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PDBsum entry 2ech
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Blood coagulation inhibitor
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PDB id
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2ech
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References listed in PDB file
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Key reference
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Title
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Echistatin: the refined structure of a disintegrin in solution by 1h nmr and restrained molecular dynamics.
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Authors
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R.A.Atkinson,
V.Saudek,
J.T.Pelton.
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Ref.
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Int J Pept Protein Res, 1994,
43,
563-572.
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PubMed id
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Abstract
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The structure of the disintegrin echistatin has been determined by 1H NMR,
distance geometry calculations and restrained molecular dynamics simulations.
The structure has been refined from the preliminary distance geometry
calculations with the inclusion of additional 1H NMR data and hydrogen bonds
identified in early stages of the molecular dynamics calculations. The
calculations reported here allow a distinction to be made between the two
possible disulfide bridging patterns-echistatin is crosslinked as follows:
Cys2-Cys11, Cys7-Cys32, Cys8-Cys37, Cys20-Cys39. The final set of structures
gives an average pairwise root mean square distance of 0.100 nm (calculated over
the backbone atoms of residues Ser4-Cys20 and Asp30-Pro40). The core of
echistatin is a well defined though irregular structure, composed of a series of
non-classical turns crosslinked by the disulfide bridges and stabilised by
hydrogen bonds. The RGD sequence is located in a protruding loop whose stem is
formed by two rigid, hydrogen-bonded strands (Thr18-Cys20, Asp30-Cys32). The RGD
sequence is connected to this structure by short, flexible segments. High (but
not unlimited) mobility is probably necessary for fast recognition and fitting
to the integrin receptors. Sequence variability among the disintegrins is found
in the segments flanking the RGD sequence, suggesting that these may be
important in conferring specificity for the receptors.
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Secondary reference #1
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Title
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The secondary structure of echistatin from 1h-Nmr, Circular-Dichroism and raman spectroscopy.
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Authors
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V.Saudek,
R.A.Atkinson,
P.Lepage,
J.T.Pelton.
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Ref.
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Eur J Biochem, 1991,
202,
329-338.
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PubMed id
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Secondary reference #2
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Title
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Three-Dimensional structure of echistatin, The smallest active rgd protein.
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Authors
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V.Saudek,
R.A.Atkinson,
J.T.Pelton.
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Ref.
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Biochemistry, 1991,
30,
7369-7372.
[DOI no: ]
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PubMed id
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