3VSY

High-resolution crystal structure of wild-type KSI in the apo form at neutral pH

Summary for 3VSY

• Entry DOI: 10.2210/pdb3vsy/pdb
• Descriptor: Steroid Delta-isomerase, SULFATE ION (3 entities in total)
• Functional Keywords: alpha-beta roll, isomerase, steroid, oxyanion-hole, intracellular
• Biological source: Pseudomonas putida
• Total number of polymer chains: 2
• Total formula weight: 29200.89

Authors

Caaveiro, J.M.M.,Kobe, A.,Tsumoto, K. (deposition date: 2012-05-16, release date: 2013-02-27, Last modification date: 2023-11-08)

Primary citation

Kobe, A.,Caaveiro, J.M.M.,Tashiro, S.,Kajihara, D.,Kikkawa, M.,Mitani, T.,Tsumoto, K.
Incorporation of rapid thermodynamic data in fragment-based drug discovery.
J.Med.Chem., 56:2155-2159, 2013

PubMed Abstract: Fragment-based drug discovery (FBDD) has enjoyed increasing popularity in recent years. We introduce SITE (single-injection thermal extinction), a novel thermodynamic methodology that selects high-quality hits early in FBDD. SITE is a fast calorimetric competitive assay suitable for automation that captures the essence of isothermal titration calorimetry but using significantly fewer resources. We describe the principles of SITE and identify a novel family of fragment inhibitors of the enzyme ketosteroid isomerase displaying high values of enthalpic efficiency.

PubMed: 23419007
DOI: 10.1021/jm301603n

Experimental method

X-RAY DIFFRACTION (1.5 Å)