3K99
HSP90 N-terminal domain in complex with 4-(1,3-dihydro-2H-isoindol-2-ylcarbonyl)benzene-1,3-diol
Summary for 3K99
| Entry DOI | 10.2210/pdb3k99/pdb |
| Related | 3K97 3K98 |
| Descriptor | Heat shock protein HSP 90-alpha, 4-(1,3-dihydro-2H-isoindol-2-ylcarbonyl)benzene-1,3-diol (3 entities in total) |
| Functional Keywords | hsp90, n-terminal domain, atp binding domain, inhibition, acetylation, alternative splicing, atp-binding, chaperone, cytoplasm, nucleotide-binding, phosphoprotein, stress response |
| Biological source | Homo sapiens (human) |
| Cellular location | Cytoplasm: P07900 |
| Total number of polymer chains | 4 |
| Total formula weight | 106668.00 |
| Authors | Gajiwala, K.S.,Davies II, J.F. (deposition date: 2009-10-15, release date: 2010-02-09, Last modification date: 2024-02-21) |
| Primary citation | Kung, P.P.,Huang, B.,Zhang, G.,Zhou, J.Z.,Wang, J.,Digits, J.A.,Skaptason, J.,Yamazaki, S.,Neul, D.,Zientek, M.,Elleraas, J.,Mehta, P.,Yin, M.J.,Hickey, M.J.,Gajiwala, K.S.,Rodgers, C.,Davies, J.F.,Gehring, M.R. Dihydroxyphenylisoindoline amides as orally bioavailable inhibitors of the heat shock protein 90 (hsp90) molecular chaperone. J.Med.Chem., 53:499-503, 2010 Cited by PubMed Abstract: The discovery and optimization of potency and metabolic stability of a novel class of dihyroxyphenylisoindoline amides as Hsp90 inhibitors are presented. Optimization of a screening hit using structure-based design and modification of log D and chemical structural features led to the identification of a class of orally bioavailable non-quinone-containing Hsp90 inhibitors. This class is exemplified by 14 and 15, which possess improved cell potency and pharmacokinetic profiles compared with the original screening hit. PubMed: 19908836DOI: 10.1021/jm901209q PDB entries with the same primary citation |
| Experimental method | X-RAY DIFFRACTION (2.1 Å) |
Structure validation
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