Crystal structure of the catalytic domain of the proto-oncogene tyrosine-protein kinase MER in complex with inhibitor UNC2434

Summary for 5K0K

DescriptorTyrosine-protein kinase Mer, CHLORIDE ION, 15-{4-[(4-methylpiperazin-1-yl)methyl]phenyl}-4,5,6,7,9,10,11,12-octahydro-2,16-(azenometheno)pyrrolo[2,1-d][1,3,5,9]tetraazacyclotetradecin-8(3H)-one, ... (5 entities in total)
Functional Keywordsmacrocyclic, pyrrolopyrimidines, drug design, fibrinolytic agents, protein kinase inhibitors, proto-oncogene proteins, pyrimidines, receptor protein-tyrosine kinases, structure-activity relationship, thrombosis, transferase-transferase inhibitor complex, transferase/transferase inhibitor
Biological sourceHomo sapiens (Human)
Cellular locationMembrane ; Single-pass type I membrane protein  Q12866
Total number of polymer chains2
Total molecular weight72939.09
Primary citation
Wang, X.,Liu, J.,Zhang, W.,Stashko, M.A.,Nichols, J.,Miley, M.J.,Norris-Drouin, J.,Chen, Z.,Machius, M.,DeRyckere, D.,Wood, E.,Graham, D.K.,Earp, H.S.,Kireev, D.,Frye, S.V.
Design and Synthesis of Novel Macrocyclic Mer Tyrosine Kinase Inhibitors.
ACS Med Chem Lett, 7:1044-1049, 2016
PubMed: 27994735 (PDB entries with the same primary citation)
DOI: 10.1021/acsmedchemlett.6b00221
MImport into Mendeley
Experimental method

Structure validation

RfreeClashscoreRamachandran outliersSidechain outliersRSRZ outliers0.254100.7%9.6%MetricValuePercentile RanksWorseBetterPercentile relative to all X-ray structuresPercentile relative to X-ray structures of similar resolution