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Structure paper

TitleStructure based design of macrocyclic factor XIa inhibitors: Discovery of cyclic P1 linker moieties with improved oral bioavailability.
Journal, issue, pagesBioorg. Med. Chem. Lett., Vol. 29, Page 126604-126604, Year 2019
Publish dateMay 20, 2019 (structure data deposition date)
AuthorsClark, C.G. / Rossi, K.A. / Corte, J.R. / Fang, T. / Smallheer, J.M. / De Lucca, I. / Nirschl, D.S. / Orwat, M.J. / Pinto, D.J.P. / Hu, Z. ...Clark, C.G. / Rossi, K.A. / Corte, J.R. / Fang, T. / Smallheer, J.M. / De Lucca, I. / Nirschl, D.S. / Orwat, M.J. / Pinto, D.J.P. / Hu, Z. / Wang, Y. / Yang, W. / Jeon, Y. / Ewing, W.R. / Myers Jr., J.E. / Sheriff, S. / Lou, Z. / Bozarth, J.M. / Wu, Y. / Rendina, A. / Harper, T. / Zheng, J. / Xin, B. / Xiang, Q. / Luettgen, J.M. / Seiffert, D.A. / Wexler, R.R. / Lam, P.Y.S.
External linksBioorg. Med. Chem. Lett. / PubMed:31445854
MethodsX-ray diffraction
Resolution2 - 2.08 Å
Structure data

PDB-5qqo:
FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl [(5E,8S)-8-[(6R)-6-(3-chlorophenyl)-2-oxo-1,3-oxazinan-3-yl]-2-oxo-1,3,4,7,8,10-hexahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate
Method: X-RAY DIFFRACTION / Resolution: 2 Å

PDB-5qqp:
FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl [(5E,8S)-8-[(4S)-4-(3-chlorophenyl)-2-oxopiperidin-1-yl]-2-oxo-1,3,4,7,8,10-hexahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate
Method: X-RAY DIFFRACTION / Resolution: 2.08 Å

Chemicals

ChemComp-NRJ:
methyl [(5E,8S)-8-[(6R)-6-(3-chlorophenyl)-2-oxo-1,3-oxazinan-3-yl]-2-oxo-1,3,4,7,8,10-hexahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate

ChemComp-SO4:
SULFATE ION

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-HOH:
WATER

ChemComp-NR7:
methyl [(5E,8S)-8-[(4S)-4-(3-chlorophenyl)-2-oxopiperidin-1-yl]-2-oxo-1,3,4,7,8,10-hexahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate

Source
  • homo sapiens (human)
KeywordsHYDROLASE / SERINE PROTEASE / BLOOD COAGULATION FACTOR / PROTEIN INHIBITOR COMPLEX

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