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TitleNovel Macrocyclic Antagonists of the Calcitonin Gene-Related Peptide Receptor: Design, Realization, and Structural Characterization of Protein-Ligand Complexes.
Journal, issue, pagesAcs Chem Neurosci, Vol. 13, Page 751-765, Year 2022
Publish dateJun 29, 2021 (structure data deposition date)
AuthorsCansfield, A.D. / Ator, M.A. / Banerjee, J. / Bestwick, M. / Bortolato, A. / Brown, G.A. / Brown, J. / Butkovic, K. / Cansfield, J.E. / Christopher, J.A. ...Cansfield, A.D. / Ator, M.A. / Banerjee, J. / Bestwick, M. / Bortolato, A. / Brown, G.A. / Brown, J. / Butkovic, K. / Cansfield, J.E. / Christopher, J.A. / Congreve, M. / Cseke, G. / Deflorian, F. / Dugan, B. / Hunjadi, M.P. / Hutinec, A. / Inturi, T.K. / Landek, G. / Mason, J. / O'Brien, A. / Ott, G.R. / Rupcic, R. / Saxty, G. / Southall, S.M. / Zadravec, R. / Watson, S.P.
External linksAcs Chem Neurosci / PubMed:35245037
MethodsX-ray diffraction
Resolution1.85 - 2.3 Å
Structure data

PDB-7p0f:
Crystal structure of a CGRP receptor ectodomain heterodimer bound to macrocyclic inhibitor HTL0028125
Method: X-RAY DIFFRACTION / Resolution: 1.85 Å

PDB-7p0i:
Crystal structure of a CGRP receptor ectodomain heterodimer bound to macrocyclic inhibitor Compound 13
Method: X-RAY DIFFRACTION / Resolution: 2.3 Å

Chemicals

ChemComp-7IR:
(1S,10R,23E)-12-methyl-10-[(7-methyl-1H-indazol-5-yl)methyl]-15,18,21-trioxa-5,9,12,27,29-pentazapentacyclo[23.5.2.11,4.13,7.028,31]tetratriaconta-3(33),4,6,23,25(32),26,28(31)-heptaene-8,11,30-trione

ChemComp-PG4:
TETRAETHYLENE GLYCOL / precipitant*YM

ChemComp-HOH:
WATER

ChemComp-7IU:
(1S,20E)-10-(benzofuran-3-ylmethyl)-12-methyl-15,18-dioxa-5,9,12,24,26-pentazapentacyclo[20.5.2.11,4.13,7.025,28]hentriaconta-3(30),4,6,20,22(29),23,25(28)-heptaene-8,11,27-trione

Source
  • escherichia coli (strain k12) (bacteria)
  • homo sapiens (human)
KeywordsMEMBRANE PROTEIN / GPCR / CGRP / ectodomain / inhibitor / macrocycle

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