Crystal structure of GSK-3B in complex with pyrazine inhibitor C50

Summary for 6HK7

DescriptorGlycogen synthase kinase-3 beta, GLYCEROL, DIMETHYL SULFOXIDE, ... (5 entities in total)
Functional Keywordsgsk 3b, complex, pyrazine, inhibitor, transferase
Biological sourceHomo sapiens (Human)
Total number of polymer chains1
Total molecular weight40130.08
Primary citation
Gobbo, D.,Piretti, V.,Di Martino, R.M.C.,Tripathi, S.K.,Giabbai, B.,Storici, P.,Demitri, N.,Girotto, S.,Decherchi, S.,Cavalli, A.
Investigating Drug-Target Residence Time in Kinases through Enhanced Sampling Simulations.
J Chem Theory Comput, 2019
PubMed: 31246463 (PDB entries with the same primary citation)
DOI: 10.1021/acs.jctc.9b00104
MImport into Mendeley
Experimental method

Structure validation

RfreeClashscoreRamachandran outliersSidechain outliersRSRZ outliers 0.28321 4.4% 3.4% 1.2%MetricValuePercentile RanksWorseBetterPercentile relative to all X-ray structuresPercentile relative to X-ray structures of similar resolution