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Structure paper

TitleStructure-Based Design of Macrocyclic Coagulation Factor VIIa Inhibitors.
Journal, issue, pagesJ. Med. Chem., Vol. 58, Page 6225-6236, Year 2015
Publish dateMay 20, 2015 (structure data deposition date)
AuthorsPriestley, E.S. / Cheney, D.L. / DeLucca, I. / Wei, A. / Luettgen, J.M. / Rendina, A.R. / Wong, P.C. / Wexler, R.R.
External linksJ. Med. Chem. / PubMed:26151189
MethodsX-ray diffraction
Resolution2.06 - 2.6 Å
Structure data

PDB-4zxx:
FACTOR VIIA IN COMPLEX WITH THE INHIBITOR N-{3-[(2R)-1-{(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-phenylacetyl}pyrrolidin-2-yl]-4-(propan-2-ylsulfonyl)phenyl}acetamide
Method: X-RAY DIFFRACTION / Resolution: 2.6 Å

PDB-4zxy:
FACTOR VIIA IN COMPLEX WITH THE INHIBITOR (2R)-2-[(1-aminoisoquinolin-6-yl)amino]-4,11-diazatricyclo[14.2.2.1~6,10~]henicosa-1(18),6(21),7,9,16,19-hexaene-3,12-dione
Method: X-RAY DIFFRACTION / Resolution: 2.06 Å

Chemicals

ChemComp-4T0:
N-{3-[(2R)-1-{(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-phenylacetyl}pyrrolidin-2-yl]-4-(propan-2-ylsulfonyl)phenyl}acetamide

ChemComp-CA:
Unknown entry

ChemComp-SO4:
SULFATE ION

ChemComp-HOH:
WATER

ChemComp-4T1:
(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-4,11-diazatricyclo[14.2.2.1~6,10~]henicosa-1(18),6(21),7,9,16,19-hexaene-3,12-dione

ChemComp-GOL:
GLYCEROL

Source
  • homo sapiens (human)
KeywordsHYDROLASE/HYDROLASE INHIBITOR / GLYCOPROTEIN / HYDROLASE / SERINE PROTEASE / PLASMA / BLOOD COAGULATION FACTOR / PROTEIN INHIBITOR COMPLEX / CALCIUM-BINDING / HYDROLASE-HYDROLASE INHIBITOR complex

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