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TitleStructural basis for the binding of the anticancer compound 6-(7-nitro-2,1,3-benzoxadiazol-4-ylthio)hexanol to human glutathione s-transferases
Journal, issue, pagesCancer Res., Vol. 69, Page 8025-8034, Year 2009
Publish dateMar 30, 2009 (structure data deposition date)
AuthorsFederici, L. / Lo Sterzo, C. / Pezzola, S. / Di Matteo, A. / Scaloni, F. / Federici, G. / Caccuri, A.M.
External linksCancer Res. / PubMed:19808963
MethodsX-ray diffraction
Resolution1.53 - 2.5 Å
Structure data

PDB-3gur:
Crystal Structure of mu class glutathione S-transferase (GSTM2-2) in complex with glutathione and 6-(7-Nitro-2,1,3-benzoxadiazol-4-ylthio)hexanol (NBDHEX)
Method: X-RAY DIFFRACTION / Resolution: 2.5 Å

PDB-3gus:
Crystal strcture of human Pi class glutathione S-transferase GSTP1-1 in complex with 6-(7-Nitro-2,1,3-benzoxadiazol-4-ylthio)hexanol (NBDHEX)
Method: X-RAY DIFFRACTION / Resolution: 1.53 Å

PDB-3ie3:
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
Method: X-RAY DIFFRACTION / Resolution: 1.8 Å

Chemicals

ChemComp-BYG:
L-gamma-glutamyl-S-{(4R)-4-[(6-hydroxyhexyl)sulfanyl]-7-nitro-4,5-dihydro-2,1,3-benzoxadiazol-4-yl}-L-cysteinylglycine

ChemComp-GSH:
GLUTATHIONE

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-HOH:
WATER

ChemComp-N11:
6-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]hexan-1-ol

ChemComp-MES:
2-(N-MORPHOLINO)-ETHANESULFONIC ACID / pH buffer*YM

ChemComp-SO4:
SULFATE ION

Source
  • homo sapiens (human)
KeywordsTRANSFERASE/TRANSFERASE INHIBITOR / GSTM2-2-inhibitor complex / glutathione-NBDHEX covalent complex (sigma-complex) / TRANSFERASE-TRANSFERASE INHIBITOR complex / GSTP1-1 in complex with glutathione and NBDHEX / Phosphoprotein / detoxification / multidrug resistance / cancer treatment

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