PDB entry 4bs0

View 4bs0 on RCSB PDB site
Description: Crystal Structure of Kemp Eliminase HG3.17 E47N,N300D Complexed with Transition State Analog 6-Nitrobenzotriazole
Class: lyase/lyase inhibitor
Keywords: lyase-lyase inhibitor complex, computational protein design, proton transfer, kemp elimination, directed evolution, transition state tuning, bottom-up enzyme construction, elementary chemical step catalysis
Deposited on 2013-06-06, released 2013-10-16
The last revision prior to the SCOPe 2.08 freeze date was dated 2013-11-27, with a file datestamp of 2013-11-22.
Experiment type: XRAY
Resolution: 1.09 Å
R-factor: 0.1252
AEROSPACI score: 0.86 (click here for full SPACI score report)

Chains and heterogens:

  • Chain 'A':
    Compound: kemp eliminase hg3.17
    Species: THERMOASCUS AURANTIACUS [TaxId:5087]
    Database cross-references and differences (RAF-indexed):
    • Uniprot P23360 (Start-304)
      • engineered mutation (7)
      • engineered mutation (38)
      • engineered mutation (43)
      • engineered mutation (45)
      • engineered mutation (51)
      • engineered mutation (82-85)
      • engineered mutation (90-91)
      • engineered mutation (106)
      • engineered mutation (126)
      • engineered mutation (131)
      • engineered mutation (143)
      • engineered mutation (173)
      • engineered mutation (209)
      • engineered mutation (235)
      • engineered mutation (237-238)
      • engineered mutation (268)
      • engineered mutation (276-277)
      • engineered mutation (280)
    Domains in SCOPe 2.08: d4bs0a_
  • Chain 'B':
    Compound: kemp eliminase hg3.17
    Species: THERMOASCUS AURANTIACUS [TaxId:5087]
    Database cross-references and differences (RAF-indexed):
    • Uniprot P23360 (Start-304)
      • engineered mutation (7)
      • engineered mutation (38)
      • engineered mutation (43)
      • engineered mutation (45)
      • engineered mutation (51)
      • engineered mutation (82-85)
      • engineered mutation (90-91)
      • engineered mutation (106)
      • engineered mutation (126)
      • engineered mutation (131)
      • engineered mutation (143)
      • engineered mutation (173)
      • engineered mutation (209)
      • engineered mutation (235)
      • engineered mutation (237-238)
      • engineered mutation (268)
      • engineered mutation (276-277)
      • engineered mutation (280)
    Domains in SCOPe 2.08: d4bs0b_
  • Heterogens: SO4, 6NT, HOH

PDB Chain Sequences:

  • Chain 'A':
    Sequence, based on SEQRES records: (download)
    >4bs0A (A:)
    maeaaqsidqlikargkvyfgvatdqnrlttgknaaiikadfgmvwpensmqwdatepsq
    gnfnfagadylvnwaqqngkligagclvwhnflpswvssitdkntlinvmknhittlmtr
    ykgkirtwdvvgeafnedgslrqnvflnvigedyipiafqtaraadpnaklyimdynlds
    asypktqaivnrvkqwraagvpidgigsqmhlsagqgagvlqalpllasagtpevsilml
    dvagasptdyvnvvnaclnvqscvgitvmgvadpdsafasstpllfdgnfnpkpaynaiv
    qdlqqgsiegrghhhhhh
    

    Sequence, based on observed residues (ATOM records): (download)
    >4bs0A (A:)
    qsidqlikargkvyfgvatdqnrlttgknaaiikadfgmvwpensmqwdatepsqgnfnf
    agadylvnwaqqngkligagclvwhnflpswvssitdkntlinvmknhittlmtrykgki
    rtwdvvgeafnedgslrqnvflnvigedyipiafqtaraadpnaklyimdynldsasypk
    tqaivnrvkqwraagvpidgigsqmhlsagqgagvlqalpllasagtpevsilmldvaga
    sptdyvnvvnaclnvqscvgitvmgvadpdsafasstpllfdgnfnpkpaynaivqdlqq
    

  • Chain 'B':
    Sequence, based on SEQRES records: (download)
    >4bs0B (B:)
    maeaaqsidqlikargkvyfgvatdqnrlttgknaaiikadfgmvwpensmqwdatepsq
    gnfnfagadylvnwaqqngkligagclvwhnflpswvssitdkntlinvmknhittlmtr
    ykgkirtwdvvgeafnedgslrqnvflnvigedyipiafqtaraadpnaklyimdynlds
    asypktqaivnrvkqwraagvpidgigsqmhlsagqgagvlqalpllasagtpevsilml
    dvagasptdyvnvvnaclnvqscvgitvmgvadpdsafasstpllfdgnfnpkpaynaiv
    qdlqqgsiegrghhhhhh
    

    Sequence, based on observed residues (ATOM records): (download)
    >4bs0B (B:)
    qsidqlikargkvyfgvatdqnrlttgknaaiikadfgmvwpensmqwdatepsqgnfnf
    agadylvnwaqqngkligagclvwhnflpswvssitdkntlinvmknhittlmtrykgki
    rtwdvvgeafnedgslrqnvflnvigedyipiafqtaraadpnaklyimdynldsasypk
    tqaivnrvkqwraagvpidgigsqmhlsagqgagvlqalpllasagtpevsilmldvaga
    sptdyvnvvnaclnvqscvgitvmgvadpdsafasstpllfdgnfnpkpaynaivqdlqq