5M4N

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

Summary for 5M4N

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 Keywordsoff-rate screening, pdhk, hsp90, spr, kinase inhibitors, fragment screening, cancer, pdk1, pdk2, pdk3, pdk4, transferase
Biological sourceHomo sapiens (Human)
Cellular locationMitochondrion matrix Q15119
Total number of polymer chains1
Total molecular weight47217.91
Authors
Baker, L.M.,Brough, P.,Surgenor, A. (deposition date: 2016-10-18, release date: 2017-02-22, Last modification date: 2017-04-05)
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 (PDB entries with the same primary citation)
DOI: 10.1021/acs.jmedchem.6b01478
MImport into Mendeley
Experimental method
X-RAY DIFFRACTION (2.6 Å)
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Structure validation

RfreeClashscoreRamachandran outliersSidechain outliersRSRZ outliers0.26340.9%7.0%1.8%MetricValuePercentile RanksWorseBetterPercentile relative to all X-ray structuresPercentile relative to X-ray structures of similar resolution

More Asymmetric unit images

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