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Partial-occupancy binders identified by the Pan-Dataset Density Analysis method offer new chemical opportunities and reveal cryptic binding sites

Abstract:

Crystallographic fragment screening uses low molecular weight compounds to probe the protein surface and although individual protein-fragment interactions are high quality, fragments commonly bind at low occupancy, historically making identification difficult. However, our new Pan-Dataset Density Analysis method readily identifies binders missed by conventional analysis: for fragment screening data of lysine-specific demethylase 4D (KDM4D), the hit rate increased from 0.9% to 10.6%. Previousl...

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Publication status:
Published
Peer review status:
Peer reviewed
Version:
Publisher's Version

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Publisher copy:
10.1063/1.4974176

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Department:
Oxford, MSD, NDM, Structural Genomics Consortium
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Author
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Department:
Oxford, MSD, NDM, Structural Genomics Consortium
Role:
Author
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Department:
Oxford, MSD, NDM, Structural Genomics Consortium
Role:
Author
More by this author
Department:
Oxford, MSD, NDM, Structural Genomics Consortium
Role:
Author
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Department:
Oxford, MPLS, Statistics
Role:
Author
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Funding agency for:
Pearce, N
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Funding agency for:
Pearce, N
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Funding agency for:
Deane, C
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Publisher:
AIP Publishing Publisher's website
Journal:
Structural Dynamics Journal website
Volume:
4
Issue:
3
Pages:
032104
Publication date:
2017-02-28
Acceptance date:
2017-01-04
DOI:
EISSN:
2329-7778
Pubs id:
pubs:684776
URN:
uri:3160f07f-c69f-49af-a78c-12333346e976
UUID:
uuid:3160f07f-c69f-49af-a78c-12333346e976
Local pid:
pubs:684776

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