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PDBsum entry 5khx
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Transferase/transferase inhibitor
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PDB id
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5khx
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References listed in PDB file
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Key reference
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Title
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Development of a high-Throughput crystal structure-Determination platform for jak1 using a novel metal-Chelator soaking system.
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Authors
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N.L.Caspers,
S.Han,
F.Rajamohan,
L.R.Hoth,
K.F.Geoghegan,
T.A.Subashi,
M.L.Vazquez,
N.Kaila,
C.N.Cronin,
E.Johnson,
R.G.Kurumbail.
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Ref.
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Acta Crystallogr F Struct Biol Commun, 2016,
72,
840-845.
[DOI no: ]
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PubMed id
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Abstract
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Crystals of phosphorylated JAK1 kinase domain were initially generated in
complex with nucleotide (ADP) and magnesium. The tightly bound
Mg2+-ADP at the ATP-binding site proved recalcitrant to ligand
displacement. Addition of a molar excess of EDTA helped to dislodge the divalent
metal ion, promoting the release of ADP and allowing facile exchange with
ATP-competitive small-molecule ligands. Many kinases require the presence of a
stabilizing ligand in the ATP site for crystallization. This procedure could be
useful for developing co-crystallization systems with an exchangeable ligand to
enable structure-based drug design of other protein kinases.
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