PDB entry 5xsu

View 5xsu on RCSB PDB site
Description: novel orally efficacious inhibitors complexed with PARP1
Class: transferase/transferase inhibitor
Keywords: complex structure, TRANSFERASE-TRANSFERASE INHIBITOR complex
Deposited on 2017-06-15, released 2018-04-25
The last revision prior to the SCOPe 2.07 freeze date was dated 2018-04-25, with a file datestamp of 2018-04-20.
Experiment type: XRAY
Resolution: 2.4 Å
R-factor: N/A
AEROSPACI score: 0.23 (click here for full SPACI score report)

Chains and heterogens:

  • Chain 'A':
    Compound: Poly [ADP-ribose] polymerase 1
    Species: Homo sapiens [TaxId:9606]
    Gene: PARP1, ADPRT, PPOL
    Database cross-references and differences (RAF-indexed):
    • Uniprot P09874 (5-End)
      • variant (105)
    Domains in SCOPe 2.07: d5xsua1, d5xsua2
  • Chain 'B':
    Compound: Poly [ADP-ribose] polymerase 1
    Species: Homo sapiens [TaxId:9606]
    Gene: PARP1, ADPRT, PPOL
    Database cross-references and differences (RAF-indexed):
    • Uniprot P09874 (5-End)
      • variant (105)
    Domains in SCOPe 2.07: d5xsub1, d5xsub2
  • Chain 'C':
    Compound: Poly [ADP-ribose] polymerase 1
    Species: Homo sapiens [TaxId:9606]
    Gene: PARP1, ADPRT, PPOL
    Database cross-references and differences (RAF-indexed):
    • Uniprot P09874 (5-354)
      • variant (105)
    Domains in SCOPe 2.07: d5xsuc1, d5xsuc2
  • Chain 'D':
    Compound: Poly [ADP-ribose] polymerase 1
    Species: Homo sapiens [TaxId:9606]
    Gene: PARP1, ADPRT, PPOL
    Database cross-references and differences (RAF-indexed):
    • Uniprot P09874
      • variant (105)
    Domains in SCOPe 2.07: d5xsud1, d5xsud2
  • Heterogens: SO4, 8E3, HOH

PDB Chain Sequences:

  • Chain 'A':
    Sequence, based on SEQRES records: (download)
    >5xsuA (A:)
    gplgsksklpkpvqdlikmifdvesmkkamveyeidlqkmplgklskrqiqaaysilsev
    qqavsqgssdsqildlsnrfytliphdfgmkkppllnnadsvqakaemldnlldievays
    llrggsddsskdpidvnyeklktdikvvdrdseeaeiirkyvknthatthnaydlevidi
    fkieregecqrykpfkqlhnrrllwhgsrttnfagilsqglriappeapvtgymfgkgiy
    fadmvsksanychtsqgdpiglillgevalgnmyelkhashisklpkgkhsvkglgkttp
    dpsanisldgvdvplgtgissgvndtsllyneyivydiaqvnlkyllklkfnfkt
    

    Sequence, based on observed residues (ATOM records): (download)
    >5xsuA (A:)
    ksklpkpvqdlikmifdvesmkkamveyeidlqkmplgklskrqiqaaysilsevqqavs
    qgssdsqildlsnrfytliphdfgmkkppllnnadsvqakaemldnlldievaysllrgg
    sskdpidvnyeklktdikvvdrdseeaeiirkyvknthatthnaydlevidifkierege
    cqrykpfkqlhnrrllwhgsrttnfagilsqglriappeapvtgymfgkgiyfadmvsks
    anychtsqgdpiglillgevalgnmyelkhashisklpkgkhsvkglgkttpdpsanisl
    dgvdvplgtgissgvndtsllyneyivydiaqvnlkyllklkfnfk
    

  • Chain 'B':
    Sequence, based on SEQRES records: (download)
    >5xsuB (B:)
    gplgsksklpkpvqdlikmifdvesmkkamveyeidlqkmplgklskrqiqaaysilsev
    qqavsqgssdsqildlsnrfytliphdfgmkkppllnnadsvqakaemldnlldievays
    llrggsddsskdpidvnyeklktdikvvdrdseeaeiirkyvknthatthnaydlevidi
    fkieregecqrykpfkqlhnrrllwhgsrttnfagilsqglriappeapvtgymfgkgiy
    fadmvsksanychtsqgdpiglillgevalgnmyelkhashisklpkgkhsvkglgkttp
    dpsanisldgvdvplgtgissgvndtsllyneyivydiaqvnlkyllklkfnfkt
    

    Sequence, based on observed residues (ATOM records): (download)
    >5xsuB (B:)
    ksklpkpvqdlikmifdvesmkkamveyeidlqkmplgklskrqiqaaysilsevqqaqg
    ssdsqildlsnrfytliphdfkkppllnnadsvqakaemldnlldievaysllrggkdpi
    dvnyeklktdikvvdrdseeaeiirkyvknthatthnaydlevidifkieregecqrykp
    fkqlhnrrllwhgsrttnfagilsqglriappeapvtgymfgkgiyfadmvsksanycht
    sqgdpiglillgevalgnmyelkhashisklpkgkhsvkglgkttpdpsanisldgvdvp
    lgtgissgvndtsllyneyivydiaqvnlkyllklkfnfk
    

  • Chain 'C':
    Sequence, based on SEQRES records: (download)
    >5xsuC (C:)
    gplgsksklpkpvqdlikmifdvesmkkamveyeidlqkmplgklskrqiqaaysilsev
    qqavsqgssdsqildlsnrfytliphdfgmkkppllnnadsvqakaemldnlldievays
    llrggsddsskdpidvnyeklktdikvvdrdseeaeiirkyvknthatthnaydlevidi
    fkieregecqrykpfkqlhnrrllwhgsrttnfagilsqglriappeapvtgymfgkgiy
    fadmvsksanychtsqgdpiglillgevalgnmyelkhashisklpkgkhsvkglgkttp
    dpsanisldgvdvplgtgissgvndtsllyneyivydiaqvnlkyllklkfnfkt
    

    Sequence, based on observed residues (ATOM records): (download)
    >5xsuC (C:)
    ksklpkpvqdlikmifdvesmkkamveyeidlqkmplgklskrqiqaaysilsevqqavl
    snrfytliphdppllnnadsvqakaemldnlldievaysllrgsskdpidvnyeklktdi
    kvvdrdseeaeiirkyvknthatthnaydlevidifkieregecqrykpfkqlhnrrllw
    hgsrttnfagilsqglriappeapvtgymfgkgiyfadmvsksanychtsqgdpiglill
    gevalgnmyelkhashklpkgkhsvkglgkttpdpsanisldgvdvplgtgissgvndts
    llyneyivydiaqvnlkyllklkfnfkt
    

  • Chain 'D':
    Sequence, based on SEQRES records: (download)
    >5xsuD (D:)
    gplgsksklpkpvqdlikmifdvesmkkamveyeidlqkmplgklskrqiqaaysilsev
    qqavsqgssdsqildlsnrfytliphdfgmkkppllnnadsvqakaemldnlldievays
    llrggsddsskdpidvnyeklktdikvvdrdseeaeiirkyvknthatthnaydlevidi
    fkieregecqrykpfkqlhnrrllwhgsrttnfagilsqglriappeapvtgymfgkgiy
    fadmvsksanychtsqgdpiglillgevalgnmyelkhashisklpkgkhsvkglgkttp
    dpsanisldgvdvplgtgissgvndtsllyneyivydiaqvnlkyllklkfnfkt
    

    Sequence, based on observed residues (ATOM records): (download)
    >5xsuD (D:)
    lpkpvqdlikmifdvesmkkamveyeikmlgklskrqiqaaysilevqqavdsqildlsn
    rytliphdppllnndsvqakaemldnlldievaysllrgsskdpidvnyeklktdikvvd
    rdseeaeiirkyvknthatthnaydlevidifkieregecqrykpfkqlhnrrllwhgsr
    ttnfagilsqglriappeapvtgymfgkgiyfadmvsksanychtsqgdpiglillgeva
    lgnmyelkhashisklpkgkhsvkglgkttpdpsanisldgvdvplgtgissgvndtsll
    yneyivydiaqvnlkyllklkfnf