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PDBsum entry 3bg8
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References listed in PDB file
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Key reference
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Title
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Clavatadine a, A natural product with selective recognition and irreversible inhibition of factor xia.
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Authors
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M.S.Buchanan,
A.R.Carroll,
D.Wessling,
M.Jobling,
V.M.Avery,
R.A.Davis,
Y.Feng,
Y.Xue,
L.Oster,
T.Fex,
J.Deinum,
J.N.Hooper,
R.J.Quinn.
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Ref.
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J Med Chem, 2008,
51,
3583-3587.
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PubMed id
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Abstract
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Bioassay-guided fractionation of a CH2Cl2/MeOH extract of the sponge Suberea
clavata using the serine protease factor XIa to detect antithrombotic activity
led to the isolation of the new marine natural products, clavatadines A and B.
Clavatadines A and B inhibited factor XIa with IC50's of 1.3 and 27 microM,
respectively. A crystal structure of protein-inhibitor (clavatadine A) complex
was obtained and revealed interesting selective binding and irreversible
inhibition of factor XIa. The cocrystal structure provides guidance for the
design and synthesis of future factor XIa inhibitors as antithrombotic agents.
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