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TitleFungal indole alkaloid biogenesis through evolution of a bifunctional reductase/Diels-Alderase.
Journal, issue, pagesNat. Chem., Vol. 11, Page 972-980, Year 2019
Publish dateJan 7, 2019 (structure data deposition date)
AuthorsDan, Q. / Newmister, S.A. / Klas, K.R. / Fraley, A.E. / McAfoos, T.J. / Somoza, A.D. / Sunderhaus, J.D. / Ye, Y. / Shende, V.V. / Yu, F. ...Dan, Q. / Newmister, S.A. / Klas, K.R. / Fraley, A.E. / McAfoos, T.J. / Somoza, A.D. / Sunderhaus, J.D. / Ye, Y. / Shende, V.V. / Yu, F. / Sanders, J.N. / Brown, W.C. / Zhao, L. / Paton, R.S. / Houk, K.N. / Smith, J.L. / Sherman, D.H. / Williams, R.M.
External linksNat. Chem. / PubMed:31548667
MethodsX-ray diffraction
Resolution1.6 - 2.6 Å
Structure data

PDB-6nkh:
Structure of MalC Reductase/Diels-Alderase from Malbranchea aurantiaca
Method: X-RAY DIFFRACTION / Resolution: 1.6 Å

PDB-6nki:
Structure of PhqB Reductase Domain from Penicillium fellutanum
Method: X-RAY DIFFRACTION / Resolution: 2.6 Å

PDB-6nkk:
Structure of PhqE Reductase/Diels-Alderase from Penicillium fellutanum in complex with NADP+ and premalbrancheamide
Method: X-RAY DIFFRACTION / Resolution: 2.299 Å

PDB-6nkm:
Structure of PhqE D166N Reductase/Diels-Alderase from Penicillium fellutanum in complex with NADP+ and substrate
Method: X-RAY DIFFRACTION / Resolution: 1.896 Å

Chemicals

ChemComp-HOH:
WATER

ChemComp-NDP:
NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE

ChemComp-NAP:
NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE

ChemComp-PM7:
(5aS,12aS,13aS)-12,12-dimethyl-2,3,11,12,12a,13-hexahydro-1H,5H,6H-5a,13a-(epiminomethano)indolizino[7,6-b]carbazol-14-one

ChemComp-ZWP:
3-{[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methyl}-8H-pyrrolo[1,2-a]pyrazin-5-ium-1-olate

Source
  • malbranchea aurantiaca (fungus)
  • penicillium fellutanum (fungus)
KeywordsOXIDOREDUCTASE / Reductase / Diels-Alderase

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