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PDBsum entry 4xv5
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Oxidoreductase
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PDB id
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4xv5
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References listed in PDB file
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Key reference
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Title
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One crystal, Two temperatures: cryocooling penalties alter ligand binding to transient protein sites.
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Authors
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M.Fischer,
B.K.Shoichet,
J.S.Fraser.
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Ref.
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Chembiochem, 2015,
16,
1560-1564.
[DOI no: ]
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PubMed id
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Abstract
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Interrogating fragment libraries by X-ray crystallography is a powerful strategy
for discovering allosteric ligands for protein targets. Cryocooling of crystals
should theoretically increase the fraction of occupied binding sites and
decrease radiation damage. However, it might also perturb protein conformations
that can be accessed at room temperature. Using data from crystals measured
consecutively at room temperature and at cryogenic temperature, we found that
transient binding sites could be abolished at the cryogenic temperatures
employed by standard approaches. Changing the temperature at which the
crystallographic data was collected could provide a deliberate perturbation to
the equilibrium of protein conformations and help to visualize hidden sites with
great potential to allosterically modulate protein function.
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Secondary reference #1
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Title
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Incorporation of protein flexibility and conformational energy penalties in docking screens to improve ligand discovery.
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Authors
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M.Fischer,
R.G.Coleman,
J.S.Fraser,
B.K.Shoichet.
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Ref.
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Nat Chem, 2014,
6,
575-583.
[DOI no: ]
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PubMed id
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