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TitleStructure-based design and optimization of a new class of small molecule inhibitors targeting the P-stalk binding pocket of ricin.
Journal, issue, pagesBioorg. Med. Chem., Vol. 100, Page 117614-117614, Year 2024
Publish dateJun 26, 2023 (structure data deposition date)
AuthorsRudolph, M.J. / Dutta, A. / Tsymbal, A.M. / McLaughlin, J.E. / Chen, Y. / Davis, S.A. / Theodorous, S.A. / Pierce, M. / Algava, B. / Zhang, X. ...Rudolph, M.J. / Dutta, A. / Tsymbal, A.M. / McLaughlin, J.E. / Chen, Y. / Davis, S.A. / Theodorous, S.A. / Pierce, M. / Algava, B. / Zhang, X. / Szekely, Z. / Roberge, J.Y. / Li, X.P. / Tumer, N.E.
External linksBioorg. Med. Chem. / PubMed:38340640
MethodsX-ray diffraction
Resolution1.945 - 2.76 Å
Structure data

PDB-8t9v:
RTA-RUNT-59 complex structure
Method: X-RAY DIFFRACTION / Resolution: 1.945 Å

PDB-8tab:
RTA-PD00589
Method: X-RAY DIFFRACTION / Resolution: 2.26 Å

PDB-8tad:
RTA in complex with inhibitor RUNT-206
Method: X-RAY DIFFRACTION / Resolution: 2.76 Å

Chemicals


ChemComp, No image

ChemComp-ZJT:
Unknown entry

ChemComp-2PE:
NONAETHYLENE GLYCOL / precipitant*YM

ChemComp-HOH:
WATER

ChemComp-CL:
Unknown entry

ChemComp-U4T:
4H,5H-naphtho[1,2-b]thiophene-2-carboxylic acid

ChemComp-EDO:
1,2-ETHANEDIOL


ChemComp, No image

ChemComp-ZXJ:
Unknown entry

Source
  • ricinus communis (castor bean)
KeywordsTOXIN / N-glycosidase / inhibitors / HYDROLASE/INHIBITOR / inhibitor / HYDROLASE-INHIBITOR complex

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