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PDBsum entry 2bpx
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Hydrolase/hydrolase inhibitor
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PDB id
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2bpx
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Contents |
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* Residue conservation analysis
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References listed in PDB file
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Key reference
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Title
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Rapid X-Ray diffraction analysis of HIV-1 protease-Inhibitor complexes: inhibitor exchange in single crystals of the bound enzyme.
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Authors
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S.Munshi,
Z.Chen,
Y.Li,
D.B.Olsen,
M.E.Fraley,
R.W.Hungate,
L.C.Kuo.
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Ref.
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Acta Crystallogr D Biol Crystallogr, 1998,
54,
1053-1060.
[DOI no: ]
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PubMed id
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Abstract
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The ability to replace an inhibitor bound to the HIV-1 protease in single
crystals with other potent inhibitors offers the possibility of investigating a
series of protease inhibitors rapidly and conveniently with the use of X-ray
crystallography. This approach affords a fast turnaround of structural
information for iterative rational drug designs and obviates the need for
studying the complex structures by co-crystallization. The replacement approach
has been successfully used with single crystals of the HIV-1 protease complexed
with a weak inhibitor. The structures of the complexes obtained by the
replacement method are similar to those determined by co-crystallization.
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Figure 3.
Fig. 3. (a)
Fo Fc
map contoured at 1.5a for
the complex of HIV1 protease and III. A
soaked crystal of the complex of the HIV
1 protease and I was soaked or 48 h in a
solution containing III, in absence of the
protease, prior to data collection. Map
was computed for data between 20.0 and
2.5 A resolution. The atomic model of III
(pink) built in to the density is super
imposed with the aomic model of I
(blue). (b) Fo Fc map contoured at
1.5a for the complex of HIV1 protease
and IV. The structure was determined
with a soaked crystal of the complex of
HIV1 protase and I in a solution
containing IV. Map was computed with
data between 22.0 and 2.8 A resolution.
The atomic model of IV (pink) built in to
the density is superimposed with the
atomic model of I (blue).
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The above figure is
reprinted
by permission from the IUCr:
Acta Crystallogr D Biol Crystallogr
(1998,
54,
1053-1060)
copyright 1998.
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Secondary reference #1
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Title
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Crystal structure at 1.9-A resolution of human immunodeficiency virus (HIV) ii protease complexed with l-735,524, An orally bioavailable inhibitor of the HIV proteases.
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Authors
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Z.Chen,
Y.Li,
E.Chen,
D.L.Hall,
P.L.Darke,
C.Culberson,
J.A.Shafer,
L.C.Kuo.
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Ref.
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J Biol Chem, 1994,
269,
26344-26348.
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PubMed id
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