3N5E

Crystal Structure of human thymidylate synthase bound to a peptide 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	37306.7	1	UniProt (P04818) Pfam (PF00303)	Homo sapiens (human)	TSase, TS
2	B (B)	Thymidylate synthase	polymer	325	37260.6	1	UniProt (P04818) Pfam (PF00303)	Homo sapiens (human)	TSase, TS
3	C (D)	Synthetic peptide LR	polymer	8	1011.2	1	BIRD (PRD_000970)
4	D, E, F, G (A, B)	SULFATE ION	non-polymer		96.1	4	Chemie (SO4)
5	H, I (A, B)	water	water		18.0	255	Chemie (HOH)

Sequence modifications

A: 13 - 325 (UniProt: P04818)

PDB	External Database	Details
Met 1	-	expression tag
Arg 2	-	expression tag
Gly 3	-	expression tag
Ser 4	-	expression tag
His 5	-	expression tag
His 6	-	expression tag
His 7	-	expression tag
His 8	-	expression tag
His 9	-	expression tag
His 10	-	expression tag
Gly 11	-	expression tag
Ser 12	-	expression tag

B: 13 - 325 (UniProt: P04818)

PDB	External Database	Details
Met 1	-	expression tag
Arg 2	-	expression tag
Gly 3	-	expression tag
Ser 4	-	expression tag
His 5	-	expression tag
His 6	-	expression tag
His 7	-	expression tag
His 8	-	expression tag
His 9	-	expression tag
His 10	-	expression tag
Gly 11	-	expression tag
Ser 12	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	3
	Total formula weight	75578.5
Non-Polymers*	Number of molecules	4
	Total formula weight	384.3
All*	Total formula weight	75962.8

*Water molecules are not included.