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Structure paper

TitleDesign and synthesis of novel macrocyclic 2-amino-6-arylpyrimidine Hsp90 inhibitors
Journal, issue, pagesBioorg. Med. Chem. Lett., Vol. 22, Page 1136-1141, Year 2012
Publish dateAug 24, 2011 (structure data deposition date)
AuthorsSuda, A. / Koyano, H. / Hayase, T. / Hada, K. / Kawasaki, K. / Komiyama, S. / Hasegawa, K. / Fukami, T.A. / Sato, S. / Miura, T. ...Suda, A. / Koyano, H. / Hayase, T. / Hada, K. / Kawasaki, K. / Komiyama, S. / Hasegawa, K. / Fukami, T.A. / Sato, S. / Miura, T. / Ono, N. / Yamazaki, T. / Saitoh, R. / Shimma, N. / Shiratori, Y. / Tsukuda, T.
External linksBioorg. Med. Chem. Lett. / PubMed:22192591
MethodsX-ray diffraction
Resolution1.39 - 1.52 Å
Structure data

PDB-3vha:
Hsp90 alpha N-terminal domain in complex with a macrocyclic inhibitor
Method: X-RAY DIFFRACTION / Resolution: 1.39 Å

PDB-3vhc:
Hsp90 alpha N-terminal domain in complex with a macrocyclic inhibitor
Method: X-RAY DIFFRACTION / Resolution: 1.41 Å

PDB-3vhd:
Hsp90 alpha N-terminal domain in complex with a macrocyclic inhibitor, CH5164840
Method: X-RAY DIFFRACTION / Resolution: 1.52 Å

Chemicals

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

ChemComp-VHA:
22-methyl-13,18-dioxa-7-thia-3,5-diazatetracyclo[17.3.1.1~2,6~.1~8,12~]pentacosa-1(23),2(25),3,5,8(24),9,11,19,21-nonaen-4-amine

ChemComp-HOH:
WATER

ChemComp-VHC:
4-amino-20,22-dimethyl-13-oxa-7-thia-3,5,17-triazatetracyclo[17.3.1.1~2,6~.1~8,12~]pentacosa-1(23),2(25),3,5,8(24),9,11,19,21-nonaen-18-one

ChemComp-MG:
Unknown entry

ChemComp-VHE:
4-amino-18,20-dimethyl-7-thia-3,5,11,15-tetraazatricyclo[15.3.1.1(2,6)]docosa-1(20),2,4,6(22),17(21),18-hexaene-10,16-dione

Source
  • homo sapiens (human)
KeywordsCHAPERONE/CHAPERONE INHIBITOR / chaperone-chaperone inhibitor complex

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