdrddlkdglffeptvitncdtsmrivqeevfgpvvtvegfeteqeaiqlandsiyg
    lagavfskdigkaqrvanklklgtvwindffplfaqapwggykqsgigrelgkegleeyl
    vskhiltntnpqlvnwfsk
    

  • Chain 'C':
    Sequence, based on SEQRES records: (download)
    >4zwlC (C:)
    mgsshhhhhhssgrenlyfqgmellkhlsqrqyidgewvesankntrdiinpynqevift
    vsegtkedaerailaarrafesgewsqetaetrgkkvraiadkikehrealarletldtg
    ktleesyadmddihnvfmyfagladkdggemidspipdteskivkepvgvvtqitpwnyp
    llqaswkiapalatgcslvmkpseitplttirvfelmeevgfpkgtinlilgagsevgdv
    msghkevdlvsftggietgkhimknaannvtnialelggknpniifddadfelavdqaln
    ggyfhagqvcsagsrilvqnsikdkfeqalidrvkkiklgngfdadtemgpvistehrnk
    iesymdvakaegatiavggkrpdrddlkdglffeptvitncdtsmrivqeevfgpvvtve
    gfeteqeaiqlandsiyglagavfskdigkaqrvanklklgtvwindffplfaqapwggy
    kqsgigrelgkegleeylvskhiltntnpqlvnwfsk
    

    Sequence, based on observed residues (ATOM records): (download)
    >4zwlC (C:)
    fqgmellkhlsqrqyidgewvesankntrdiinpynqeviftvsegtkedaerailaarr
    afesgewsqetaetrgkkvraiadkikehrealarletldtgktleesyadmddihnvfm
    yfagladkdggemidspipdteskivkepvgvvtqitpwnypllqaswkiapalatgcsl
    vmkpseitplttirvfelmeevgfpkgtinlilgagsevgdvmsghkevdlvsftggiet
    gkhimknaannvtnialelggknpniifddadfelavdqalnggyfhagqvcsagsrilv
    qnsikdkfeqalidrvkkiklgngfdadtemgpvistehrnkiesymdvakaegatiavg
    gkrpdrddlkdglffeptvitncdtsmrivqeevfgpvvtvegfeteqeaiqlandsiyg
    lagavfskdigkaqrvanklklgtvwindffplfaqapwggykqsgigrelgkegleeyl
    vskhiltntnpqlvnwfsk
    

  • Chain 'D':
    Sequence, based on SEQRES records: (download)
    >4zwlD (D:)
    mgsshhhhhhssgrenlyfqgmellkhlsqrqyidgewvesankntrdiinpynqevift
    vsegtkedaerailaarrafesgewsqetaetrgkkvraiadkikehrealarletldtg
    ktleesyadmddihnvfmyfagladkdggemidspipdteskivkepvgvvtqitpwnyp
    llqaswkiapalatgcslvmkpseitplttirvfelmeevgfpkgtinlilgagsevgdv
    msghkevdlvsftggietgkhimknaannvtnialelggknpniifddadfelavdqaln
    ggyfhagqvcsagsrilvqnsikdkfeqalidrvkkiklgngfdadtemgpvistehrnk
    iesymdvakaegatiavggkrpdrddlkdglffeptvitncdtsmrivqeevfgpvvtve
    gfeteqeaiqlandsiyglagavfskdigkaqrvanklklgtvwindffplfaqapwggy
    kqsgigrelgkegleeylvskhiltntnpqlvnwfsk
    

    Sequence, based on observed residues (ATOM records): (download)
    >4zwlD (D:)
    qgmellkhlsqrqyidgewvesankntrdiinpynqeviftvsegtkedaerailaarra
    fesgewsqetaetrgkkvraiadkikehrealarletldtgktleesyadmddihnvfmy
    fagladkdggemidspipdteskivkepvgvvtqitpwnypllqaswkiapalatgcslv
    mkpseitplttirvfelmeevgfpkgtinlilgagsevgdvmsghkevdlvsftggietg
    khimknaannvtnialelggknpniifddadfelavdqalnggyfhagqvcsagsrilvq
    nsikdkfeqalidrvkkiklgngfdadtemgpvistehrnkiesymdvakaegatiavgg
    krpdrddlkdglffeptvitncdtsmrivqeevfgpvvtvegfeteqeaiqlandsiygl
    agavfskdigkaqrvanklklgtvwindffplfaqapwggykqsgigrelgkegleeylv
    skhiltntnpqlvnwfsk
    

  • Chain 'E':
    Sequence, based on SEQRES records: (download)
    >4zwlE (E:)
    mgsshhhhhhssgrenlyfqgmellkhlsqrqyidgewvesankntrdiinpynqevift
    vsegtkedaerailaarrafesgewsqetaetrgkkvraiadkikehrealarletldtg
    ktleesyadmddihnvfmyfagladkdggemidspipdteskivkepvgvvtqitpwnyp
    llqaswkiapalatgcslvmkpseitplttirvfelmeevgfpkgtinlilgagsevgdv
    msghkevdlvsftggietgkhimknaannvtnialelggknpniifddadfelavdqaln
    ggyfhagqvcsagsrilvqnsikdkfeqalidrvkkiklgngfdadtemgpvistehrnk
    iesymdvakaegatiavggkrpdrddlkdglffeptvitncdtsmrivqeevfgpvvtve
    gfeteqeaiqlandsiyglagavfskdigkaqrvanklklgtvwindffplfaqapwggy
    kqsgigrelgkegleeylvskhiltntnpqlvnwfsk
    

    Sequence, based on observed residues (ATOM records): (download)
    >4zwlE (E:)
    mellkhlsqrqyidgewvesankntrdiinpynqeviftvsegtkedaerailaarrafe
    sgewsqetaetrgkkvraiadkikehrealarletldtgktleesyadmddihnvfmyfa
    gladkdggemidspipdteskivkepvgvvtqitpwnypllqaswkiapalatgcslvmk
    pseitplttirvfelmeevgfpkgtinlilgagsevgdvmsghkevdlvsftggietgkh
    imknaannvtnialelggknpniifddadfelavdqalnggyfhagqvcsagsrilvqns
    ikdkfeqalidrvkkiklgngfdadtemgpvistehrnkiesymdvakaegatiavggkr
    pdrddlkdglffeptvitncdtsmrivqeevfgpvvtvegfeteqeaiqlandsiyglag
    avfskdigkaqrvanklklgtvwindffplfaqapwggykqsgigrelgkegleeylvsk
    hiltntnpqlvnwfsk
    

  • Chain 'F':
    Sequence, based on SEQRES records: (download)
    >4zwlF (F:)
    mgsshhhhhhssgrenlyfqgmellkhlsqrqyidgewvesankntrdiinpynqevift
    vsegtkedaerailaarrafesgewsqetaetrgkkvraiadkikehrealarletldtg
    ktleesyadmddihnvfmyfagladkdggemidspipdteskivkepvgvvtqitpwnyp
    llqaswkiapalatgcslvmkpseitplttirvfelmeevgfpkgtinlilgagsevgdv
    msghkevdlvsftggietgkhimknaannvtnialelggknpniifddadfelavdqaln
    ggyfhagqvcsagsrilvqnsikdkfeqalidrvkkiklgngfdadtemgpvistehrnk
    iesymdvakaegatiavggkrpdrddlkdglffeptvitncdtsmrivqeevfgpvvtve
    gfeteqeaiqlandsiyglagavfskdigkaqrvanklklgtvwindffplfaqapwggy
    kqsgigrelgkegleeylvskhiltntnpqlvnwfsk
    

    Sequence, based on observed residues (ATOM records): (download)
    >4zwlF (F:)
    mellkhlsqrqyidgewvesankntrdiinpynqeviftvsegtkedaerailaarrafe
    sgewsqetaetrgkkvraiadkikehrealarletldtgktleesyadmddihnvfmyfa
    gladkdggemidspipdteskivkepvgvvtqitpwnypllqaswkiapalatgcslvmk
    pseitplttirvfelmeevgfpkgtinlilgagsevgdvmsghkevdlvsftggietgkh
    imknaannvtnialelggknpniifddadfelavdqalnggyfhagqvcsagsrilvqns
    ikdkfeqalidrvkkiklgngfdadtemgpvistehrnkiesymdvakaegatiavggkr
    pdrddlkdglffeptvitncdtsmrivqeevfgpvvtvegfeteqeaiqlandsiyglag
    avfskdigkaqrvanklklgtvwindffplfaqapwggykqsgigrelgkegleeylvsk
    hiltntnpqlvnwfsk
    

  • Chain 'G':
    Sequence, based on SEQRES records: (download)
    >4zwlG (G:)
    mgsshhhhhhssgrenlyfqgmellkhlsqrqyidgewvesankntrdiinpynqevift
    vsegtkedaerailaarrafesgewsqetaetrgkkvraiadkikehrealarletldtg
    ktleesyadmddihnvfmyfagladkdggemidspipdteskivkepvgvvtqitpwnyp
    llqaswkiapalatgcslvmkpseitplttirvfelmeevgfpkgtinlilgagsevgdv
    msghkevdlvsftggietgkhimknaannvtnialelggknpniifddadfelavdqaln
    ggyfhagqvcsagsrilvqnsikdkfeqalidrvkkiklgngfdadtemgpvistehrnk
    iesymdvakaegatiavggkrpdrddlkdglffeptvitncdtsmrivqeevfgpvvtve
    gfeteqeaiqlandsiyglagavfskdigkaqrvanklklgtvwindffplfaqapwggy
    kqsgigrelgkegleeylvskhiltntnpqlvnwfsk
    

    Sequence, based on observed residues (ATOM records): (download)
    >4zwlG (G:)
    mellkhlsqrqyidgewvesankntrdiinpynqeviftvsegtkedaerailaarrafe
    sgewsqetaetrgkkvraiadkikehrealarletldtgktleesyadmddihnvfmyfa
    gladkdggemidspipdteskivkepvgvvtqitpwnypllqaswkiapalatgcslvmk
    pseitplttirvfelmeevgfpkgtinlilgagsevgdvmsghkevdlvsftggietgkh
    imknaannvtnialelggknpniifddadfelavdqalnggyfhagqvcsagsrilvqns
    ikdkfeqalidrvkkiklgngfdadtemgpvistehrnkiesymdvakaegatiavggkr
    pdrddlkdglffeptvitncdtsmrivqeevfgpvvtvegfeteqeaiqlandsiyglag
    avfskdigkaqrvanklklgtvwindffplfaqapwggykqsgigrelgkegleeylvsk
    hiltntnpqlvnwfsk
    

  • Chain 'H':
    Sequence, based on SEQRES records: (download)
    >4zwlH (H:)
    mgsshhhhhhssgrenlyfqgmellkhlsqrqyidgewvesankntrdiinpynqevift
    vsegtkedaerailaarrafesgewsqetaetrgkkvraiadkikehrealarletldtg
    ktleesyadmddihnvfmyfagladkdggemidspipdteskivkepvgvvtqitpwnyp
    llqaswkiapalatgcslvmkpseitplttirvfelmeevgfpkgtinlilgagsevgdv
    msghkevdlvsftggietgkhimknaannvtnialelggknpniifddadfelavdqaln
    ggyfhagqvcsagsrilvqnsikdkfeqalidrvkkiklgngfdadtemgpvistehrnk
    iesymdvakaegatiavggkrpdrddlkdglffeptvitncdtsmrivqeevfgpvvtve
    gfeteqeaiqlandsiyglagavfskdigkaqrvanklklgtvwindffplfaqapwggy
    kqsgigrelgkegleeylvskhiltntnpqlvnwfsk
    

    Sequence, based on observed residues (ATOM records): (download)
    >4zwlH (H:)
    mellkhlsqrqyidgewvesankntrdiinpynqeviftvsegtkedaerailaarrafe
    sgewsqetaetrgkkvraiadkikehrealarletldtgktleesyadmddihnvfmyfa
    gladkdggemidspipdteskivkepvgvvtqitpwnypllqaswkiapalatgcslvmk
    pseitplttirvfelmeevgfpkgtinlilgagsevgdvmsghkevdlvsftggietgkh
    imknaannvtnialelggknpniifddadfelavdqalnggyfhagqvcsagsrilvqns
    ikdkfeqalidrvkkiklgngfdadtemgpvistehrnkiesymdvakaegatiavggkr
    pdrddlkdglffeptvitncdtsmrivqeevfgpvvtvegfeteqeaiqlandsiyglag
    avfskdigkaqrvanklklgtvwindffplfaqapwggykqsgigrelgkegleeylvsk
    hiltntnpqlvnwfsk