PDB entry 4len

View 4len on RCSB PDB site
Description: CTX-M-9 in complex with the broad spectrum inhibitor 3-(2- carboxyvinyl)benzo(b)thiophene-2-boronic acid
Class: hydrolase/hydrolase inhibitor
Keywords: Binding Sites, structure base drug design, Drug Discovery, Molecular, Enzyme Inhibitors, beta lactamases, boronic acids, broad spectrum, bacterial resistance, double perturbation cycle analysis, thermodynamics, structure activity relationship, hydrolase-hydrolase inhibitor complex
Deposited on 2013-06-26, released 2014-06-18
The last revision prior to the SCOPe 2.07 freeze date was dated 2016-10-19, with a file datestamp of 2016-10-14.
Experiment type: XRAY
Resolution: 1.5 Å
R-factor: N/A
AEROSPACI score: 0.49 (click here for full SPACI score report)

Chains and heterogens:

  • Chain 'A':
    Compound: Beta-lactamase
    Species: Escherichia coli [TaxId:562]
    Gene: blaCTX-M-9, blaCTX-M-9a, blaCTX-M-9a blaCTX-M-9 blaCTX-M-9b, blaCTX-M-9b
    Database cross-references and differences (RAF-indexed): Domains in SCOPe 2.07: d4lena_
  • Chain 'B':
    Compound: Beta-lactamase
    Species: Escherichia coli [TaxId:562]
    Gene: blaCTX-M-9, blaCTX-M-9a, blaCTX-M-9a blaCTX-M-9 blaCTX-M-9b, blaCTX-M-9b
    Database cross-references and differences (RAF-indexed): Domains in SCOPe 2.07: d4lenb_
  • Heterogens: 2GK, HOH

PDB Chain Sequences:

  • Chain 'A':
    Sequence; same for both SEQRES and ATOM records: (download)
    >4lenA (A:)
    qtsavqqklaalekssggrlgvalidtadntqvlyrgderfpmcstskvmaaaavlkqse
    tqkqllnqpveikpadlvnynpiaekhvngtmtlaelsaaalqysdntamnkliaqlggp
    ggvtafaraigdetfrldrteptlntaipgdprdtttpramaqtlrqltlghalgetqra
    qlvtwlkgnttgaasiraglptswtagdktgsgdygttndiaviwpqgraplvlvtyftq
    pqqnaesrrdvlasaariiaegl
    

  • Chain 'B':
    Sequence, based on SEQRES records: (download)
    >4lenB (B:)
    qtsavqqklaalekssggrlgvalidtadntqvlyrgderfpmcstskvmaaaavlkqse
    tqkqllnqpveikpadlvnynpiaekhvngtmtlaelsaaalqysdntamnkliaqlggp
    ggvtafaraigdetfrldrteptlntaipgdprdtttpramaqtlrqltlghalgetqra
    qlvtwlkgnttgaasiraglptswtagdktgsgdygttndiaviwpqgraplvlvtyftq
    pqqnaesrrdvlasaariiaegl
    

    Sequence, based on observed residues (ATOM records): (download)
    >4lenB (B:)
    savqqklaalekssggrlgvalidtadntqvlyrgderfpmcstskvmaaaavlkqsetq
    kqllnqpveikpadlvnynpiaekhvngtmtlaelsaaalqysdntamnkliaqlggpgg
    vtafaraigdetfrldrteptlntaipgdprdtttpramaqtlrqltlghalgetqraql
    vtwlkgnttgaasiraglptswtagdktgsgdygttndiaviwpqgraplvlvtyftqpq
    qnaesrrdvlasaariiaegl