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PDBsum entry 4n1b
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Transcription/inhibitor
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PDB id
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4n1b
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References listed in PDB file
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Key reference
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Title
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Binding mode and structure-Activity relationships around direct inhibitors of the nrf2-Keap1 complex.
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Authors
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E.Jnoff,
C.Albrecht,
J.J.Barker,
O.Barker,
E.Beaumont,
S.Bromidge,
F.Brookfield,
M.Brooks,
C.Bubert,
T.Ceska,
V.Corden,
G.Dawson,
S.Duclos,
T.Fryatt,
C.Genicot,
E.Jigorel,
J.Kwong,
R.Maghames,
I.Mushi,
R.Pike,
Z.A.Sands,
M.A.Smith,
C.C.Stimson,
J.P.Courade.
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Ref.
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Chemmedchem, 2014,
9,
699-705.
[DOI no: ]
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PubMed id
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Abstract
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An X-ray crystal structure of Kelch-like ECH-associated protein (Keap1)
co-crystallised with
(1S,2R)-2-[(1S)-1-[(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-carbonyl]cyclohexane-1-carboxylic
acid (compound (S,R,S)-1 a) was obtained. This X-ray crystal structure
provides breakthrough experimental evidence for the true binding mode of the hit
compound (S,R,S)-1 a, as the ligand orientation was found to differ from that
of the initial docking model, which was available at the start of the project.
Crystallographic elucidation of this binding mode helped to focus and drive the
drug design process more effectively and efficiently.
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