4E28

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

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A (A)	Thymidylate synthase	polymer	325	37320.7	1	UniProt (P04818) Pfam (PF00303)	Homo sapiens (human)	TS, TSase
2	B, C (A)	SULFATE ION	non-polymer		96.1	2	Chemie (SO4)
3	D (A)	2-{(2Z,5S)-4-hydroxy-2-[(2E)-(2-hydroxybenzylidene)hydrazinylidene]-2,5-dihydro-1,3-thiazol-5-yl}-N-[3-(trifluoromethyl)phenyl]acetamide	non-polymer		436.4	1	Chemie (0MZ)
4	E (A)	2-{(5S)-2-[(2E)-2-(2-hydroxybenzylidene)hydrazinyl]-4-oxo-4,5-dihydro-1,3-thiazol-5-yl}-N-[3-(trifluoromethyl)phenyl]acetamide	non-polymer		436.4	1	Chemie (9MZ)
5	F (A)	water	water		18.0	92	Chemie (HOH)

Sequence modifications

A: 1 - 313 (UniProt: P04818)

PDB	External Database	Details
Met -11	-	expression tag
Arg -10	-	expression tag
Gly -9	-	expression tag
Ser -8	-	expression tag
His -7	-	expression tag
His -6	-	expression tag
His -5	-	expression tag
His -4	-	expression tag
His -3	-	expression tag
His -2	-	expression tag
Gly -1	-	expression tag
Ser 0	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	37320.7
Non-Polymers*	Number of molecules	4
	Total formula weight	1064.9
All*	Total formula weight	38385.6

*Water molecules are not included.