39AS

Crystal structure of LUCI-tag, bound to adagrasib

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, D, G, J)	LUCI-tag	polymer	169	18663.2	4		synthetic construct
2	E, H, K, N (A, D, G, J)	{(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-1-[(2S)-2-fluoropropanoyl]piperazin-2-yl}acetonitrile	non-polymer		606.1	4	Chemie (M1X) PubChem (146020603)
3	F, I, L, O (A, D, G, J)	GUANOSINE-5'-DIPHOSPHATE	non-polymer		443.2	4	Chemie (GDP)
4	G, J, M, P (A, D, G, J)	MAGNESIUM ION	non-polymer		24.3	4	Chemie (MG) PubChem (888)
5	Q, R, S, T (A, D, G, J)	water	water		18.0	63	Chemie (HOH)

Contents of the asymmetric unit

Polymers	Number of chains	4
	Total formula weight	74652.9
Non-Polymers*	Number of molecules	12
	Total formula weight	4294.6
All*	Total formula weight	78947.4

*Water molecules are not included.