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TitleStructures of the sigma 2 receptor enable docking for bioactive ligand discovery.
Journal, issue, pagesNature, Vol. 600, Page 759-764, Year 2021
Publish dateMar 30, 2021 (structure data deposition date)
AuthorsAlon, A. / Lyu, J. / Braz, J.M. / Tummino, T.A. / Craik, V. / O'Meara, M.J. / Webb, C.M. / Radchenko, D.S. / Moroz, Y.S. / Huang, X.P. ...Alon, A. / Lyu, J. / Braz, J.M. / Tummino, T.A. / Craik, V. / O'Meara, M.J. / Webb, C.M. / Radchenko, D.S. / Moroz, Y.S. / Huang, X.P. / Liu, Y. / Roth, B.L. / Irwin, J.J. / Basbaum, A.I. / Shoichet, B.K. / Kruse, A.C.
External linksNature / PubMed:34880501
MethodsX-ray diffraction
Resolution2.41 - 2.94 Å
Structure data

PDB-7m93:
Bovine sigma-2 receptor bound to PB28
Method: X-RAY DIFFRACTION / Resolution: 2.94 Å

PDB-7m94:
Bovine sigma-2 receptor bound to Roluperidone
Method: X-RAY DIFFRACTION / Resolution: 2.71 Å

PDB-7m95:
Bovine sigma-2 receptor bound to Z1241145220
Method: X-RAY DIFFRACTION / Resolution: 2.41 Å

PDB-7m96:
Bovine sigma-2 receptor bound to Z4857158944
Method: X-RAY DIFFRACTION / Resolution: 2.41 Å

PDB-7mfi:
Bovine sigma-2 receptor bound to cholesterol
Method: X-RAY DIFFRACTION / Resolution: 2.81 Å

Chemicals

ChemComp-YT1:
PB28 / agonist*YM

ChemComp-OLC:
(2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate

ChemComp-HOH:
WATER

ChemComp-YT7:
Roluperidone / antagonist*YM

ChemComp-ZNC:
3-[1-(3-phenylpropyl)-1,2,3,6-tetrahydropyridin-4-yl]-1H-pyrrolo[2,3-b]pyridine

ChemComp-CLR:
CHOLESTEROL

ChemComp-YTD:
6-({[(1S)-1-hydroxy-2-methyl-1-phenylpropan-2-yl]amino}methyl)-1-methyl-3,4-dihydroquinolin-2(1H)-one

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

Source
  • bos taurus (domestic cattle)
KeywordsMEMBRANE PROTEIN / receptor / sterol / dimer

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