4XIQ

Discovery of novel oxazepine and diazepine carboxamides as two new classes of heat shock protein 90 inhibitors

Summary for 4XIQ

Entry DOI	10.2210/pdb4xiq/pdb
Related	4XIP 4XIR 4XIT
Descriptor	Heat shock protein HSP 90-alpha, 8,11,11-trimethyl-9-oxo-6,7,9,10,11,12-hexahydroindolo[2,1-d][1,5]benzoxazepine-3-carboxamide, GLYCEROL, ... (4 entities in total)
Functional Keywords	chaperone-chaperone inhibitor complex, chaperone/chaperone inhibitor
Biological source	Homo sapiens (Human)
Cellular location	Cytoplasm: P07900
Total number of polymer chains	1
Total formula weight	26705.99
Authors	Neubert, T.,Zuccola, H.J. (deposition date: 2015-01-07, release date: 2015-03-04, Last modification date: 2024-02-28)
Primary citation	Neubert, T.,Numa, M.,Ernst, J.,Clemens, J.,Krenitsky, P.,Liu, M.,Fleck, B.,Woody, L.,Zuccola, H.,Stamos, D. Discovery of novel oxazepine and diazepine carboxamides as two new classes of heat shock protein 90 inhibitors. Bioorg.Med.Chem.Lett., 25:1338-1342, 2015 Cited by PubMed Abstract: Two novel series of oxazepine and diazepine based HSP90 inhibitors are reported. This effort relied on structure based design and isothermal calorimetry to identify small drug like macrocycles. Computational modelling was used to build into a solvent exposed pocket near the opening of the ATP binding site, which led to potent inhibitors of HSP90 (25-30). PubMed: 25677667 DOI: 10.1016/j.bmcl.2015.01.023 PDB entries with the same primary citation
Experimental method	X-RAY DIFFRACTION (1.84 Å)

Structure validation