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Structure paper

TitlePotent and Selective Human Neutrophil Elastase Inhibitors with Novel Equatorial Ring Topology: in vivo Efficacy of the Polar Pyrimidopyridazine BAY-8040 in a Pulmonary Arterial Hypertension Rat Model.
Journal, issue, pagesChemMedChem, Vol. 11, Page 199-206, Year 2016
Publish dateJul 17, 2015 (structure data deposition date)
Authorsvon Nussbaum, F. / Li, V.M. / Meibom, D. / Anlauf, S. / Bechem, M. / Delbeck, M. / Gerisch, M. / Harrenga, A. / Karthaus, D. / Lang, D. ...von Nussbaum, F. / Li, V.M. / Meibom, D. / Anlauf, S. / Bechem, M. / Delbeck, M. / Gerisch, M. / Harrenga, A. / Karthaus, D. / Lang, D. / Lustig, K. / Mittendorf, J. / Schafer, M. / Schafer, S. / Schamberger, J.
External linksChemMedChem / PubMed:26333652
MethodsX-ray diffraction
Resolution1.9 - 2.23 Å
Structure data

PDB-5a8x:
Crystal Structure of human neutrophil elastase in complex with a dihydropyrimidone inhibitor
Method: X-RAY DIFFRACTION / Resolution: 2.23 Å

PDB-5a8y:
Crystal Structure of human neutrophil elastase in complex with a dihydropyrimidone inhibitor
Method: X-RAY DIFFRACTION / Resolution: 1.9 Å

PDB-5a8z:
Crystal Structure of human neutrophil elastase in complex with a dihydropyrimidone inhibitor
Method: X-RAY DIFFRACTION / Resolution: 2 Å

Chemicals

ChemComp-NAG:
2-acetamido-2-deoxy-beta-D-glucopyranose

ChemComp-IUY:
ethyl (5R)-5-(4-cyanophenyl)-7-methyl-8-[3-(trifluoromethyl)phenyl]-1,5-dihydroimidazo[1,2-a]pyrimidin-4-ium-6-carboxylate

ChemComp-HOH:
WATER

ChemComp-VBM:
METHYL {(7R)-6-CYANO-7-(4-CYANOPHENYL)-5-METHYL-4-[3-(TRIFLUOROMETHYL)PHENYL]-4,7-DIHYDRO[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-2-YL}CARBAMATE

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

ChemComp-MLI:
MALONATE ION

ChemComp-IUL:
4-[(4R)-7-methyl-2,5-bis(oxidanylidene)-1-[3-(trifluoromethyl)phenyl]-3,4,6,8-tetrahydropyrimido[4,5-d]pyridazin-4-yl]benzenecarbonitrile

Source
  • homo sapiens (human)
KeywordsHYDROLASE / TRYPSIN FAMILY FOLD / PROTEASE / HYDROLASE- INHIBITOR COMPLEX / HYDROLASE-INHIBITOR COMPLEX

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