PDB entry 3qu8

View 3qu8 on RCSB PDB site
Description: Crystal structure of a human cytochrome P450 2B6 (Y226H/K262R) in complex with the inhibitor 4-(4-Nitrobenzyl)pyridine.
Class: oxidoreductase/oxidoreductase inhibitor
Keywords: P450, CYTOCHROME P450 2B6, MONOOXYGENASE, MEMBRANE PROTEIN, CYP2B6, ENDOPLASMIC RETICULUM, HEME, IRON, MEMBRANE, METAL BINDING, MICROSOME, PHOSPHOPROTEIN, OXIDOREDUCTASE-OXIDOREDUCTASE INHIBITOR complex
Deposited on 2011-02-23, released 2011-09-21
The last revision prior to the SCOPe 2.07 freeze date was dated 2012-12-05, with a file datestamp of 2012-11-30.
Experiment type: XRAY
Resolution: 2.8 Å
R-factor: 0.22
AEROSPACI score: 0.25 (click here for full SPACI score report)

Chains and heterogens:

  • Chain 'A':
    Compound: Cytochrome P450 2B6
    Species: Homo sapiens [TaxId:9606]
    Gene: CYP2B6
    Database cross-references and differences (RAF-indexed):
    • Uniprot P20813 (Start-471)
      • engineered mutation (8-9)
      • engineered mutation (206)
      • engineered mutation (242)
      • expression tag (472)
    Domains in SCOPe 2.07: d3qu8a1, d3qu8a2
  • Chain 'B':
    Compound: Cytochrome P450 2B6
    Species: Homo sapiens [TaxId:9606]
    Gene: CYP2B6
    Database cross-references and differences (RAF-indexed):
    • Uniprot P20813 (Start-471)
      • engineered mutation (8-9)
      • engineered mutation (206)
      • engineered mutation (242)
      • expression tag (472)
    Domains in SCOPe 2.07: d3qu8b1, d3qu8b2
  • Chain 'C':
    Compound: Cytochrome P450 2B6
    Species: Homo sapiens [TaxId:9606]
    Gene: CYP2B6
    Database cross-references and differences (RAF-indexed):
    • Uniprot P20813 (Start-471)
      • engineered mutation (8-9)
      • engineered mutation (206)
      • engineered mutation (242)
      • expression tag (472)
    Domains in SCOPe 2.07: d3qu8c1, d3qu8c2
  • Chain 'D':
    Compound: Cytochrome P450 2B6
    Species: Homo sapiens [TaxId:9606]
    Gene: CYP2B6
    Database cross-references and differences (RAF-indexed):
    • Uniprot P20813 (Start-471)
      • engineered mutation (8-9)
      • engineered mutation (206)
      • engineered mutation (242)
    Domains in SCOPe 2.07: d3qu8d_
  • Chain 'E':
    Compound: Cytochrome P450 2B6
    Species: Homo sapiens [TaxId:9606]
    Gene: CYP2B6
    Database cross-references and differences (RAF-indexed):
    • Uniprot P20813 (Start-471)
      • engineered mutation (8-9)
      • engineered mutation (206)
      • engineered mutation (242)
      • expression tag (472)
    Domains in SCOPe 2.07: d3qu8e1, d3qu8e2
  • Chain 'F':
    Compound: Cytochrome P450 2B6
    Species: Homo sapiens [TaxId:9606]
    Gene: CYP2B6
    Database cross-references and differences (RAF-indexed):
    • Uniprot P20813
      • engineered mutation (8-9)
      • engineered mutation (206)
      • engineered mutation (242)
    Domains in SCOPe 2.07: d3qu8f_
  • Heterogens: HEM, 3QU, CM5, HOH

PDB Chain Sequences:

  • Chain 'A':
    Sequence, based on SEQRES records: (download)
    >3qu8A (A:)
    makktsskgklppgprplpllgnllqmdrrgllksflrfrekygdvftvhlgprpvvmlc
    gveairealvdkaeafsgrgkiamvdpffrgygvifangnrwkvlrrfsvttmrdfgmgk
    rsveeriqeeaqclieelrkskgalmdptflfqsitaniicsivfgkrfhyqdqeflkml
    nlfyqtfslissvfgqlfelfsgflkhfpgahrqvyknlqeinayighsvekhretldps
    aprdlidtyllhmekeksnahsefshqnlnlntlslffagtettsttlrygfllmlkyph
    vaervyreieqvigphrppelhdrakmpyteaviyeiqrfsdllpmgvphivtqhtsfrg
    yiipkdtevflilstalhdphyfekpdafnpdhfldangalkkteafipfslgkriclge
    giaraelflffttilqnfsmaspvapedidltpqecgvgkipptyqirflprhhhh
    

    Sequence, based on observed residues (ATOM records): (download)
    >3qu8A (A:)
    gklppgprplpllgnllqmdrrgllksflrfrekygdvftvhlgprpvvmlcgveairea
    lvdkaeafsgrgkiamvdpffrgygvifangnrwkvlrrfsvttmrdfgmsveeriqeea
    qclieelrkskgalmdptflfqsitaniicsivfgkrfhyqdqeflkmlnlfyqtfslis
    svfgqlfelfsgflkhfpgahrqvyknlqeinayighsvekhretldpsaprdlidtyll
    hmekeksnahsefshqnlnlntlslffagtettsttlrygfllmlkyphvaervyreieq
    vigphrppelhdrakmpyteaviyeiqrfsdllpmgvphivtqhtsfrgyiipkdtevfl
    ilstalhdphyfekpdafnpdhfldangalkkteafipfslgkriclgegiaraelflff
    ttilqnfsmaspvapedidltpqecgvgkipptyqirflprh
    

  • Chain 'B':
    Sequence, based on SEQRES records: (download)
    >3qu8B (B:)
    makktsskgklppgprplpllgnllqmdrrgllksflrfrekygdvftvhlgprpvvmlc
    gveairealvdkaeafsgrgkiamvdpffrgygvifangnrwkvlrrfsvttmrdfgmgk
    rsveeriqeeaqclieelrkskgalmdptflfqsitaniicsivfgkrfhyqdqeflkml
    nlfyqtfslissvfgqlfelfsgflkhfpgahrqvyknlqeinayighsvekhretldps
    aprdlidtyllhmekeksnahsefshqnlnlntlslffagtettsttlrygfllmlkyph
    vaervyreieqvigphrppelhdrakmpyteaviyeiqrfsdllpmgvphivtqhtsfrg
    yiipkdtevflilstalhdphyfekpdafnpdhfldangalkkteafipfslgkriclge
    giaraelflffttilqnfsmaspvapedidltpqecgvgkipptyqirflprhhhh
    

    Sequence, based on observed residues (ATOM records): (download)
    >3qu8B (B:)
    gklppgprplpllgnllqmdrrgllksflrfrekygdvftvhlgprpvvmlcgveairea
    lvdkaeafsgrgkiamvdpffrgygvifangnrwkvlrrfsvttmrdsveeriqeeaqcl
    ieelrkskgalmdptflfqsitaniicsivfgkrfhyqdqeflkmlnlfyqtfslissvf
    gqlfelfsgflkhfpgahrqvyknlqeinayighsvekhretldpsaprdlidtyllhme
    keksnahsefshqnlnlntlslffagtettsttlrygfllmlkyphvaervyreieqvig
    phrppelhdrakmpyteaviyeiqrfsdllpmgvphivtqhtsfrgyiipkdtevflils
    talhdphyfekpdafnpdhfldangalkkteafipfslgkriclgegiaraelflfftti
    lqnfsmaspvapedidltpqecgvgkipptyqirflprh
    

  • Chain 'C':
    Sequence, based on SEQRES records: (download)
    >3qu8C (C:)
    makktsskgklppgprplpllgnllqmdrrgllksflrfrekygdvftvhlgprpvvmlc
    gveairealvdkaeafsgrgkiamvdpffrgygvifangnrwkvlrrfsvttmrdfgmgk
    rsveeriqeeaqclieelrkskgalmdptflfqsitaniicsivfgkrfhyqdqeflkml
    nlfyqtfslissvfgqlfelfsgflkhfpgahrqvyknlqeinayighsvekhretldps
    aprdlidtyllhmekeksnahsefshqnlnlntlslffagtettsttlrygfllmlkyph
    vaervyreieqvigphrppelhdrakmpyteaviyeiqrfsdllpmgvphivtqhtsfrg
    yiipkdtevflilstalhdphyfekpdafnpdhfldangalkkteafipfslgkriclge
    giaraelflffttilqnfsmaspvapedidltpqecgvgkipptyqirflprhhhh
    

    Sequence, based on observed residues (ATOM records): (download)
    >3qu8C (C:)
    gklppgprplpllgnllqmdrrgllksflrfrekygdvftvhlgprpvvmlcgveairea
    lvdkaeafsgrgkiamvdpffrgygvifangnrwkvlrrfsvttmrdgkrsveeriqeea
    qclieelrkskgalmdptflfqsitaniicsivfgkrfhyqdqeflkmlnlfyqtfslis
    svfgqlfelfsgflkhfpgahrqvyknlqeinayighsvekhretldpsaprdlidtyll
    hmekeksnahsefshqnlnlntlslffagtettsttlrygfllmlkyphvaervyreieq
    vigphrppelhdrakmpyteaviyeiqrfsdllpmgvphivtqhtsfrgyiipkdtevfl
    ilstalhdphyfekpdafnpdhfldangalkkteafipfslgkriclgegiaraelflff
    ttilqnfsmaspvapedidltpqecgvgkipptyqirflprh
    

  • Chain 'D':
    Sequence, based on SEQRES records: (download)
    >3qu8D (D:)
    makktsskgklppgprplpllgnllqmdrrgllksflrfrekygdvftvhlgprpvvmlc
    gveairealvdkaeafsgrgkiamvdpffrgygvifangnrwkvlrrfsvttmrdfgmgk
    rsveeriqeeaqclieelrkskgalmdptflfqsitaniicsivfgkrfhyqdqeflkml
    nlfyqtfslissvfgqlfelfsgflkhfpgahrqvyknlqeinayighsvekhretldps
    aprdlidtyllhmekeksnahsefshqnlnlntlslffagtettsttlrygfllmlkyph
    vaervyreieqvigphrppelhdrakmpyteaviyeiqrfsdllpmgvphivtqhtsfrg
    yiipkdtevflilstalhdphyfekpdafnpdhfldangalkkteafipfslgkriclge
    giaraelflffttilqnfsmaspvapedidltpqecgvgkipptyqirflprhhhh
    

    Sequence, based on observed residues (ATOM records): (download)
    >3qu8D (D:)
    gklppgprplpllgnllqmdrrgllksflrfrekygdvftvhlgprpvvmlcgveairea
    lvdkaeafsgrgkiamvdpffrgygvifangnrwkvlrrfsvttmrdsveeriqeeaqcl
    ieelrkskgalmdptflfqsitaniicsivfgkrfhyqdqeflkmlnlfyqtfslissvf
    gqlfelfsgflkhfpgahrqvyknlqeinayighsvekhretldpsaprdlidtyllhme
    keksnahsefshqnlnlntlslffagtettsttlrygfllmlkyphvaervyreieqvig
    phrppelhdrakmpyteaviyeiqrfsdllpmgvphivtqhtsfrgyiipkdtevflils
    talhdphyfekpdafnpdhfldangalkkteafipfslgkriclgegiaraelflfftti
    lqnfsmaspvapedidltpqecgvgkipptyqirflpr
    

  • Chain 'E':
    Sequence, based on SEQRES records: (download)
    >3qu8E (E:)
    makktsskgklppgprplpllgnllqmdrrgllksflrfrekygdvftvhlgprpvvmlc
    gveairealvdkaeafsgrgkiamvdpffrgygvifangnrwkvlrrfsvttmrdfgmgk
    rsveeriqeeaqclieelrkskgalmdptflfqsitaniicsivfgkrfhyqdqeflkml
    nlfyqtfslissvfgqlfelfsgflkhfpgahrqvyknlqeinayighsvekhretldps
    aprdlidtyllhmekeksnahsefshqnlnlntlslffagtettsttlrygfllmlkyph
    vaervyreieqvigphrppelhdrakmpyteaviyeiqrfsdllpmgvphivtqhtsfrg
    yiipkdtevflilstalhdphyfekpdafnpdhfldangalkkteafipfslgkriclge
    giaraelflffttilqnfsmaspvapedidltpqecgvgkipptyqirflprhhhh
    

    Sequence, based on observed residues (ATOM records): (download)
    >3qu8E (E:)
    gklppgprplpllgnllqmdrrgllksflrfrekygdvftvhlgprpvvmlcgveairea
    lvdkaeafsgrgkiamvdpffrgygvifangnrwkvlrrfsvttmrdsveeriqeeaqcl
    ieelrkskgalmdptflfqsitaniicsivfgkrfhyqdqeflkmlnlfyqtfslissvf
    gqlfelfsgflkhfpgahrqvyknlqeinayighsvekhretldpsaprdlidtyllhme
    keksnahsefshqnlnlntlslffagtettsttlrygfllmlkyphvaervyreieqvig
    phrppelhdrakmpyteaviyeiqrfsdllpmgvphivtqhtsfrgyiipkdtevflils
    talhdphyfekpdafnpdhfldangalkkteafipfslgkriclgegiaraelflfftti
    lqnfsmaspvapedidltpqecgvgkipptyqirflprh
    

  • Chain 'F':
    Sequence, based on SEQRES records: (download)
    >3qu8F (F:)
    makktsskgklppgprplpllgnllqmdrrgllksflrfrekygdvftvhlgprpvvmlc
    gveairealvdkaeafsgrgkiamvdpffrgygvifangnrwkvlrrfsvttmrdfgmgk
    rsveeriqeeaqclieelrkskgalmdptflfqsitaniicsivfgkrfhyqdqeflkml
    nlfyqtfslissvfgqlfelfsgflkhfpgahrqvyknlqeinayighsvekhretldps
    aprdlidtyllhmekeksnahsefshqnlnlntlslffagtettsttlrygfllmlkyph
    vaervyreieqvigphrppelhdrakmpyteaviyeiqrfsdllpmgvphivtqhtsfrg
    yiipkdtevflilstalhdphyfekpdafnpdhfldangalkkteafipfslgkriclge
    giaraelflffttilqnfsmaspvapedidltpqecgvgkipptyqirflprhhhh
    

    Sequence, based on observed residues (ATOM records): (download)
    >3qu8F (F:)
    gklppgprplpllgnllqmdrrgllksflrfrekygdvftvhlgprpvvmlcgveairea
    lvdkaeafsgrgkiamvdpffrgygvifangnrwkvlrrfsvttmrdsveeriqeeaqcl
    ieelrkskgalmdptflfqsitaniicsivfgkrfhyqdqeflkmlnlfyqtfslissvf
    gqlfelfsgflkhfpgahrqvyknlqeinayighsvekhretldpsaprdlidtyllhme
    keksnahsefshqnlnlntlslffagtettsttlrygfllmlkyphvaervyreieqvig
    phrppelhdrakmpyteaviyeiqrfsdllpmgvphivtqhtsfrgyiipkdtevflils
    talhdphyfekpdafnpdhfldangalkkteafipfslgkriclgegiaraelflfftti
    lqnfsmaspvapedidltpqecgvgkipptyqi