5M4M

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

Summary for 5M4M

Entry DOI	10.2210/pdb5m4m/pdb
Descriptor	[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial, ~{N}-[4-[methyl(quinoxalin-6-ylmethyl)carbamoyl]phenyl]-2,4-bis(oxidanyl)-~{N}-(phenylmethyl)benzamide, 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	47276.53
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 Cited by PubMed: 28199108 DOI: 10.1021/acs.jmedchem.6b01478 PDB entries with the same primary citation
Experimental method	X-RAY DIFFRACTION (2.4 Å)

Structure validation