PDB entry 2p8k

View 2p8k on RCSB PDB site
Description: Selective screening and design to identify inhibitors of Leishmania major pteridine reductase 1.
Class: oxidoreductase
Keywords: short-chain reductase, leishmania, trypanosoma, ptr1, inhibitor, oxidoreductase
Deposited on 2007-03-22, released 2007-12-25
The last revision prior to the SCOPe 2.07 freeze date was dated 2009-05-05, with a file datestamp of 2009-05-01.
Experiment type: XRAY
Resolution: 2.4 Å
R-factor: 0.28
AEROSPACI score: 0.24 (click here for full SPACI score report)

Chains and heterogens:

  • Chain 'A':
    Compound: pteridine reductase 1
    Species: Leishmania major [TaxId:5664]
    Gene: PTR1, HMTXR
    Database cross-references and differences (RAF-indexed):
    • Uniprot Q01782 (Start-287)
      • see remark 999 (161)
    Domains in SCOPe 2.07: d2p8ka_
  • Chain 'B':
    Compound: pteridine reductase 1
    Species: Leishmania major [TaxId:5664]
    Gene: PTR1, HMTXR
    Database cross-references and differences (RAF-indexed):
    • Uniprot Q01782 (Start-287)
      • see remark 999 (161)
    Domains in SCOPe 2.07: d2p8kb_
  • Chain 'C':
    Compound: pteridine reductase 1
    Species: Leishmania major [TaxId:5664]
    Gene: PTR1, HMTXR
    Database cross-references and differences (RAF-indexed):
    • Uniprot Q01782 (Start-287)
      • see remark 999 (161)
    Domains in SCOPe 2.07: d2p8kc_
  • Chain 'D':
    Compound: pteridine reductase 1
    Species: Leishmania major [TaxId:5664]
    Gene: PTR1, HMTXR
    Database cross-references and differences (RAF-indexed):
    • Uniprot Q01782 (Start-287)
      • see remark 999 (161)
    Domains in SCOPe 2.07: d2p8kd_
  • Chain 'E':
    Compound: pteridine reductase 1
    Species: Leishmania major [TaxId:5664]
    Gene: PTR1, HMTXR
    Database cross-references and differences (RAF-indexed):
    • Uniprot Q01782 (Start-287)
      • see remark 999 (161)
    Domains in SCOPe 2.07: d2p8ke_
  • Chain 'F':
    Compound: pteridine reductase 1
    Species: Leishmania major [TaxId:5664]
    Gene: PTR1, HMTXR
    Database cross-references and differences (RAF-indexed):
    • Uniprot Q01782 (Start-287)
      • see remark 999 (161)
    Domains in SCOPe 2.07: d2p8kf_
  • Chain 'G':
    Compound: pteridine reductase 1
    Species: Leishmania major [TaxId:5664]
    Gene: PTR1, HMTXR
    Database cross-references and differences (RAF-indexed):
    • Uniprot Q01782 (Start-287)
      • see remark 999 (161)
    Domains in SCOPe 2.07: d2p8kg_
  • Chain 'H':
    Compound: pteridine reductase 1
    Species: Leishmania major [TaxId:5664]
    Gene: PTR1, HMTXR
    Database cross-references and differences (RAF-indexed):
    • Uniprot Q01782 (Start-287)
      • see remark 999 (161)
    Domains in SCOPe 2.07: d2p8kh_
  • Heterogens: NAP, DYP, HOH

PDB Chain Sequences:

  • Chain 'A':
    Sequence, based on SEQRES records: (download)
    >2p8kA (A:)
    mtaptvpvalvtgaakrlgrsiaeglhaegyavclhyhrsaaeanalsatlnarrpnsai
    tvqadlsnvatapvsgadgsapvtlftrcaelvaacythwgrcdvlvnnassfyptpllr
    ndedghepcvgdreametatadlfgsnaiapyflikafahrvagtpakhrgtnysiinmv
    damtnqpllgytiytmakgalegltrsaalelaplqirvngvgpglsvlvddmppavweg
    hrskvplyqrdssaaevsdvviflcsskakyitgtcvkvdggysltra
    

    Sequence, based on observed residues (ATOM records): (download)
    >2p8kA (A:)
    tvpvalvtgaakrlgrsiaeglhaegyavclhyhrsaaeanalsatlnarrpnsaitvqa
    dlsnvatapvadgsapvtlftrcaelvaacythwgrcdvlvnnassfyptpllrngdrea
    metatadlfgsnaiapyflikafahrvagtpakhrgtnysiinmvdamtnqpllgytiyt
    makgalegltrsaalelaplqirvngvgpglsvlvddmppavweghrskvplyqrdssaa
    evsdvviflcsskakyitgtcvkvdggysltra
    

  • Chain 'B':
    Sequence, based on SEQRES records: (download)
    >2p8kB (B:)
    mtaptvpvalvtgaakrlgrsiaeglhaegyavclhyhrsaaeanalsatlnarrpnsai
    tvqadlsnvatapvsgadgsapvtlftrcaelvaacythwgrcdvlvnnassfyptpllr
    ndedghepcvgdreametatadlfgsnaiapyflikafahrvagtpakhrgtnysiinmv
    damtnqpllgytiytmakgalegltrsaalelaplqirvngvgpglsvlvddmppavweg
    hrskvplyqrdssaaevsdvviflcsskakyitgtcvkvdggysltra
    

    Sequence, based on observed residues (ATOM records): (download)
    >2p8kB (B:)
    tvpvalvtgaakrlgrsiaeglhaegyavclhyhrsaaeanalsatlnarrpnsaitvqa
    dlsnvatapvgadgsapvtlftrcaelvaacythwgrcdvlvnnassfyptpllrgdrea
    metatadlfgsnaiapyflikafahrvagtpakhrgtnysiinmvdamtnqpllgytiyt
    makgalegltrsaalelaplqirvngvgpglsvlvddmppavweghrskvplyqrdssaa
    evsdvviflcsskakyitgtcvkvdggysltra
    

  • Chain 'C':
    Sequence, based on SEQRES records: (download)
    >2p8kC (C:)
    mtaptvpvalvtgaakrlgrsiaeglhaegyavclhyhrsaaeanalsatlnarrpnsai
    tvqadlsnvatapvsgadgsapvtlftrcaelvaacythwgrcdvlvnnassfyptpllr
    ndedghepcvgdreametatadlfgsnaiapyflikafahrvagtpakhrgtnysiinmv
    damtnqpllgytiytmakgalegltrsaalelaplqirvngvgpglsvlvddmppavweg
    hrskvplyqrdssaaevsdvviflcsskakyitgtcvkvdggysltra
    

    Sequence, based on observed residues (ATOM records): (download)
    >2p8kC (C:)
    vpvalvtgaakrlgrsiaeglhaegyavclhyhrsaaeanalsatlnarrpnsaitvqad
    lsnvatapsapvtlftrcaelvaacythwgrcdvlvnnassfyptpllrndreametata
    dlfgsnaiapyflikafahrvagtpakhrgtnysiinmvdamtnqpllgytiytmakgal
    egltrsaalelaplqirvngvgpglsvlveghrskvplyqrdssaaevsdvviflcsska
    kyitgtcvkvdggysltra
    

  • Chain 'D':
    Sequence, based on SEQRES records: (download)
    >2p8kD (D:)
    mtaptvpvalvtgaakrlgrsiaeglhaegyavclhyhrsaaeanalsatlnarrpnsai
    tvqadlsnvatapvsgadgsapvtlftrcaelvaacythwgrcdvlvnnassfyptpllr
    ndedghepcvgdreametatadlfgsnaiapyflikafahrvagtpakhrgtnysiinmv
    damtnqpllgytiytmakgalegltrsaalelaplqirvngvgpglsvlvddmppavweg
    hrskvplyqrdssaaevsdvviflcsskakyitgtcvkvdggysltra
    

    Sequence, based on observed residues (ATOM records): (download)
    >2p8kD (D:)
    tvpvalvtgaakrlgrsiaeglhaegyavclhyhrsaaeanalsatlnarrpnsaitvqa
    dlsnvatapvapvtlftrcaelvaacythwgrcdvlvnnassfyptpllrreametatad
    lfgsnaiapyflikafahrvagtpakhrgtnysiinmvdamtnqpllgytiytmakgale
    gltrsaalelaplqirvngvgpglsvlvddmvweghrskvplyqrdssaaevsdvviflc
    sskakyitgtcvkvdggysltra
    

  • Chain 'E':
    Sequence, based on SEQRES records: (download)
    >2p8kE (E:)
    mtaptvpvalvtgaakrlgrsiaeglhaegyavclhyhrsaaeanalsatlnarrpnsai
    tvqadlsnvatapvsgadgsapvtlftrcaelvaacythwgrcdvlvnnassfyptpllr
    ndedghepcvgdreametatadlfgsnaiapyflikafahrvagtpakhrgtnysiinmv
    damtnqpllgytiytmakgalegltrsaalelaplqirvngvgpglsvlvddmppavweg
    hrskvplyqrdssaaevsdvviflcsskakyitgtcvkvdggysltra
    

    Sequence, based on observed residues (ATOM records): (download)
    >2p8kE (E:)
    vpvalvtgaakrlgrsiaeglhaegyavclhyhrsaaeanalsatlnarrpnsaitvqad
    lsnvatapapvtlftrcaelvaacythwgrcdvlvnnassfyptpllrgdreametatad
    lfgsnaiapyflikafahrvagtpakhrgtnysiinmvdamtnqpllgytiytmakgale
    gltrsaalelaplqirvngvgpglsvlvddmppavweghrskvplyqrdssaaevsdvvi
    flcsskakyitgtcvkvdggysltra
    

  • Chain 'F':
    Sequence, based on SEQRES records: (download)
    >2p8kF (F:)
    mtaptvpvalvtgaakrlgrsiaeglhaegyavclhyhrsaaeanalsatlnarrpnsai
    tvqadlsnvatapvsgadgsapvtlftrcaelvaacythwgrcdvlvnnassfyptpllr
    ndedghepcvgdreametatadlfgsnaiapyflikafahrvagtpakhrgtnysiinmv
    damtnqpllgytiytmakgalegltrsaalelaplqirvngvgpglsvlvddmppavweg
    hrskvplyqrdssaaevsdvviflcsskakyitgtcvkvdggysltra
    

    Sequence, based on observed residues (ATOM records): (download)
    >2p8kF (F:)
    tvpvalvtgaakrlgrsiaeglhaegyavclhyhrsaaeanalsatlnarrpnsaitvqa
    dlsnvatapsapvtlftrcaelvaacythwgrcdvlvnnassfyptpllrndgdreamet
    atadlfgsnaiapyflikafahrvagtpakhrgtnysiinmvdamtnqpllgytiytmak
    galegltrsaalelaplqirvngvgpglsvlvddmppavweghrskvplyqrdssaaevs
    dvviflcsskakyitgtcvkvdggysltra
    

  • Chain 'G':
    Sequence, based on SEQRES records: (download)
    >2p8kG (G:)
    mtaptvpvalvtgaakrlgrsiaeglhaegyavclhyhrsaaeanalsatlnarrpnsai
    tvqadlsnvatapvsgadgsapvtlftrcaelvaacythwgrcdvlvnnassfyptpllr
    ndedghepcvgdreametatadlfgsnaiapyflikafahrvagtpakhrgtnysiinmv
    damtnqpllgytiytmakgalegltrsaalelaplqirvngvgpglsvlvddmppavweg
    hrskvplyqrdssaaevsdvviflcsskakyitgtcvkvdggysltra
    

    Sequence, based on observed residues (ATOM records): (download)
    >2p8kG (G:)
    vpvalvtgaakrlgrsiaeglhaegyavclhyhrsaaeanalsatlnarrpnsaitvqad
    lsnvatapapvtlftrcaelvaacythwgrcdvlvnnassfyptpllrndreametatad
    lfgsnaiapyflikafahrvagtpakhrgtnysiinmvdamtnqpllgytiytmakgale
    gltrsaalelaplqirvngvgpglsvlvddmeghrskvplyqrdssaaevsdvviflcss
    kakyitgtcvkvdggysltra
    

  • Chain 'H':
    Sequence, based on SEQRES records: (download)
    >2p8kH (H:)
    mtaptvpvalvtgaakrlgrsiaeglhaegyavclhyhrsaaeanalsatlnarrpnsai
    tvqadlsnvatapvsgadgsapvtlftrcaelvaacythwgrcdvlvnnassfyptpllr
    ndedghepcvgdreametatadlfgsnaiapyflikafahrvagtpakhrgtnysiinmv
    damtnqpllgytiytmakgalegltrsaalelaplqirvngvgpglsvlvddmppavweg
    hrskvplyqrdssaaevsdvviflcsskakyitgtcvkvdggysltra
    

    Sequence, based on observed residues (ATOM records): (download)
    >2p8kH (H:)
    tvpvalvtgaakrlgrsiaeglhaegyavclhyhrsaaeanalsatlnarrpnsaitvqa
    dlsnvatapapvtlftrcaelvaacythwgrcdvlvnnassfyptpllrndgdreameta
    tadlfgsnaiapyflikafahrvagtpakhrgtnysiinmvdamtnqpllgytiytmakg
    alegltrsaalelaplqirvngvgpglsvlvddeghrskvplyqrdssaaevsdvviflc
    sskakyitgtcvkvdggysltra