Novel Isoquinolone PDK1 Inhibitors Discovered through Fragment-Based Lead Discovery

Summary for 3SC1

Related3RWP 3RWQ
Descriptor3-phosphoinositide-dependent protein kinase 1, 6-[2-(hydroxymethyl)phenyl]isoquinolin-1(2H)-one, SULFATE ION, ... (5 entities in total)
Functional Keywordskinase domain, phosphoserine, sep, transferase-transferase inhibitor complex, transferase/transferase inhibitor
Biological sourceHomo sapiens (human)
Cellular locationCytoplasm O15530
Total number of polymer chains1
Total molecular weight36375.46
Greasley, S.E.,Ferre, R.-A.,Krauss, M.,Cronin, C. (deposition date: 2011-06-06, release date: 2011-10-26, Last modification date: 2017-11-08)
Primary citation
Johnson, M.C.,Hu, Q.,Lingardo, L.,Ferre, R.A.,Greasley, S.,Yan, J.,Kath, J.,Chen, P.,Ermolieff, J.,Alton, G.
Novel isoquinolone PDK1 inhibitors discovered through fragment-based lead discovery.
J Comput Aided Mol Des, 25:689-698, 2011
PubMed: 21779981 (PDB entries with the same primary citation)
DOI: 10.1007/s10822-011-9456-7
MImport into Mendeley
Experimental method

Structure validation

RfreeClashscoreRamachandran outliersSidechain outliersRSRZ outliers0.233160.7%6.5%2.5%MetricValuePercentile RanksWorseBetterPercentile relative to all X-ray structuresPercentile relative to X-ray structures of similar resolution