4E28

Structure of human thymidylate synthase in inactive conformation with a novel non-peptidic inhibitor

Summary for 4E28

Entry DOI	10.2210/pdb4e28/pdb
Related	3EGY 3EHI
Descriptor	Thymidylate synthase, SULFATE ION, 2-{(2Z,5S)-4-hydroxy-2-[(2E)-(2-hydroxybenzylidene)hydrazinylidene]-2,5-dihydro-1,3-thiazol-5-yl}-N-[3-(trifluoromethyl)phenyl]acetamide, ... (5 entities in total)
Functional Keywords	human thymidylate synthase (hts) inactive conformation, hts-inhibitor complex, transferase-transferase inhibitor complex, transferase/transferase inhibitor
Biological source	Homo sapiens (human)
Cellular location	Nucleus : P04818
Total number of polymer chains	1
Total formula weight	38385.63
Authors	Tochowicz, A.,Finer-Moore, J.,Stroud, R.M.,Costi, M.P. (deposition date: 2012-03-07, release date: 2012-11-14, Last modification date: 2023-09-13)
Primary citation	Carosati, E.,Tochowicz, A.,Marverti, G.,Guaitoli, G.,Benedetti, P.,Ferrari, S.,Stroud, R.M.,Finer-Moore, J.,Luciani, R.,Farina, D.,Cruciani, G.,Costi, M.P. Inhibitor of ovarian cancer cells growth by virtual screening: a new thiazole derivative targeting human thymidylate synthase. J.Med.Chem., 55:10272-10276, 2012 Cited by PubMed: 23075414 DOI: 10.1021/jm300850v PDB entries with the same primary citation
Experimental method	X-RAY DIFFRACTION (2.302 Å)

Structure validation