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 SCOP 1.75 freeze date was dated 2008-07-22, with a file datestamp of 2008-07-18.
Experiment type: XRAY
Resolution: 2.4 Å
R-factor: 0.28
AEROSPACI score: 0.27 (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 SCOP 1.75: d2p8ka1
  • 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 SCOP 1.75: d2p8kb1
  • 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 SCOP 1.75: d2p8kc1
  • 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 SCOP 1.75: d2p8kd1
  • 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 SCOP 1.75: d2p8ke1
  • 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 SCOP 1.75: d2p8kf1
  • 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 SCOP 1.75: d2p8kg1
  • 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 SCOP 1.75: d2p8kh1
  • 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