Data · dataset · 2020
t6odm
Listed in Teesside University Research Data Repository
Thebaine 6-O-demethylase (T6ODM) is an Fe(II)/2-oxoglutarate-dependent dioxygenase catalyzing two oxidative O-demethylation reactions in morphine biosynthesis.
Description
Through the docking and Multi-Parametric Surface Plasmon Resonance (MP-SPR) we have shown that two molecules of substrate bind to the Active site. Further through MD simulation, QM/MM and DFT calculations energy barrier for the 6-O-demethylation of thebaine and oripavine has been calculated.
All these energy barriers are energetically favorable.
Links
Where it is published
- DOI doi.org/10.17632/vfmv2pcfj9.2 ↗
DOI / persistent id · from researchdata tees ac uk
Catalogue records · 1
- OAI-PMH record data.mendeley.com/oai?verb=GetRecord&metadataPrefix=oai_dc&identifier=oai%3Adata… ↗
metadata API · from researchdata tees ac uk
Topics
- From keywords
- Density functional theory · Earth & Environmental Science · Life Sciences
- Inferred from text
- Simulation 75%
Provenance · 1 source records, 9 field assertions
| Source | Key | Last seen | Raw |
|---|---|---|---|
| Teesside University Research Data Repository | oai:data.mendeley.com/vfmv2pcfj9.2 | 15 h ago | JSON v1 |
| Field | Assertion | Extractor | Evidence |
|---|---|---|---|
| access_level | source · researchdata tees ac uk | connector:researchdata_tees_ac_uk@1.0.0 | |
| concepts[field].local:field:earth-environmental | mapping · researchdata tees ac uk | connector:researchdata_tees_ac_uk@1.0.0 | |
| concepts[field].local:field:life-sciences | mapping · researchdata tees ac uk | connector:researchdata_tees_ac_uk@1.0.0 | |
| concepts[method].local:method:dft | mapping · researchdata tees ac uk | vocabulary-mapper@1.0.0 | keywords['Density Functional Theory'] |
| concepts[method].local:method:simulation | enrichment · researchdata tees ac uk | keyword-concept-rules@1.0.0 | title+description (75%) |
| description | source · researchdata tees ac uk | connector:researchdata_tees_ac_uk@1.0.0 | /metadata/dc/description |
| license | source · researchdata tees ac uk | connector:researchdata_tees_ac_uk@1.0.0 | /metadata/dc/rights |
| publication_date | source · researchdata tees ac uk | connector:researchdata_tees_ac_uk@1.0.0 | |
| title | source · researchdata tees ac uk | connector:researchdata_tees_ac_uk@1.0.0 | /metadata/dc/title |