PDB entry 4qje

View 4qje on RCSB PDB site
Description: 1.85 Angstrom resolution crystal structure of apo betaine aldehyde dehydrogenase (betB) G234S mutant from Staphylococcus aureus (IDP00699) with BME-free sulfinic acid form of 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 2014-06-03, released 2014-06-18
The last revision prior to the SCOPe 2.06 freeze date was dated 2015-06-03, with a file datestamp of 2015-05-29.
Experiment type: XRAY
Resolution: 1.85 Å
R-factor: N/A
AEROSPACI score: 0.36 (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 (Start-516)
      • engineered mutation (254)
    Domains in SCOPe 2.06: d4qjea_
  • 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 (Start-516)
      • engineered mutation (254)
    Domains in SCOPe 2.06: d4qjeb_
  • 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 2.06: d4qjec_
  • 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 2.06: d4qjed_
  • Heterogens: NA, PEG, TRS, B3P, HOH

PDB Chain Sequences:

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

    Sequence, based on observed residues (ATOM records): (download) 
    >4qjeA (A:)
lkhlsqrqyidgewvesankntrdiinpynqeviftvsegtkedaerailaarrafesge
wsqetaetrgkkvraiadkikehrealarletldtgktleesyadmddihnvfmyfagla
dkdggemidspipdteskivkepvgvvtqitpwnypllqaswkiapalatgcslvmkpse
itplttirvfelmeevgfpkgtinlilgagsevgdvmsghkevdlvsftgsietgkhimk
naannvtnialelggknpniifddadfelavdqalnggyfhagqvcsagsrilvqnsikd
kfeqalidrvkkiklgngfdadtemgpvistehrnkiesymdvakaegatiavggkrpdr
ddlkdglffeptvitncdtsmrivqeevfgpvvtvegfeteqeaiqlandsiyglagavf
skdigkaqrvanklklgtvwindfhpyfaqapwggykqsgigrelgkegleeylvskhil
tntnpqlvnwfsk

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

    Sequence, based on observed residues (ATOM records): (download) 
    >4qjeB (B:)
lkhlsqrqyidgewvesankntrdiinpynqeviftvsegtkedaerailaarrafesge
wsqetaetrgkkvraiadkikehrealarletldtgktleesyadmddihnvfmyfagla
dkdggemidspipdteskivkepvgvvtqitpwnypllqaswkiapalatgcslvmkpse
itplttirvfelmeevgfpkgtinlilgagsevgdvmsghkevdlvsftgsietgkhimk
naannvtnialelggknpniifddadfelavdqalnggyfhagqvcsagsrilvqnsikd
kfeqalidrvkkiklgngfdadtemgpvistehrnkiesymdvakaegatiavggkrpdr
ddlkdglffeptvitncdtsmrivqeevfgpvvtvegfeteqeaiqlandsiyglagavf
skdigkaqrvanklklgtvwindfhpyfaqapwggykqsgigrelgkegleeylvskhil
tntnpqlvnwfsk

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

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

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

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