PDB entry 5dib

View 5dib on RCSB PDB site
Description: 2.25 Angstrom resolution crystal structure of betaine aldehyde dehydrogenase (betB) Y450L point mutant from Staphylococcus aureus in complex with NAD+ and BME-modified 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 2015-08-31, released 2015-10-14
The last revision prior to the SCOPe 2.07 freeze date was dated 2015-10-14, with a file datestamp of 2015-10-09.
Experiment type: XRAY
Resolution: 2.25 Å
R-factor: N/A
AEROSPACI score: 0.27 (click here for full SPACI score report)

Chains and heterogens:

  • Chain 'A':
    Compound: betaine aldehyde dehydrogenase
    Species: Staphylococcus aureus [TaxId:1280]
    Gene: gbsA, CH51_13935, ERS157365_02065, ERS157366_01277, ERS157367_01590, ERS157368_01276, ERS157369_01327, ERS157370_01780, ERS157371_01447, ERS157372_01660, ERS157373_01815, ERS157374_00943, ERS157376_02019, ERS157379_02102, ERS157380_01277, ERS157381_01481, ERS157382_01327, ERS157383_01276, ERS157384_01683, ERS157385_01328, ERS157386_01590, ERS157387_01983, ERS157388_01278, ERS157389_01857, ERS157390_01571, ERS157391_01874, ERS157393_01280, ERS157394_01487, ERS157395_01059, ERS157409_01038, ERS195389_01428, ERS195391_02004, ERS445052_00785
    Database cross-references and differences (RAF-indexed):
    • Uniprot Q9L4P8 (21-516)
      • initiating methionine (0)
      • expression tag (20)
      • engineered mutation (470)
    Domains in SCOPe 2.07: d5diba1
  • Chain 'B':
    Compound: betaine aldehyde dehydrogenase
    Species: Staphylococcus aureus [TaxId:1280]
    Gene: gbsA, CH51_13935, ERS157365_02065, ERS157366_01277, ERS157367_01590, ERS157368_01276, ERS157369_01327, ERS157370_01780, ERS157371_01447, ERS157372_01660, ERS157373_01815, ERS157374_00943, ERS157376_02019, ERS157379_02102, ERS157380_01277, ERS157381_01481, ERS157382_01327, ERS157383_01276, ERS157384_01683, ERS157385_01328, ERS157386_01590, ERS157387_01983, ERS157388_01278, ERS157389_01857, ERS157390_01571, ERS157391_01874, ERS157393_01280, ERS157394_01487, ERS157395_01059, ERS157409_01038, ERS195389_01428, ERS195391_02004, ERS445052_00785
    Database cross-references and differences (RAF-indexed):
    • Uniprot Q9L4P8 (Start-516)
      • initiating methionine (0)
      • engineered mutation (470)
    Domains in SCOPe 2.07: d5dibb1
  • Chain 'C':
    Compound: betaine aldehyde dehydrogenase
    Species: Staphylococcus aureus [TaxId:1280]
    Gene: gbsA, CH51_13935, ERS157365_02065, ERS157366_01277, ERS157367_01590, ERS157368_01276, ERS157369_01327, ERS157370_01780, ERS157371_01447, ERS157372_01660, ERS157373_01815, ERS157374_00943, ERS157376_02019, ERS157379_02102, ERS157380_01277, ERS157381_01481, ERS157382_01327, ERS157383_01276, ERS157384_01683, ERS157385_01328, ERS157386_01590, ERS157387_01983, ERS157388_01278, ERS157389_01857, ERS157390_01571, ERS157391_01874, ERS157393_01280, ERS157394_01487, ERS157395_01059, ERS157409_01038, ERS195389_01428, ERS195391_02004, ERS445052_00785
    Database cross-references and differences (RAF-indexed):
    • Uniprot Q9L4P8 (21-516)
      • initiating methionine (0)
      • expression tag (1)
      • engineered mutation (470)
    Domains in SCOPe 2.07: d5dibc1
  • Chain 'D':
    Compound: betaine aldehyde dehydrogenase
    Species: Staphylococcus aureus [TaxId:1280]
    Gene: gbsA, CH51_13935, ERS157365_02065, ERS157366_01277, ERS157367_01590, ERS157368_01276, ERS157369_01327, ERS157370_01780, ERS157371_01447, ERS157372_01660, ERS157373_01815, ERS157374_00943, ERS157376_02019, ERS157379_02102, ERS157380_01277, ERS157381_01481, ERS157382_01327, ERS157383_01276, ERS157384_01683, ERS157385_01328, ERS157386_01590, ERS157387_01983, ERS157388_01278, ERS157389_01857, ERS157390_01571, ERS157391_01874, ERS157393_01280, ERS157394_01487, ERS157395_01059, ERS157409_01038, ERS195389_01428, ERS195391_02004, ERS445052_00785
    Database cross-references and differences (RAF-indexed):
    • Uniprot Q9L4P8 (Start-516)
      • initiating methionine (0)
      • engineered mutation (470)
    Domains in SCOPe 2.07: d5dibd1
  • Heterogens: NAD, NA, EPE, HOH

PDB Chain Sequences:

  • Chain 'A':
    Sequence, based on SEQRES records: (download)
    >5dibA (A:)
    mgsshhhhhhssgrenlyfqgmellkhlsqrqyidgewvesankntrdiinpynqevift
    vsegtkedaerailaarrafesgewsqetaetrgkkvraiadkikehrealarletldtg
    ktleesyadmddihnvfmyfagladkdggemidspipdteskivkepvgvvtqitpwnyp
    llqaswkiapalatgcslvmkpseitplttirvfelmeevgfpkgtinlilgagsevgdv
    msghkevdlvsftggietgkhimknaannvtnialelggknpniifddadfelavdqaln
    ggyfhagqvcsagsrilvqnsikdkfeqalidrvkkiklgngfdadtemgpvistehrnk
    iesymdvakaegatiavggkrpdrddlkdglffeptvitncdtsmrivqeevfgpvvtve
    gfeteqeaiqlandsiyglagavfskdigkaqrvanklklgtvwindfhplfaqapwggy
    kqsgigrelgkegleeylvskhiltntnpqlvnwfsk
    

    Sequence, based on observed residues (ATOM records): (download)
    >5dibA (A:)
    mgmellkhlsqrqyidgewvesankntrdiinpynqeviftvsegtkedaerailaarra
    fesgewsqetaetrgkkvraiadkikehrealarletldtgktleesyadmddihnvfmy
    fagladkdggemidspipdteskivkepvgvvtqitpwnypllqaswkiapalatgcslv
    mkpseitplttirvfelmeevgfpkgtinlilgagsevgdvmsghkevdlvsftggietg
    khimknaannvtnialelggknpniifddadfelavdqalnggyfhagqvcsagsrilvq
    nsikdkfeqalidrvkkiklgngfdadtemgpvistehrnkiesymdvakaegatiavgg
    krpdrddlkdglffeptvitncdtsmrivqeevfgpvvtvegfeteqeaiqlandsiygl
    agavfskdigkaqrvanklklgtvwindfhplfaqapwggykqsgigrelgkegleeylv
    skhiltntnpqlvnwfsk
    

  • Chain 'B':
    Sequence, based on SEQRES records: (download)
    >5dibB (B:)
    mgsshhhhhhssgrenlyfqgmellkhlsqrqyidgewvesankntrdiinpynqevift
    vsegtkedaerailaarrafesgewsqetaetrgkkvraiadkikehrealarletldtg
    ktleesyadmddihnvfmyfagladkdggemidspipdteskivkepvgvvtqitpwnyp
    llqaswkiapalatgcslvmkpseitplttirvfelmeevgfpkgtinlilgagsevgdv
    msghkevdlvsftggietgkhimknaannvtnialelggknpniifddadfelavdqaln
    ggyfhagqvcsagsrilvqnsikdkfeqalidrvkkiklgngfdadtemgpvistehrnk
    iesymdvakaegatiavggkrpdrddlkdglffeptvitncdtsmrivqeevfgpvvtve
    gfeteqeaiqlandsiyglagavfskdigkaqrvanklklgtvwindfhplfaqapwggy
    kqsgigrelgkegleeylvskhiltntnpqlvnwfsk
    

    Sequence, based on observed residues (ATOM records): (download)
    >5dibB (B:)
    mellkhlsqrqyidgewvesankntrdiinpynqeviftvsegtkedaerailaarrafe
    sgewsqetaetrgkkvraiadkikehrealarletldtgktleesyadmddihnvfmyfa
    gladkdggemidspipdteskivkepvgvvtqitpwnypllqaswkiapalatgcslvmk
    pseitplttirvfelmeevgfpkgtinlilgagsevgdvmsghkevdlvsftggietgkh
    imknaannvtnialelggknpniifddadfelavdqalnggyfhagqvcsagsrilvqns
    ikdkfeqalidrvkkiklgngfdadtemgpvistehrnkiesymdvakaegatiavggkr
    pdrddlkdglffeptvitncdtsmrivqeevfgpvvtvegfeteqeaiqlandsiyglag
    avfskdigkaqrvanklklgtvwindfhplfaqapwggykqsgigrelgkegleeylvsk
    hiltntnpqlvnwfsk
    

  • Chain 'C':
    Sequence, based on SEQRES records: (download)
    >5dibC (C:)
    mgsshhhhhhssgrenlyfqgmellkhlsqrqyidgewvesankntrdiinpynqevift
    vsegtkedaerailaarrafesgewsqetaetrgkkvraiadkikehrealarletldtg
    ktleesyadmddihnvfmyfagladkdggemidspipdteskivkepvgvvtqitpwnyp
    llqaswkiapalatgcslvmkpseitplttirvfelmeevgfpkgtinlilgagsevgdv
    msghkevdlvsftggietgkhimknaannvtnialelggknpniifddadfelavdqaln
    ggyfhagqvcsagsrilvqnsikdkfeqalidrvkkiklgngfdadtemgpvistehrnk
    iesymdvakaegatiavggkrpdrddlkdglffeptvitncdtsmrivqeevfgpvvtve
    gfeteqeaiqlandsiyglagavfskdigkaqrvanklklgtvwindfhplfaqapwggy
    kqsgigrelgkegleeylvskhiltntnpqlvnwfsk
    

    Sequence, based on observed residues (ATOM records): (download)
    >5dibC (C:)
    mgmellkhlsqrqyidgewvesankntrdiinpynqeviftvsegtkedaerailaarra
    fesgewsqetaetrgkkvraiadkikehrealarletldtgktleesyadmddihnvfmy
    fagladkdggemidspipdteskivkepvgvvtqitpwnypllqaswkiapalatgcslv
    mkpseitplttirvfelmeevgfpkgtinlilgagsevgdvmsghkevdlvsftggietg
    khimknaannvtnialelggknpniifddadfelavdqalnggyfhagqvcsagsrilvq
    nsikdkfeqalidrvkkiklgngfdadtemgpvistehrnkiesymdvakaegatiavgg
    krpdrddlkdglffeptvitncdtsmrivqeevfgpvvtvegfeteqeaiqlandsiygl
    agavfskdigkaqrvanklklgtvwindfhplfaqapwggykqsgigrelgkegleeylv
    skhiltntnpqlvnwfsk
    

  • Chain 'D':
    Sequence, based on SEQRES records: (download)
    >5dibD (D:)
    mgsshhhhhhssgrenlyfqgmellkhlsqrqyidgewvesankntrdiinpynqevift
    vsegtkedaerailaarrafesgewsqetaetrgkkvraiadkikehrealarletldtg
    ktleesyadmddihnvfmyfagladkdggemidspipdteskivkepvgvvtqitpwnyp
    llqaswkiapalatgcslvmkpseitplttirvfelmeevgfpkgtinlilgagsevgdv
    msghkevdlvsftggietgkhimknaannvtnialelggknpniifddadfelavdqaln
    ggyfhagqvcsagsrilvqnsikdkfeqalidrvkkiklgngfdadtemgpvistehrnk
    iesymdvakaegatiavggkrpdrddlkdglffeptvitncdtsmrivqeevfgpvvtve
    gfeteqeaiqlandsiyglagavfskdigkaqrvanklklgtvwindfhplfaqapwggy
    kqsgigrelgkegleeylvskhiltntnpqlvnwfsk
    

    Sequence, based on observed residues (ATOM records): (download)
    >5dibD (D:)
    mellkhlsqrqyidgewvesankntrdiinpynqeviftvsegtkedaerailaarrafe
    sgewsqetaetrgkkvraiadkikehrealarletldtgktleesyadmddihnvfmyfa
    gladkdggemidspipdteskivkepvgvvtqitpwnypllqaswkiapalatgcslvmk
    pseitplttirvfelmeevgfpkgtinlilgagsevgdvmsghkevdlvsftggietgkh
    imknaannvtnialelggknpniifddadfelavdqalnggyfhagqvcsagsrilvqns
    ikdkfeqalidrvkkiklgngfdadtemgpvistehrnkiesymdvakaegatiavggkr
    pdrddlkdglffeptvitncdtsmrivqeevfgpvvtvegfeteqeaiqlandsiyglag
    avfskdigkaqrvanklklgtvwindfhplfaqapwggykqsgigrelgkegleeylvsk
    hiltntnpqlvnwfsk