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, Center for Structural Genomics of Infectious Diseases
Deposited on 2014-06-03, released 2014-06-18
The last revision prior to the SCOPe 2.08 freeze date was dated 2017-11-22, with a file datestamp of 2017-11-17.
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 2.08: 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 2.08: 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 2.08: 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 2.08: 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