PDB entry 3ie3

View 3ie3 on RCSB PDB site
Description: Structural basis for the binding of the anti-cancer compound 6-(7-Nitro-2,1,3-benzoxadiazol-4-ylthio)hexanol (NBDHEX) to human glutathione S-transferases
Class: transferase/transferase inhibitor
Keywords: detoxification, multidrug resistance, cancer treatment, Phosphoprotein, TRANSFERASE-TRANSFERASE INHIBITOR complex
Deposited on 2009-07-22, released 2009-10-27
The last revision prior to the SCOPe 2.07 freeze date was dated 2011-12-14, with a file datestamp of 2011-12-09.
Experiment type: XRAY
Resolution: 1.8 Å
R-factor: 0.18
AEROSPACI score: 0.44 (click here for full SPACI score report)

Chains and heterogens:

  • Chain 'A':
    Compound: Glutathione S-transferase P
    Species: Homo sapiens [TaxId:9606]
    Gene: GSTP1
    Database cross-references and differences (RAF-indexed):
    • Uniprot P09211 (0-208)
      • engineered (103)
    Domains in SCOPe 2.07: d3ie3a1, d3ie3a2
  • Chain 'B':
    Compound: Glutathione S-transferase P
    Species: Homo sapiens [TaxId:9606]
    Gene: GSTP1
    Database cross-references and differences (RAF-indexed):
    • Uniprot P09211 (Start-208)
      • engineered (103)
    Domains in SCOPe 2.07: d3ie3b1, d3ie3b2
  • Heterogens: GSH, N11, MES, HOH

PDB Chain Sequences:

  • Chain 'A':
    Sequence; same for both SEQRES and ATOM records: (download)
    >3ie3A (A:)
    ppytvvyfpvrgrcaalrmlladqgqswkeevvtvetwqegslkasclygqlpkfqdgdl
    tlyqsntilrhlgrtlglygkdqqeaalvdmvndgvedlrckyasliytnyeagkddyvk
    alpgqlkpfetllsqnqggktfivgdqisfadynlldlllihevlapgcldafpllsayv
    grlsarpklkaflaspeyvnlpingngkq
    

  • Chain 'B':
    Sequence, based on SEQRES records: (download)
    >3ie3B (B:)
    ppytvvyfpvrgrcaalrmlladqgqswkeevvtvetwqegslkasclygqlpkfqdgdl
    tlyqsntilrhlgrtlglygkdqqeaalvdmvndgvedlrckyasliytnyeagkddyvk
    alpgqlkpfetllsqnqggktfivgdqisfadynlldlllihevlapgcldafpllsayv
    grlsarpklkaflaspeyvnlpingngkq
    

    Sequence, based on observed residues (ATOM records): (download)
    >3ie3B (B:)
    pytvvyfpvrgrcaalrmlladqgqswkeevvtvetwqegslkasclygqlpkfqdgdlt
    lyqsntilrhlgrtlglygkdqqeaalvdmvndgvedlrckyasliytnyeagkddyvka
    lpgqlkpfetllsqnqggktfivgdqisfadynlldlllihevlapgcldafpllsayvg
    rlsarpklkaflaspeyvnlpingngkq