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TitleWater-mediated interactions influence the binding of thapsigargin to sarco/endoplasmic reticulum calcium adenosinetriphosphatase.
Journal, issue, pagesJ. Med. Chem., Vol. 56, Page 3609-3619, Year 2013
Publish dateFeb 5, 2013 (structure data deposition date)
AuthorsPaulsen, E.S. / Villadsen, J. / Tenori, E. / Liu, H. / Bonde, D.F. / Lie, M.A. / Bublitz, M. / Olesen, C. / Autzen, H.E. / Dach, I. ...Paulsen, E.S. / Villadsen, J. / Tenori, E. / Liu, H. / Bonde, D.F. / Lie, M.A. / Bublitz, M. / Olesen, C. / Autzen, H.E. / Dach, I. / Sehgal, P. / Nissen, P. / Moller, J.V. / Schiott, B. / Christensen, S.B.
External linksJ. Med. Chem. / PubMed:23574308
MethodsX-ray diffraction
Resolution3.2 Å
Structure data

PDB-4j2t:
Inhibitor-bound Ca2+ ATPase
Method: X-RAY DIFFRACTION / Resolution: 3.2 Å

Chemicals

ChemComp-1HT:
(3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-(acetyloxy)-3a,4-bis(butanoyloxy)-3-hydroxy-3,6,9-trimethyl-8-{[(2E)-2-methylbut-2-enoyl]oxy}-2-oxo-2,3,3a,4,5,6,6a,7,8,9b-decahydroazuleno[4,5-b]furan-7-yl octanoate

ChemComp-PTY:
PHOSPHATIDYLETHANOLAMINE / phospholipid*YM

ChemComp-K:
Unknown entry

ChemComp-HOH:
WATER

Source
  • oryctolagus cuniculus (rabbit)
KeywordsHYDROLASE/HYDROLASE INHIBITOR / P-type ATPase / calcium transport / Thapsigargin analog / Sarco(endo)plasmic reticulum / HYDROLASE-HYDROLASE INHIBITOR complex

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