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Structure paper

TitleLead generation of heat shock protein 90 inhibitors by a combination of fragment-based approach, virtual screening, and structure-based drug design
Journal, issue, pagesBioorg. Med. Chem. Lett., Vol. 21, Page 5778-5783, Year 2011
Publish dateJul 21, 2011 (structure data deposition date)
AuthorsMiura, T. / Fukami, T.A. / Hasegawa, K. / Ono, N. / Suda, A. / Shindo, H. / Yoon, D.O. / Kim, S.J. / Na, Y.J. / Aoki, Y. ...Miura, T. / Fukami, T.A. / Hasegawa, K. / Ono, N. / Suda, A. / Shindo, H. / Yoon, D.O. / Kim, S.J. / Na, Y.J. / Aoki, Y. / Shimma, N. / Tsukuda, T. / Shiratori, Y.
External linksBioorg. Med. Chem. Lett. / PubMed:21875802
MethodsX-ray diffraction
Resolution1.35 - 2.1 Å
Structure data

PDB-3b24:
Hsp90 alpha N-terminal domain in complex with an aminotriazine fragment molecule
Method: X-RAY DIFFRACTION / Resolution: 1.7 Å

PDB-3b25:
Hsp90 alpha N-terminal domain in complex with an inhibitor CH4675194
Method: X-RAY DIFFRACTION / Resolution: 1.75 Å

PDB-3b26:
Hsp90 alpha N-terminal domain in complex with an inhibitor Ro1127850
Method: X-RAY DIFFRACTION / Resolution: 2.1 Å

PDB-3b27:
Hsp90 alpha N-terminal domain in complex with an inhibitor Ro4919127
Method: X-RAY DIFFRACTION / Resolution: 1.5 Å

PDB-3b28:
Hsp90 alpha N-terminal domain in complex with an inhibitor CH5015765
Method: X-RAY DIFFRACTION / Resolution: 1.35 Å

Chemicals

ChemComp-MG:
Unknown entry

ChemComp-B2J:
4-(ethylsulfanyl)-6-methyl-1,3,5-triazin-2-amine

ChemComp-HOH:
WATER

ChemComp-B2K:
4-Methyl-6-(toluene-4-sulfonyl)-pyrimidin-2-ylamine

ChemComp-B2L:
4-(1H,3H-benzo[de]isochromen-6-yl)-6-methylpyrimidin-2-amine

ChemComp-B2T:
4-(2-chlorophenyl)-6-(methylsulfanyl)-1,3,5-triazin-2-amine

ChemComp-GOL:
GLYCEROL

ChemComp-B2X:
4-(5-chloro-1H,3H-benzo[de]isochromen-6-yl)-6-(methylsulfanyl)-1,3,5-triazin-2-amine

Source
  • homo sapiens (human)
KeywordsChaperone/Chaperone inhibitor / Chaperone-Chaperone inhibitor complex

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