9D02

Co-crystal structure of circularly permuted human taspase-1 bound to ligand SMDC1014883 (2R)-4-(ethenesulfonyl)-1-{[3-fluoro-4-(trifluoromethoxy)phenyl]methyl}-2-[(prop-2-yn-1-yloxy)methyl]piperazine

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B (A, B)	Threonine aspartase subunit beta,Threonine aspartase subunit alpha	polymer	339	35344.0	2	UniProt (Q9H6P5) Pfam (PF01112)	Homo sapiens (human)
2	C, F (A, B)	CHLORIDE ION	non-polymer		35.5	2	Chemie (CL)
3	D, G (A, B)	SODIUM ION	non-polymer		23.0	2	Chemie (NA)
4	E, H (A, B)	(2R)-4-(ethenylsulfonyl)-1-{[3-fluoro-4-(trifluoromethoxy)phenyl]methyl}-2-{[(prop-2-yn-1-yl)oxy]methyl}piperazine	non-polymer		436.4	2	Chemie (R1J)
5	I, J (A, B)	water	water		18.0	152	Chemie (HOH)

Sequence modifications

A, B: 2 - 184 (UniProt: Q9H6P5)

PDB	External Database	Details
Met 1	-	initiating methionine

A, B: 189 - 331 (UniProt: Q9H6P5)

PDB	External Database	Details
Gly 185	-	linker
Ser 186	-	linker
Gly 187	-	linker
Ser 188	-	linker
Leu 332	-	expression tag
Glu 333	-	expression tag
His 334	-	expression tag
His 335	-	expression tag
His 336	-	expression tag
His 337	-	expression tag
His 338	-	expression tag
His 339	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	70687.9
Non-Polymers*	Number of molecules	6
	Total formula weight	989.7
All*	Total formula weight	71677.7

*Water molecules are not included.