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PDBsum entry 1eb2
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Contents |
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* Residue conservation analysis
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Enzyme class:
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E.C.3.4.21.4
- trypsin.
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Reaction:
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Preferential cleavage: Arg-|-Xaa, Lys-|-Xaa.
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DOI no:
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J Med Chem
45:1221-1232
(2002)
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PubMed id:
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PRO_SELECT: combining structure-based drug design and array-based chemistry for rapid lead discovery. 2. The development of a series of highly potent and selective factor Xa inhibitors.
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J.W.Liebeschuetz,
S.D.Jones,
P.J.Morgan,
C.W.Murray,
A.D.Rimmer,
J.M.Roscoe,
B.Waszkowycz,
P.M.Welsh,
W.A.Wylie,
S.C.Young,
H.Martin,
J.Mahler,
L.Brady,
K.Wilkinson.
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ABSTRACT
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In silico screening of combinatorial libraries prior to synthesis promises to be
a valuable aid to lead discovery. PRO_SELECT, a tool for the virtual screening
of libraries for fit to a protein active site, has been used to find novel leads
against the serine protease factor Xa. A small seed template was built upon
using three iterations of library design, virtual screening, synthesis, and
biological testing. Highly potent molecules with selectivity for factor Xa over
other serine proteases were rapidly obtained.
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Literature references that cite this PDB file's key reference
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PubMed id
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Reference
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G.Chessari,
and
A.J.Woodhead
(2009).
From fragment to clinical candidate--a historical perspective.
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Drug Discov Today,
14,
668-675.
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V.Zoete,
A.Grosdidier,
and
O.Michielin
(2009).
Docking, virtual high throughput screening and in silico fragment-based drug design.
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J Cell Mol Med,
13,
238-248.
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A.Bauer,
and
B.Stockwell
(2008).
Neurobiological applications of small molecule screening.
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Chem Rev,
108,
1774-1786.
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D.Chen,
M.Misra,
L.Sower,
J.W.Peterson,
G.E.Kellogg,
and
C.H.Schein
(2008).
Novel inhibitors of anthrax edema factor.
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Bioorg Med Chem,
16,
7225-7233.
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D.Fattori,
A.Squarcia,
and
S.Bartoli
(2008).
Fragment-based approach to drug lead discovery: overview and advances in various techniques.
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Drugs R D,
9,
217-227.
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A.P.Graves,
R.Brenk,
and
B.K.Shoichet
(2005).
Decoys for docking.
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J Med Chem,
48,
3714-3728.
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PDB code:
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M.Congreve,
C.W.Murray,
and
T.L.Blundell
(2005).
Structural biology and drug discovery.
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Drug Discov Today,
10,
895-907.
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D.C.Rees,
M.Congreve,
C.W.Murray,
and
R.Carr
(2004).
Fragment-based lead discovery.
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Nat Rev Drug Discov,
3,
660-672.
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K.H.Bleicher,
H.J.Böhm,
K.Müller,
and
A.I.Alanine
(2003).
Hit and lead generation: beyond high-throughput screening.
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Nat Rev Drug Discov,
2,
369-378.
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B.K.Shoichet,
S.L.McGovern,
B.Wei,
and
J.J.Irwin
(2002).
Lead discovery using molecular docking.
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Curr Opin Chem Biol,
6,
439-446.
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P.Kuhn,
K.Wilson,
M.G.Patch,
and
R.C.Stevens
(2002).
The genesis of high-throughput structure-based drug discovery using protein crystallography.
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Curr Opin Chem Biol,
6,
704-710.
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The most recent references are shown first.
Citation data come partly from CiteXplore and partly
from an automated harvesting procedure. Note that this is likely to be
only a partial list as not all journals are covered by
either method. However, we are continually building up the citation data
so more and more references will be included with time.
Where a reference describes a PDB structure, the PDB
code is
shown on the right.
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Links
