PDB entry 3qu4

View 3qu4 on RCSB PDB site
Description: Crystal structure of pyrophosphatase from bacteroides thetaiotaomicron, asp13ala mutant
Class: hydrolase
Keywords: HYDROLASE, PYROPHOSPHATASE,MAGNESIUM BINDING SITE, NEW YORK SGX RESEARCH CENTER FOR STRUCTURAL GENOMICS, NYSGXRC, ENZYME FUNCTION INITIATIVE, EFI, PSI-2, Protein Structure Initiative
Deposited on 2011-02-23, released 2011-04-27
The last revision prior to the SCOPe 2.07 freeze date was dated 2011-11-16, with a file datestamp of 2011-11-11.
Experiment type: XRAY
Resolution: 2.1 Å
R-factor: 0.218
AEROSPACI score: 0.38 (click here for full SPACI score report)

Chains and heterogens:

  • Chain 'A':
    Compound: inorganic pyrophosphatase
    Species: Bacteroides thetaiotaomicron [TaxId:818]
    Gene: BT_2127
    Database cross-references and differences (RAF-indexed):
    • Uniprot Q8A5V9 (Start-242)
      • engineered mutation (31)
    Domains in SCOPe 2.07: d3qu4a_
  • Chain 'B':
    Compound: inorganic pyrophosphatase
    Species: Bacteroides thetaiotaomicron [TaxId:818]
    Gene: BT_2127
    Database cross-references and differences (RAF-indexed):
    • Uniprot Q8A5V9
      • engineered mutation (31)
    Domains in SCOPe 2.07: d3qu4b_
  • Chain 'C':
    Compound: inorganic pyrophosphatase
    Species: Bacteroides thetaiotaomicron [TaxId:818]
    Gene: BT_2127
    Database cross-references and differences (RAF-indexed):
    • Uniprot Q8A5V9 (19-242)
      • engineered mutation (31)
    Domains in SCOPe 2.07: d3qu4c_
  • Chain 'D':
    Compound: inorganic pyrophosphatase
    Species: Bacteroides thetaiotaomicron [TaxId:818]
    Gene: BT_2127
    Database cross-references and differences (RAF-indexed):
    • Uniprot Q8A5V9 (19-242)
      • expression tag (17-18)
      • engineered mutation (31)
    Domains in SCOPe 2.07: d3qu4d1, d3qu4d2
  • Chain 'E':
    Compound: inorganic pyrophosphatase
    Species: Bacteroides thetaiotaomicron [TaxId:818]
    Gene: BT_2127
    Database cross-references and differences (RAF-indexed):
    • Uniprot Q8A5V9 (19-242)
      • expression tag (16-18)
      • engineered mutation (31)
    Domains in SCOPe 2.07: d3qu4e1, d3qu4e2
  • Chain 'F':
    Compound: inorganic pyrophosphatase
    Species: Bacteroides thetaiotaomicron [TaxId:818]
    Gene: BT_2127
    Database cross-references and differences (RAF-indexed):
    • Uniprot Q8A5V9 (19-End)
      • engineered mutation (31)
    Domains in SCOPe 2.07: d3qu4f_
  • Chain 'G':
    Compound: inorganic pyrophosphatase
    Species: Bacteroides thetaiotaomicron [TaxId:818]
    Gene: BT_2127
    Database cross-references and differences (RAF-indexed):
    • Uniprot Q8A5V9 (19-242)
      • engineered mutation (31)
    Domains in SCOPe 2.07: d3qu4g_
  • Chain 'H':
    Compound: inorganic pyrophosphatase
    Species: Bacteroides thetaiotaomicron [TaxId:818]
    Gene: BT_2127
    Database cross-references and differences (RAF-indexed):
    • Uniprot Q8A5V9 (19-242)
      • engineered mutation (31)
    Domains in SCOPe 2.07: d3qu4h_
  • Heterogens: MG, ACT, CL, HOH

PDB Chain Sequences:

  • Chain 'A':
    Sequence, based on SEQRES records: (download)
    >3qu4A (A:)
    gsshhhhhhssglvprgshmrkklkavlfdmagvlfnsmpyhseawhqvmkthgldlsre
    eaymhegrtgastinivfqrelgkeatqeeiesiyheksilfnsypeaermpgawellqk
    vksegltpmvvtgsgqlsllerlehnfpgmfhkelmvtafdvkygkpnpepylmalkkgg
    lkadeavvienaplgveaghkagiftiavntgpldgqvlldagadllfpsmqtlcdswdt
    iml
    

    Sequence, based on observed residues (ATOM records): (download)
    >3qu4A (A:)
    rkklkavlfdmagvlfnsmpyhseawhqvmkthgldlsreeaymhegrtgastinivfqr
    elgkeatqeeiesiyheksilfnsypeaermpgawellqkvksegltpmvvtgsgqlsll
    erlehnfpgmfhkelmvtafdvkygkpnpepylmalkkgglkadeavvienaplgveagh
    kagiftiavntgpldgqvlldagadllfpsmqtlcdswdtiml
    

  • Chain 'B':
    Sequence, based on SEQRES records: (download)
    >3qu4B (B:)
    gsshhhhhhssglvprgshmrkklkavlfdmagvlfnsmpyhseawhqvmkthgldlsre
    eaymhegrtgastinivfqrelgkeatqeeiesiyheksilfnsypeaermpgawellqk
    vksegltpmvvtgsgqlsllerlehnfpgmfhkelmvtafdvkygkpnpepylmalkkgg
    lkadeavvienaplgveaghkagiftiavntgpldgqvlldagadllfpsmqtlcdswdt
    iml
    

    Sequence, based on observed residues (ATOM records): (download)
    >3qu4B (B:)
    rkklkavlfdmagvlfnsmpyhseawhqvmkthgldlsreeaymhegrtgastinivfqr
    elgkeatqeeiesiyheksilfnsypeaermpgawellqkvksegltpmvvtgsgqlsll
    erlehnfpgmfhkelmvtafdvkygkpnpepylmalkkgglkadeavvienaplgveagh
    kagiftiavntgpldgqvlldagadllfpsmqtlcdswdtim
    

  • Chain 'C':
    Sequence, based on SEQRES records: (download)
    >3qu4C (C:)
    gsshhhhhhssglvprgshmrkklkavlfdmagvlfnsmpyhseawhqvmkthgldlsre
    eaymhegrtgastinivfqrelgkeatqeeiesiyheksilfnsypeaermpgawellqk
    vksegltpmvvtgsgqlsllerlehnfpgmfhkelmvtafdvkygkpnpepylmalkkgg
    lkadeavvienaplgveaghkagiftiavntgpldgqvlldagadllfpsmqtlcdswdt
    iml
    

    Sequence, based on observed residues (ATOM records): (download)
    >3qu4C (C:)
    mrkklkavlfdmagvlfnsmpyhseawhqvmkthgldlsreeaymhegrtgastinivfq
    relgkeatqeeiesiyheksilfnsypeaermpgawellqkvksegltpmvvtgsgqlsl
    lerlehnfpgmfhkelmvtafdvkygkpnpepylmalkkgglkadeavvienaplgveag
    hkagiftiavntgpldgqvlldagadllfpsmqtlcdswdtiml
    

  • Chain 'D':
    Sequence, based on SEQRES records: (download)
    >3qu4D (D:)
    gsshhhhhhssglvprgshmrkklkavlfdmagvlfnsmpyhseawhqvmkthgldlsre
    eaymhegrtgastinivfqrelgkeatqeeiesiyheksilfnsypeaermpgawellqk
    vksegltpmvvtgsgqlsllerlehnfpgmfhkelmvtafdvkygkpnpepylmalkkgg
    lkadeavvienaplgveaghkagiftiavntgpldgqvlldagadllfpsmqtlcdswdt
    iml
    

    Sequence, based on observed residues (ATOM records): (download)
    >3qu4D (D:)
    shmrkklkavlfdmagvlfnsmpyhseawhqvmkthgldlsreeaymhegrtgastiniv
    fqrelgkeatqeeiesiyheksilfnsypeaermpgawellqkvksegltpmvvtgsgql
    sllerlehnfpgmfhkelmvtafdvkygkpnpepylmalkkgglkadeavvienaplgve
    aghkagiftiavntgpldgqvlldagadllfpsmqtlcdswdtiml
    

  • Chain 'E':
    Sequence, based on SEQRES records: (download)
    >3qu4E (E:)
    gsshhhhhhssglvprgshmrkklkavlfdmagvlfnsmpyhseawhqvmkthgldlsre
    eaymhegrtgastinivfqrelgkeatqeeiesiyheksilfnsypeaermpgawellqk
    vksegltpmvvtgsgqlsllerlehnfpgmfhkelmvtafdvkygkpnpepylmalkkgg
    lkadeavvienaplgveaghkagiftiavntgpldgqvlldagadllfpsmqtlcdswdt
    iml
    

    Sequence, based on observed residues (ATOM records): (download)
    >3qu4E (E:)
    gshmrkklkavlfdmagvlfnsmpyhseawhqvmkthgldlsreeaymhegrtgastini
    vfqrelgkeatqeeiesiyheksilfnsypeaermpgawellqkvksegltpmvvtgsgq
    lsllerlehnfpgmfhkelmvtafdvkygkpnpepylmalkkgglkadeavvienaplgv
    eaghkagiftiavntgpldgqvlldagadllfpsmqtlcdswdtiml
    

  • Chain 'F':
    Sequence, based on SEQRES records: (download)
    >3qu4F (F:)
    gsshhhhhhssglvprgshmrkklkavlfdmagvlfnsmpyhseawhqvmkthgldlsre
    eaymhegrtgastinivfqrelgkeatqeeiesiyheksilfnsypeaermpgawellqk
    vksegltpmvvtgsgqlsllerlehnfpgmfhkelmvtafdvkygkpnpepylmalkkgg
    lkadeavvienaplgveaghkagiftiavntgpldgqvlldagadllfpsmqtlcdswdt
    iml
    

    Sequence, based on observed residues (ATOM records): (download)
    >3qu4F (F:)
    mrkklkavlfdmagvlfnsmpyhseawhqvmkthgldlsreeaymhegrtgastinivfq
    relgkeatqeeiesiyheksilfnsypeaermpgawellqkvksegltpmvvtgsgqlsl
    lerlehnfpgmfhkelmvtafdvkygkpnpepylmalkkgglkadeavvienaplgveag
    hkagiftiavntgpldgqvlldagadllfpsmqtlcdswdtim
    

  • Chain 'G':
    Sequence, based on SEQRES records: (download)
    >3qu4G (G:)
    gsshhhhhhssglvprgshmrkklkavlfdmagvlfnsmpyhseawhqvmkthgldlsre
    eaymhegrtgastinivfqrelgkeatqeeiesiyheksilfnsypeaermpgawellqk
    vksegltpmvvtgsgqlsllerlehnfpgmfhkelmvtafdvkygkpnpepylmalkkgg
    lkadeavvienaplgveaghkagiftiavntgpldgqvlldagadllfpsmqtlcdswdt
    iml
    

    Sequence, based on observed residues (ATOM records): (download)
    >3qu4G (G:)
    mrkklkavlfdmagvlfnsmpyhseawhqvmkthgldlsreeaymhegrtgastinivfq
    relgkeatqeeiesiyheksilfnsypeaermpgawellqkvksegltpmvvtgsgqlsl
    lerlehnfpgmfhkelmvtafdvkygkpnpepylmalkkgglkadeavvienaplgveag
    hkagiftiavntgpldgqvlldagadllfpsmqtlcdswdtiml
    

  • Chain 'H':
    Sequence, based on SEQRES records: (download)
    >3qu4H (H:)
    gsshhhhhhssglvprgshmrkklkavlfdmagvlfnsmpyhseawhqvmkthgldlsre
    eaymhegrtgastinivfqrelgkeatqeeiesiyheksilfnsypeaermpgawellqk
    vksegltpmvvtgsgqlsllerlehnfpgmfhkelmvtafdvkygkpnpepylmalkkgg
    lkadeavvienaplgveaghkagiftiavntgpldgqvlldagadllfpsmqtlcdswdt
    iml
    

    Sequence, based on observed residues (ATOM records): (download)
    >3qu4H (H:)
    mrkklkavlfdmagvlfnsmpyhseawhqvmkthgldlsreeaymhegrtgastinivfq
    relgkeatqeeiesiyheksilfnsypeaermpgawellqkvksegltpmvvtgsgqlsl
    lerlehnfpgmfhkelmvtafdvkygkpnpepylmalkkgglkadeavvienaplgveag
    hkagiftiavntgpldgqvlldagadllfpsmqtlcdswdtiml