5M4N

Application of Off-Rate Screening in the Identification of Novel Pan-Isoform Inhibitors of Pyruvate Dehydrogenase Kinase

Summary for 5M4N

• Entry DOI: 10.2210/pdb5m4n/pdb
• Descriptor: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial, [2,4-bis(oxidanyl)phenyl]-[(2~{S})-2-methyl-6-(3-methylquinolin-2-yl)-3,4-dihydro-2~{H}-quinolin-1-yl]methanone, N-(2-AMINOETHYL)-2-{3-CHLORO-4-[(4-ISOPROPYLBENZYL)OXY]PHENYL} ACETAMIDE, ... (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)
• Cellular location: Mitochondrion matrix: Q15119
• Total number of polymer chains: 1
• Total formula weight: 47217.91

Authors

Baker, L.M.,Brough, P.,Surgenor, A. (deposition date: 2016-10-18, release date: 2017-02-22, Last modification date: 2024-01-17)

• Primary citation: Brough, P.A.,Baker, L.,Bedford, S.,Brown, K.,Chavda, S.,Chell, V.,D'Alessandro, J.,Davies, N.G.,Davis, B.,Le Strat, L.,Macias, A.T.,Maddox, D.,Mahon, P.C.,Massey, A.J.,Matassova, N.,McKenna, S.,Meissner, J.W.,Moore, J.D.,Murray, J.B.,Northfield, C.J.,Parry, C.,Parsons, R.,Roughley, S.D.,Shaw, T.,Simmonite, H.,Stokes, S.,Surgenor, A.,Stefaniak, E.,Robertson, A.,Wang, Y.,Webb, P.,Whitehead, N.,Wood, M.; Application of Off-Rate Screening in the Identification of Novel Pan-Isoform Inhibitors of Pyruvate Dehydrogenase Kinase.; J. Med. Chem., 60:2271-2286, 2017; PubMed: 28199108; DOI: 10.1021/acs.jmedchem.6b01478

Experimental method

X-RAY DIFFRACTION (2.6 Å)