4GR9

Synthesis of novel MT3 receptor ligands via unusual Knoevenagel condensation

Summary for 4GR9

Entry DOI	10.2210/pdb4gr9/pdb
Related	4GQI
Descriptor	Ribosyldihydronicotinamide dehydrogenase [quinone], ZINC ION, FLAVIN-ADENINE DINUCLEOTIDE, ... (6 entities in total)
Functional Keywords	melatonin analog, oxidoreductase
Biological source	Homo sapiens (human)
Cellular location	Cytoplasm: P16083
Total number of polymer chains	2
Total formula weight	53979.21
Authors	Volkova, M.S.,Jensen, K.C.,Lozinskaya, N.A.,Sosonyuk, S.E.,Proskurnina, M.V.,Mesecar, A.D.,Zefirov, N.S. (deposition date: 2012-08-24, release date: 2013-07-10, Last modification date: 2024-02-28)
Primary citation	Volkova, M.S.,Jensen, K.C.,Lozinskaya, N.A.,Sosonyuk, S.E.,Proskurnina, M.V.,Mesecar, A.D.,Zefirov, N.S. Synthesis of novel МТ3 receptor ligands via an unusual Knoevenagel condensation. Bioorg.Med.Chem.Lett., 22:7578-7581, 2012 Cited by PubMed Abstract: New 5-acetamido-substituted melatonin derivatives were efficiently synthesized in excellent yields via Knoevenagel condensation. The relative binding affinity of new synthesized compounds to MT3 receptor was tested via enzymatic assays and the X-ray structures of the most potent compounds were determined in complex with MT3. PubMed: 23131339 DOI: 10.1016/j.bmcl.2012.10.005 PDB entries with the same primary citation
Experimental method	X-RAY DIFFRACTION (2.291 Å)

Structure validation