1RHJ

CRYSTAL STRUCTURE OF THE COMPLEX OF CASPASE-3 WITH A PRYAZINONE INHIBITOR

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, C (A, C)	Caspase-3	polymer	147	16639.9	2	UniProt (P42574) Pfam (PF00656)	Homo sapiens (human)	Cysteine protease CPP32, Yama protein, CPP-32, Apopain, CASP-3, SREBP cleavage activity 1, SCA-1
2	B, D (B, D)	Caspase-3	polymer	110	12981.8	2	UniProt (P42574) Pfam (PF00656)	Homo sapiens (human)	Cysteine protease CPP32, Yama protein, CPP-32, Apopain, CASP-3, SREBP cleavage activity 1, SCA-1
3	E, F (A, C)	3-(2-{5-TERT-BUTYL-3-[(4-METHYL-FURAZAN-3-YLMETHYL)-AMINO]-2-OXO-2H-PYRAZIN-1-YL}-BUTYRYLAMINO)-5-(HEXYL-METHYL-AMINO)-4-OXO-PENTANOIC ACID ANION	non-polymer		574.7	2	Chemie (PZN)
4	G, H, I, J (A, B, C, D)	water	water		18.0	233	Chemie (HOH)

Sequence modifications

B, D: 310 - 402 (UniProt: P42574)

PDB	External Database	Details
Glu 324	Asp 190	variant
Leu 403	-	expression tag
Glu 404	-	expression tag
His 405	-	expression tag
His 406	-	expression tag
His 407	-	expression tag
His 408	-	expression tag
His 409	-	expression tag
His 410	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	4
	Total formula weight	59243.3
Non-Polymers*	Number of molecules	2
	Total formula weight	1149.4
All*	Total formula weight	60392.7

*Water molecules are not included.