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Structure paper

TitleTarget-directed self-assembly of homodimeric drugs
Journal, issue, pagesTo be Published
Publish dateSep 13, 2013 (structure data deposition date)
AuthorsGiardina, S.F. / Pingle, M. / Foreman, K.W. / Werner, D.S. / Bergstrom, D.E. / Barany, F. / Arnold, L.D.
External linksSearch PubMed
MethodsX-ray diffraction
Resolution2 - 2.25 Å
Structure data

PDB-4mpx:
Human beta-tryptase co-crystal structure with [(1,1,3,3-tetramethyldisiloxane-1,3-diyl)di-1-benzothiene-4,2-diyl]bis({4-[3-(aminomethyl)phenyl]piperidin-1-yl}methanone)
Method: X-RAY DIFFRACTION / Resolution: 2 Å

PDB-4mqa:
Human beta-tryptase co-crystal structure with {(1,1,3,3-tetramethyldisiloxane-1,3-diyl)bis[5-(methylsulfanyl)benzene-3,1-diyl]}bis({4-[3-(aminomethyl)phenyl]piperidin-1-yl}methanone)
Method: X-RAY DIFFRACTION / Resolution: 2.25 Å

Chemicals

ChemComp-SO4:
SULFATE ION

ChemComp-CL:
Unknown entry

ChemComp-PGE:
TRIETHYLENE GLYCOL

ChemComp-2AV:
[(1,1,3,3-tetramethyldisiloxane-1,3-diyl)di-1-benzothiene-4,2-diyl]bis({4-[3-(aminomethyl)phenyl]piperidin-1-yl}methanone)

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

ChemComp-HOH:
WATER

ChemComp-PG4:
TETRAETHYLENE GLYCOL / precipitant*YM

ChemComp-X00:
{(1,1,3,3-tetramethyldisiloxane-1,3-diyl)bis[5-(methylsulfanyl)benzene-3,1-diyl]}bis({4-[3-(aminomethyl)phenyl]piperidin-1-yl}methanone)

Source
  • homo sapiens (human)
KeywordsHYDROLASE/HYDROLASE INHIBITOR / coferon / alpha-hydroxyketone / small molecule inhibitor / drug discovery / self-assembly / crystal catalysis / silanol / HYDROLASE-HYDROLASE INHIBITOR complex

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