PDB entry 4cfn

View 4cfn on RCSB PDB site
Description: Structure-based design of C8-substituted O6-cyclohexylmethoxyguanine CDK1 and 2 inhibitors.
Class: cell cycle
Keywords: cell cycle, cyclin dependent kinases, 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 2.07 freeze date was dated 2014-02-12, with a file datestamp of 2014-02-07.
Experiment type: XRAY
Resolution: 2.2 Å
R-factor: 0.19932
AEROSPACI score: 0.31 (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 (4-End)
      • expression tag (1-3)
    Domains in SCOPe 2.07: d4cfna1, d4cfna2
  • Chain 'B':
    Compound: Cyclin-A2
    Species: Homo sapiens [TaxId:9606]
    Database cross-references and differences (RAF-indexed): Domains in SCOPe 2.07: d4cfnb1, d4cfnb2
  • Chain 'C':
    Compound: cyclin-dependent kinase 2
    Species: Homo sapiens [TaxId:9606]
    Database cross-references and differences (RAF-indexed):
    • Uniprot P24941 (4-End)
      • expression tag (1-3)
    Domains in SCOPe 2.07: d4cfnc1, d4cfnc2
  • Chain 'D':
    Compound: Cyclin-A2
    Species: Homo sapiens [TaxId:9606]
    Database cross-references and differences (RAF-indexed): Domains in SCOPe 2.07: d4cfnd1, d4cfnd2
  • Heterogens: JYM, DTT, HOH

PDB Chain Sequences:

  • Chain 'A':
    Sequence, based on SEQRES records: (download)
    >4cfnA (A:)
    gpgsmenfqkvekigegtygvvykarnkltgevvalkkirldtetegvpstaireisllk
    elnhpnivklldvihtenklylvfeflhqdlkkfmdasaltgiplpliksylfqllqgla
    fchshrvlhrdlkpqnllintegaikladfglarafgvpvrtythevvtlwyrapeillg
    ckyystavdiwslgcifaemvtrralfpgdseidqlfrifrtlgtpdevvwpgvtsmpdy
    kpsfpkwarqdfskvvppldedgrsllsqmlhydpnkrisakaalahpffqdvtkpvphl
    rl
    

    Sequence, based on observed residues (ATOM records): (download)
    >4cfnA (A:)
    pgsmenfqkvekigegtygvvykarnkltgevvalkkirltegvpstaireisllkelnh
    pnivklldvihtenklylvfeflhqdlkkfmdasaltgiplpliksylfqllqglafchs
    hrvlhrdlkpqnllintegaikladfglarafgvpvrtythevvtlwyrapeillgckyy
    stavdiwslgcifaemvtrralfpgdseidqlfrifrtlgtpdevvwpgvtsmpdykpsf
    pkwarqdfskvvppldedgrsllsqmlhydpnkrisakaalahpffqdvtkpvphlr
    

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

    Sequence, based on observed residues (ATOM records): (download)
    >4cfnB (B:)
    dyhedihtylremevkckpkvgymkkqpditnsmrailvdwlvevgeeyklqnetlhlav
    nyidrflssmsvlrgklqlvgtaamllaskfeeiyppevaefvyittytkkqvlrmehlv
    lkvltfdlaaptvnqfltqyflhqqpanckveslamflgelslidadpylkylpsviaga
    afhlalytvtgqswpeslirktgytleslkpclmdlhqtylkapqhaqqsirekyknsky
    hgvsllnppetlnl
    

  • Chain 'C':
    Sequence, based on SEQRES records: (download)
    >4cfnC (C:)
    gpgsmenfqkvekigegtygvvykarnkltgevvalkkirldtetegvpstaireisllk
    elnhpnivklldvihtenklylvfeflhqdlkkfmdasaltgiplpliksylfqllqgla
    fchshrvlhrdlkpqnllintegaikladfglarafgvpvrtythevvtlwyrapeillg
    ckyystavdiwslgcifaemvtrralfpgdseidqlfrifrtlgtpdevvwpgvtsmpdy
    kpsfpkwarqdfskvvppldedgrsllsqmlhydpnkrisakaalahpffqdvtkpvphl
    rl
    

    Sequence, based on observed residues (ATOM records): (download)
    >4cfnC (C:)
    pgsmenfqkvekigegtygvvykarnkltgevvalkkirldtetegvpstaireisllke
    lnhpnivklldvihtenklylvfeflhqdlkkfmdasaltgiplpliksylfqllqglaf
    chshrvlhrdlkpqnllintegaikladfglarafgvpvrtythevvtlwyrapeillgc
    kyystavdiwslgcifaemvtrralfpgdseidqlfrifrtlgtpdevvwpgvtsmpdyk
    psfpkwarqdfskvvppldedgrsllsqmlhydpnkrisakaalahpffqdvtkpvp
    

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

    Sequence, based on observed residues (ATOM records): (download)
    >4cfnD (D:)
    pdyhedihtylremevkckpkvgymkkqpditnsmrailvdwlvevgeeyklqnetlhla
    vnyidrflssmsvlrgklqlvgtaamllaskfeeiyppevaefvyittytkkqvlrmehl
    vlkvltfdlaaptvnqfltqyflhqqpanckveslamflgelslidadpylkylpsviag
    aafhlalytvtgqswpeslirktgytleslkpclmdlhqtylkapqhaqqsirekyknsk
    yhgvsllnppetlnl