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PDBsum entry 1d7h
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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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X-Ray structures of small ligand-Fkbp complexes provide an estimate for hydrophobic interaction energies.
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Authors
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P.Burkhard,
P.Taylor,
M.D.Walkinshaw.
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Ref.
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J Mol Biol, 2000,
295,
953-962.
[DOI no: ]
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PubMed id
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Abstract
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A new crystal form of native FK506 binding protein (FKBP) has been obtained
which has proved useful in ligand binding studies. Three different small
molecule ligand complexes and the native enzyme have been determined at higher
resolution than 2.0 A. Dissociation constants of the related small molecule
ligands vary from 20 mM for dimethylsulphoxide to 200 microM for
tetrahydrothiophene 1-oxide. Comparison of the four available crystal structures
shows that the protein structures are identical to within experimental error,
but there are differences in the water structure in the active site. Analysis of
the calculated buried surface areas of these related ligands provides an
estimated van der Waals contribution to the binding energy of -0.5 kJ/A(2) for
non-polar interactions between ligand and protein.
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Figure 1.
Figure 1. View along the 2-fold axis. One potein molecule
is shown in white with its symmetry-related molecule in yellow.
On top, His87 forms a hydrogen bond accross the 2-fold axis to
the very same histidine of the symmetry-related molecule. The
ammonium ion (middle) and the sulphate ion (bottom) are involved
in a hydrogen bonding network between the two symmetry-related
molecules.
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Figure 3.
Figure 3. Superposition of the structures of the native
enzyme (cyan) and the FKBP-FK506 complex (yellow). (a) Global
view; (b) close-up view. The interatomic distances of the native
enzyme are displayed in orange. Distances in the FK506 complex
are in light blue. The active site cleft accommodates the
structure of the inhibitor FK506 and is wider but shorter in the
FK506 complex compared to the native enzyme.
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The above figures are
reprinted
by permission from Elsevier:
J Mol Biol
(2000,
295,
953-962)
copyright 2000.
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Secondary reference #1
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Title
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Atomic structure of the rapamycin human immunophilin fkbp-12 complex
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Authors
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G.D.Van duyne,
R.F.Standaert,
S.L.Schreiber,
J.Clardy.
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Ref.
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j am chem soc, 1991,
113,
7433.
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