5IER

Structure of a computationally designed 17-OHP binder

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 (A, B, C, D)	OHP9	polymer	132	14364.1	4		synthetic construct
2	E, J, L, N (A, B, C, D)	(9beta)-17-hydroxypregn-4-ene-3,20-dione	non-polymer		330.5	4	Chemie (3QZ)
3	F, G, K, M, O (A, B, C, D)	SULFATE ION	non-polymer		96.1	5	Chemie (SO4)
4	H, I, P, Q (A, D)	SODIUM ION	non-polymer		23.0	4	Chemie (NA)
5	R, S, T, U (A, B, C, D)	water	water		18.0	290	Chemie (HOH)

Contents of the asymmetric unit

Polymers	Number of chains	4
	Total formula weight	57456.3
Non-Polymers*	Number of molecules	13
	Total formula weight	1894.1
All*	Total formula weight	59350.4

*Water molecules are not included.