3G5M

Synthesis of Casimiroin and Optimization of Its Quinone Reductase 2 and Aromatase Inhibitory activity

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)	Ribosyldihydronicotinamide dehydrogenase [quinone]	polymer	231	25980.5	2	UniProt (P16083) Pfam (PF02525)	Homo sapiens (human)	NRH dehydrogenase [quinone] 2, NRH:quinone oxidoreductase 2, Quinone reductase 2, QR2
2	C, H (A, B)	ZINC ION	non-polymer		65.4	2	Chemie (ZN)
3	D, E, F, I (A, B)	6-methoxy-9-methyl[1,3]dioxolo[4,5-h]quinolin-8(9H)-one	non-polymer		233.2	4	Chemie (XM5)
4	G, J (A, B)	FLAVIN-ADENINE DINUCLEOTIDE	non-polymer		785.5	2	Chemie (FAD)
5	K, L (A, B)	water	water		18.0	396	Chemie (HOH)

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	51961.1
Non-Polymers*	Number of molecules	8
	Total formula weight	2634.8
All*	Total formula weight	54595.9

*Water molecules are not included.