6TMQ

Rapid optimisation of fragments and hits to lead compounds from screening of crude reaction mixtures

This is a non-PDB format compatible entry.

Summary for 6TMQ

• Entry DOI: 10.2210/pdb6tmq/pdb
• Descriptor: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial, N-(2-AMINOETHYL)-2-{3-CHLORO-4-[(4-ISOPROPYLBENZYL)OXY]PHENYL} ACETAMIDE, [2,4-bis(oxidanyl)phenyl]-[(1~{S})-6,7-dimethoxy-1-pyridin-3-yl-3,4-dihydro-1~{H}-isoquinolin-2-yl]methanone, ... (5 entities in total)
• Functional Keywords: off-rate screening, pdhk, hsp90, spr, kinase inhibitors, fragment screening, cancer, pdk1, pdk2, pdk3, pdk4, transferase
• Biological source: Homo sapiens (Human)
• Total number of polymer chains: 1
• Total formula weight: 45493.17

Authors

Baker, L.M.,Aimon, A.,Murray, J.B.,Surgenor, A.E.,Matassova, N.,Roughley, S.D.,von Delft, F.,Hubbard, R.E. (deposition date: 2019-12-05, release date: 2020-10-14)

• Primary citation: Baker, L.M.,Aimon, A.,Murray, J.B.,Surgenor, A.E.,Matassova, N.,Roughley, S.D.,Collins, P.M.,Krojer, T.,von Delft, F.,Hubbard, R.E.; Rapid optimisation of fragments and hits to lead compounds from screening of crude reaction mixtures; Commun Chem, 2020; DOI: 10.1038/s42004-020-00367-0

Experimental method

X-RAY DIFFRACTION (2.112 Å)