Electronic Resource
Substrate Pre-Folding and Water Molecule Organization Matters for Terpene Cyclase Catalyzed Conversion of Unnatural Substrates
| العنوان: | Substrate Pre-Folding and Water Molecule Organization Matters for Terpene Cyclase Catalyzed Conversion of Unnatural Substrates |
|---|---|
| المؤلفون: | Hammer, Stephan, Syrén, Per-Olof, Hauer, Bernhard |
| بيانات النشر: | KTH, Tillämpad fysikalisk kemi 2016 |
| نوع الوثيقة: | Electronic Resource |
| مستخلص: | Terpene cyclase enzymes have recently been challenged with terpene substrate derivatives to generate additional chemical complexity beyond to what is currently found in nature. Herein, molecular dynamics and biocatalysis are used to shed light on the flexibility and inherent limitation of a triterpene cyclase in converting unnatural substrates. Our studies suggest that populating binding modes which allows for concerted reaction pathways is a key element towards an expanded substrate scope and new chemistries displayed by terpene cyclases. Additionally, we show that the spatial organization of water, which is influenced by both the substrate architecture as well as the active site geometry, controls the product selectivity. This highlights that activity and selectivity displayed by terpene cyclases acting on unnatural substrates is particularly difficult to predict, since they depend on various parameters. QC 20191024 |
| مصطلحات الفهرس: | biocatalysis; enzyme catalysis; promiscuity; squalene hopene cyclase; terpene cyclases, Other Chemistry Topics, Annan kemi, Article in journal, info:eu-repo/semantics/article, text |
| DOI: | 10.1002.slct.201600572 |
| URL: | ChemistrySelect, 2016, 1, s. 3589-3593 |
| الاتاحة: | Open access content. Open access content info:eu-repo/semantics/restrictedAccess |
| ملاحظة: | English |
| Other Numbers: | UPE oai:DiVA.org:kth-260800 0000-0002-4066-2776 doi:10.1002/slct.201600572 ISI:000392302300028 Scopus 2-s2.0-85014035426 1234962697 |
| المصدر المساهم: | UPPSALA UNIV LIBR From OAIster®, provided by the OCLC Cooperative. |
| رقم الانضمام: | edsoai.on1234962697 |
| قاعدة البيانات: | OAIster |
| DOI: | 10.1002.slct.201600572 |
|---|