PDB entry 4hhy

View 4hhy on RCSB PDB site
Description: Crystal structure of PARP catalytic domain in complex with novel inhibitors
Class: transferase/transferase inhibitor
Keywords: Polymerase, TRANSFERASE-TRANSFERASE INHIBITOR complex
Deposited on 2012-10-10, released 2013-03-27
The last revision prior to the SCOPe 2.06 freeze date was dated 2013-04-24, with a file datestamp of 2013-04-19.
Experiment type: XRAY
Resolution: 2.36 Å
R-factor: 0.24
AEROSPACI score: 0.3 (click here for full SPACI score report)

Chains and heterogens:

  • Chain 'A':
    Compound: Poly [ADP-ribose] polymerase 1
    Species: Homo sapiens [TaxId:9606]
    Gene: ADPRT, PARP1, PPOL
    Database cross-references and differences (RAF-indexed):
    • Uniprot P09874
      • conflict (105)
    Domains in SCOPe 2.06: d4hhya1, d4hhya2
  • Chain 'B':
    Compound: Poly [ADP-ribose] polymerase 1
    Species: Homo sapiens [TaxId:9606]
    Gene: ADPRT, PARP1, PPOL
    Database cross-references and differences (RAF-indexed):
    • Uniprot P09874
      • conflict (105)
    Domains in SCOPe 2.06: d4hhyb1, d4hhyb2
  • Chain 'C':
    Compound: Poly [ADP-ribose] polymerase 1
    Species: Homo sapiens [TaxId:9606]
    Gene: ADPRT, PARP1, PPOL
    Database cross-references and differences (RAF-indexed):
    • Uniprot P09874 (Start-354)
      • conflict (105)
    Domains in SCOPe 2.06: d4hhyc1, d4hhyc2
  • Chain 'D':
    Compound: Poly [ADP-ribose] polymerase 1
    Species: Homo sapiens [TaxId:9606]
    Gene: ADPRT, PARP1, PPOL
    Database cross-references and differences (RAF-indexed):
    • Uniprot P09874
      • conflict (105)
    Domains in SCOPe 2.06: d4hhyd1, d4hhyd2
  • Heterogens: 15R, SO4, PEG, HOH

PDB Chain Sequences:

  • Chain 'A':
    Sequence, based on SEQRES records: (download)
    >4hhyA (A:)
    gplgsksklpkpvqdlikmifdvesmkkamveyeidlqkmplgklskrqiqaaysilsev
    qqavsqgssdsqildlsnrfytliphdfgmkkppllnnadsvqakaemldnlldievays
    llrggsddsskdpidvnyeklktdikvvdrdseeaeiirkyvknthatthnaydlevidi
    fkieregecqrykpfkqlhnrrllwhgsrttnfagilsqglriappeapvtgymfgkgiy
    fadmvsksanychtsqgdpiglillgevalgnmyelkhashisklpkgkhsvkglgkttp
    dpsanisldgvdvplgtgissgvndtsllyneyivydiaqvnlkyllklkfnfkt
    

    Sequence, based on observed residues (ATOM records): (download)
    >4hhyA (A:)
    ksklpkpvqdlikmifdvesmkkamveyeidlqkmplgklskrqiqaaysilsevqqavs
    qgssdsqildlsnrfytliphdfgmkkppllnnadsvqakaemldnlldievaysllrgg
    sddsskdpidvnyeklktdikvvdrdseeaeiirkyvknthatthnaydlevidifkier
    egecqrykpfkqlhnrrllwhgsrttnfagilsqglriappeapvtgymfgkgiyfadmv
    sksanychtsqgdpiglillgevalgnmyelkhashisklpkgkhsvkglgkttpdpsan
    isldgvdvplgtgissgvndtsllyneyivydiaqvnlkyllklkfnfk
    

  • Chain 'B':
    Sequence, based on SEQRES records: (download)
    >4hhyB (B:)
    gplgsksklpkpvqdlikmifdvesmkkamveyeidlqkmplgklskrqiqaaysilsev
    qqavsqgssdsqildlsnrfytliphdfgmkkppllnnadsvqakaemldnlldievays
    llrggsddsskdpidvnyeklktdikvvdrdseeaeiirkyvknthatthnaydlevidi
    fkieregecqrykpfkqlhnrrllwhgsrttnfagilsqglriappeapvtgymfgkgiy
    fadmvsksanychtsqgdpiglillgevalgnmyelkhashisklpkgkhsvkglgkttp
    dpsanisldgvdvplgtgissgvndtsllyneyivydiaqvnlkyllklkfnfkt
    

    Sequence, based on observed residues (ATOM records): (download)
    >4hhyB (B:)
    sklpkpvqdlikmifdvesmkkamveyeidlqkmplgklskrqiqaaysilsevqqavsq
    gssdsqildlsnrfytliphdfgmkkppllnnadsvqakaemldnlldievaysllrdpi
    dvnyeklktdikvvdrdseeaeiirkyvknthatthnaydlevidifkieregecqrykp
    fkqlhnrrllwhgsrttnfagilsqglriappeapvtgymfgkgiyfadmvsksanycht
    sqgdpiglillgevalgnmyelkhashisklpkgkhsvkglgkttpdpsanisldgvdvp
    lgtgissgvndtsllyneyivydiaqvnlkyllklkfnfk
    

  • Chain 'C':
    Sequence, based on SEQRES records: (download)
    >4hhyC (C:)
    gplgsksklpkpvqdlikmifdvesmkkamveyeidlqkmplgklskrqiqaaysilsev
    qqavsqgssdsqildlsnrfytliphdfgmkkppllnnadsvqakaemldnlldievays
    llrggsddsskdpidvnyeklktdikvvdrdseeaeiirkyvknthatthnaydlevidi
    fkieregecqrykpfkqlhnrrllwhgsrttnfagilsqglriappeapvtgymfgkgiy
    fadmvsksanychtsqgdpiglillgevalgnmyelkhashisklpkgkhsvkglgkttp
    dpsanisldgvdvplgtgissgvndtsllyneyivydiaqvnlkyllklkfnfkt
    

    Sequence, based on observed residues (ATOM records): (download)
    >4hhyC (C:)
    ksklpkpvqdlikmifdvesmkkamveyeidlqkmplgklskrqiqaaysilsevqqavd
    sqildlsnrfytliphdfgmkkppllnnadsvqakaemldnlldievaysllrggsddss
    kdpidvnyeklktdikvvdrdseeaeiirkyvknthatthnaydlevidifkieregecq
    rykpfkqlhnrrllwhgsrttnfagilsqglriappeapvtgymfgkgiyfadmvsksan
    ychtsqgdpiglillgevalgnmyelkhashisklpkgkhsvkglgkttpdpsanisldg
    vdvplgtgissgvndtsllyneyivydiaqvnlkyllklkfnfkt
    

  • Chain 'D':
    Sequence, based on SEQRES records: (download)
    >4hhyD (D:)
    gplgsksklpkpvqdlikmifdvesmkkamveyeidlqkmplgklskrqiqaaysilsev
    qqavsqgssdsqildlsnrfytliphdfgmkkppllnnadsvqakaemldnlldievays
    llrggsddsskdpidvnyeklktdikvvdrdseeaeiirkyvknthatthnaydlevidi
    fkieregecqrykpfkqlhnrrllwhgsrttnfagilsqglriappeapvtgymfgkgiy
    fadmvsksanychtsqgdpiglillgevalgnmyelkhashisklpkgkhsvkglgkttp
    dpsanisldgvdvplgtgissgvndtsllyneyivydiaqvnlkyllklkfnfkt
    

    Sequence, based on observed residues (ATOM records): (download)
    >4hhyD (D:)
    lpkpvqdlikmifdvkamvedlqgklskrqiqaaysilsevqqavsqgssdsqildlsnr
    fytliphdnnadsvqakaemldnlldievayslpidvnyeklktdikvvdrdseeaeiir
    kyvknthatthnaydlevidifkieregecqrykpfkqlhnrrllwhgsrttnfagilsq
    glriappeapvtgymfgkgiyfadmvsksanychtsqgdpiglillgevalgnmyelkha
    shisklpkgkhsvkglgkttpdpsanisldgvdvplgtgissgvndtsllyneyivydia
    qvnlkyllk