PDB entry 4cfu

View 4cfu on RCSB PDB site
Description: Structure-based design of C8-substituted O6-cyclohexylmethoxyguanine CDK1 and 2 inhibitors.
Class: transferase
Keywords: transferase, structure-based drug design, conformational restraint, reversed binding mode
Deposited on 2013-11-19, released 2014-12-10
The last revision prior to the SCOPe 2.07 freeze date was dated 2014-12-10, with a file datestamp of 2014-12-05.
Experiment type: XRAY
Resolution: 2.2 Å
R-factor: 0.18383
AEROSPACI score: 0.33 (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 (1-4)
    Domains in SCOPe 2.07: d4cfua1, d4cfua2
  • Chain 'B':
    Compound: Cyclin-A2
    Species: Homo sapiens [TaxId:9606]
    Database cross-references and differences (RAF-indexed):
    • Uniprot P20248 (1-261)
      • expression tag (0)
      • conflict (132)
      • conflict (140)
      • conflict (186)
      • conflict (206-207)
      • conflict (215)
      • conflict (221)
      • conflict (229)
  • 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 (2-4)
    Domains in SCOPe 2.07: d4cfuc1, d4cfuc2
  • Chain 'D':
    Compound: Cyclin-A2
    Species: Homo sapiens [TaxId:9606]
    Database cross-references and differences (RAF-indexed):
    • Uniprot P20248 (2-261)
      • expression tag (0-1)
      • conflict (132)
      • conflict (140)
      • conflict (186)
      • conflict (206-207)
      • conflict (215)
      • conflict (221)
      • conflict (229)
  • Heterogens: 2WC, MG, HOH

PDB Chain Sequences:

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

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

  • Chain 'B':
    No sequence available.

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

    Sequence, based on observed residues (ATOM records): (download)
    >4cfuC (C:)
    pgsmenfqkvekigegtygvvykarnkltgevvalkkirldtetegvpstaireisllke
    lnhpnivklldvihtenklylvfeflhqdlkkfmdasaltgiplpliksylfqllqglaf
    chshrvlhrdlkpqnllintegaikladfglarafgvpvrtythevvtlwyrapeillgc
    kyystavdiwslgcifaemvtrralfpgdseidqlfrifrtlgtfskvvppldedgrsll
    sqmlhydpnkrisakaalahpffqdvtkpvphl
    

  • Chain 'D':
    No sequence available.