PDB entry 4cfw

View 4cfw on RCSB PDB site
Description: Structure-based design of C8-substituted O6-cyclohexylmethoxyguanine CDK1 and 2 inhibitors.
Class: cell cycle
Keywords: cell cycle, structure-based drug design, conformational restraint, reversed binding mode
Deposited on 2013-11-19, released 2013-12-18
The last revision prior to the SCOPe 2.05 freeze date was dated 2014-02-12, with a file datestamp of 2014-02-07.
Experiment type: XRAY
Resolution: 2.45 Å
R-factor: 0.18766
AEROSPACI score: 0.28 (click here for full SPACI score report)

Chains and heterogens:

  • Chain 'A':
    Compound: cyclin-dependent kinase 2
    Species: Homo sapiens [TaxId:9606]
    Database cross-references and differences (RAF-indexed):
    • Uniprot P24941 (5-302)
      • expression tag (3-4)
    Domains in SCOPe 2.05: d4cfwa_
  • Chain 'B':
    Compound: Cyclin-A2
    Species: Homo sapiens [TaxId:9606]
    Database cross-references and differences (RAF-indexed): Domains in SCOPe 2.05: d4cfwb1, d4cfwb2
  • Chain 'C':
    Compound: cyclin-dependent kinase 2
    Species: Homo sapiens [TaxId:9606]
    Database cross-references and differences (RAF-indexed):
    • Uniprot P24941 (5-End)
      • expression tag (3-4)
    Domains in SCOPe 2.05: d4cfwc_
  • Chain 'D':
    Compound: Cyclin-A2
    Species: Homo sapiens [TaxId:9606]
    Database cross-references and differences (RAF-indexed): Domains in SCOPe 2.05: d4cfwd1, d4cfwd2
  • Heterogens: SQ9, HOH

PDB Chain Sequences:

  • Chain 'A':
    Sequence, based on SEQRES records: (download)
    >4cfwA (A:)
    gplgsmenfqkvekigegtygvvykarnkltgevvalkkirldtetegvpstaireisll
    kelnhpnivklldvihtenklylvfeflhqdlkkfmdasaltgiplpliksylfqllqgl
    afchshrvlhrdlkpqnllintegaikladfglarafgvpvrtythevvtlwyrapeill
    gckyystavdiwslgcifaemvtrralfpgdseidqlfrifrtlgtpdevvwpgvtsmpd
    ykpsfpkwarqdfskvvppldedgrsllsqmlhydpnkrisakaalahpffqdvtkpvph
    lrl
    

    Sequence, based on observed residues (ATOM records): (download)
    >4cfwA (A:)
    gsmenfqkvekigegtygvvykarnkltgevvalkkirldtetegvpstaireisllkel
    nhpnivklldvihtenklylvfeflhqdlkkfmdasaltgiplpliksylfqllqglafc
    hshrvlhrdlkpqnllintegaikladfglarafgvpvrtythevvtlwyrapeillgck
    yystavdiwslgcifaemvtrralfpgdseidqlfrifrtlgtpdevvwpgvtsmpdykp
    sfpkwarqdfskvvppldedgrsllsqmlhydpnkrisakaalahpffqdvtkpvphlrl
    

  • Chain 'B':
    Sequence; same for both SEQRES and ATOM records: (download)
    >4cfwB (B:)
    vpdyhedihtylremevkckpkvgymkkqpditnsmrailvdwlvevgeeyklqnetlhl
    avnyidrflssmsvlrgklqlvgtaamllaskfeeiyppevaefvyitddtytkkqvlrm
    ehlvlkvltfdlaaptvnqfltqyflhqqpanckveslamflgelslidadpylkylpsv
    iagaafhlalytvtgqswpeslirktgytleslkpclmdlhqtylkapqhaqqsirekyk
    nskyhgvsllnppetlnl
    

  • Chain 'C':
    Sequence, based on SEQRES records: (download)
    >4cfwC (C:)
    gplgsmenfqkvekigegtygvvykarnkltgevvalkkirldtetegvpstaireisll
    kelnhpnivklldvihtenklylvfeflhqdlkkfmdasaltgiplpliksylfqllqgl
    afchshrvlhrdlkpqnllintegaikladfglarafgvpvrtythevvtlwyrapeill
    gckyystavdiwslgcifaemvtrralfpgdseidqlfrifrtlgtpdevvwpgvtsmpd
    ykpsfpkwarqdfskvvppldedgrsllsqmlhydpnkrisakaalahpffqdvtkpvph
    lrl
    

    Sequence, based on observed residues (ATOM records): (download)
    >4cfwC (C:)
    gsmenfqkvekigegtygvvykarnkltgevvalkkirldtetegvpstaireisllkel
    nhpnivklldvihtenklylvfeflhqdlkkfmdasaltgiplpliksylfqllqglafc
    hshrvlhrdlkpqnllintegaikladfglarafgvpvrtythevvtlwyrapeillgck
    yystavdiwslgcifaemvtrralfpgdseidqlfrifrtlgtpdevvwpgvtsmpdykp
    sfpkwarqdfskvvppldedgrsllsqmlhydpnkrisakaalahpffqdvtkpvphl
    

  • Chain 'D':
    Sequence, based on SEQRES records: (download)
    >4cfwD (D:)
    vpdyhedihtylremevkckpkvgymkkqpditnsmrailvdwlvevgeeyklqnetlhl
    avnyidrflssmsvlrgklqlvgtaamllaskfeeiyppevaefvyitddtytkkqvlrm
    ehlvlkvltfdlaaptvnqfltqyflhqqpanckveslamflgelslidadpylkylpsv
    iagaafhlalytvtgqswpeslirktgytleslkpclmdlhqtylkapqhaqqsirekyk
    nskyhgvsllnppetlnl
    

    Sequence, based on observed residues (ATOM records): (download)
    >4cfwD (D:)
    pdyhedihtylremevkckpkvgymkkqpditnsmrailvdwlvevgeeyklqnetlhla
    vnyidrflssmsvlrgklqlvgtaamllaskfeeiyppevaefvyitddtytkkqvlrme
    hlvlkvltfdlaaptvnqfltqyflhqqpanckveslamflgelslidadpylkylpsvi
    agaafhlalytvtgqswpeslirktgytleslkpclmdlhqtylkapqhaqqsirekykn
    skyhgvsllnppetlnl