4F8B

Crystal Structure of the Covalent Thioimide Intermediate of Unimodular Nitrile Reductase QueF

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B, C, D, E (A, B, C, D, E)	NADPH-dependent 7-cyano-7-deazaguanine reductase	polymer	165	19397.0	5	UniProt (O31678) Pfam (PF14489)	Bacillus subtilis subsp. subtilis	QueF, 7-cyano-7-carbaguanine reductase, NADPH-dependent nitrile oxidoreductase, PreQ(0) reductase
2	F, I, K, N (B, C, D, E)	2-amino-5-[(Z)-iminomethyl]-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one	non-polymer		177.2	4	Chemie (GD1)
3	G, J, L, O (B, C, D, E)	MAGNESIUM ION	non-polymer		24.3	4	Chemie (MG)
4	H (B)	PHOSPHATE ION	non-polymer		95.0	1	Chemie (PO4)
5	M (D)	2-{2-[2-(2-{2-[2-(2-ETHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL	non-polymer		354.4	1	Chemie (PE4)
6	P, Q, R, S, T (A, B, C, D, E)	water	water		18.0	165	Chemie (HOH)

Contents of the asymmetric unit

Polymers	Number of chains	5
	Total formula weight	96984.8
Non-Polymers*	Number of molecules	10
	Total formula weight	1255.3
All*	Total formula weight	98240.1

*Water molecules are not included.