3H0E

3,4-Dihydropyrimido(1,2-a)indol-10(2H)-ones as Potent Non-Peptidic Inhibitors of Caspase-3

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)	Caspase-3	polymer	255	29361.4	2	UniProt (P42574) Pfam (PF00656)	Homo sapiens (human)	CASP-3, Apopain, Cysteine protease CPP32, CPP-32, Yama protein, SREBP cleavage activity 1, SCA-1, Caspase-3 subunit p17, Caspase-3 subunit p12
2	C, D (A, B)	(10S)-3,3-dimethyl-8-{[(2S)-2-(phenoxymethyl)pyrrolidin-1-yl]sulfonyl}-2,3,4,10-tetrahydropyrimido[1,2-a]indol-10-ol	non-polymer		455.6	2	Chemie (H0E)
3	E, F (A, B)	water	water		18.0	278	Chemie (HOH)

Sequence modifications

A, B: 29 - 277 (UniProt: P42574)

PDB	External Database	Details
His 278	-	expression tag
His 279	-	expression tag
His 280	-	expression tag
His 281	-	expression tag
His 282	-	expression tag
His 283	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	58722.8
Non-Polymers*	Number of molecules	2
	Total formula weight	911.1
All*	Total formula weight	59633.9

*Water molecules are not included.