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Structure paper

TitleAI Based Discovery of a New AKR1C3 Inhibitor for Anticancer Applications
Journal, issue, pagesAcs Med. Chem. Lett., Year 2024
Publish dateMay 23, 2024 (structure data deposition date)
AuthorsPippione, A.C. / Vigato, C. / Tucciarello, C. / Hussain, S. / Salladini, E. / Truong, H.H. / Henriksen, N.M. / Vanzetti, G. / Giordano, G. / Zonari, D. ...Pippione, A.C. / Vigato, C. / Tucciarello, C. / Hussain, S. / Salladini, E. / Truong, H.H. / Henriksen, N.M. / Vanzetti, G. / Giordano, G. / Zonari, D. / Mirza, O.A. / Frydenvang, K. / Pignochino, Y. / Oliaro-Bosso, S. / Boschi, D. / Lolli, M.L.
External linksAcs Med. Chem. Lett. / Search PubMed
MethodsX-ray diffraction
Resolution1.75 Å
Structure data

PDB-9ffd:
STRUCTURE OF ALDO-KETO REDUCTASE 1C3 (AKR1C3) IN COMPLEX WITH AN INHIBITOR MEDS765
Method: X-RAY DIFFRACTION / Resolution: 1.75 Å

Chemicals

ChemComp-NAP:
NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE

PDB-1icg:
STRUCTURE OF THE HYBRID RNA/DNA R-GCUUCGGC-D[F]U IN PRESENCE OF IR(NH3)6+++

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-MES:
2-(N-MORPHOLINO)-ETHANESULFONIC ACID / pH buffer*YM

ChemComp-HOH:
WATER

Source
  • homo sapiens (human)
KeywordsOXIDOREDUCTASE / aldo-keto reductase / AKR1C3 / inhibitor

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