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Structure paper

TitleComputational design of environmental sensors for the potent opioid fentanyl.
Journal, issue, pagesElife, Vol. 6, Year 2017
Publish dateNov 10, 2016 (structure data deposition date)
AuthorsBick, M.J. / Greisen, P.J. / Morey, K.J. / Antunes, M.S. / La, D. / Sankaran, B. / Reymond, L. / Johnsson, K. / Medford, J.I. / Baker, D.
External linksElife / PubMed:28925919
MethodsX-ray diffraction
Resolution1 - 1.79 Å
Structure data

PDB-5tvv:
Computationally Designed Fentanyl Binder - Fen49* Apo
Method: X-RAY DIFFRACTION / Resolution: 1.79 Å

PDB-5tvy:
Computationally Designed Fentanyl Binder - Fen49
Method: X-RAY DIFFRACTION / Resolution: 1 Å

PDB-5tzo:
Computationally Designed Fentanyl Binder - Fen49*-Complex
Method: X-RAY DIFFRACTION / Resolution: 1.67 Å

Chemicals

ChemComp-K:
Unknown entry

ChemComp-HOH:
WATER

ChemComp-XPE:
3,6,9,12,15,18,21,24,27-NONAOXANONACOSANE-1,29-DIOL / precipitant*YM

ChemComp-7V7:
N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide / medication*YM

ChemComp-CL:
Unknown entry

Source
  • bacillus subtilis (strain 168) (bacteria)
KeywordsHYDROLASE / Fentanyl Binder / Computational Design / Fentanyl

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