6PS5

XFEL beta2 AR structure by ligand exchange from Timolol to Propranolol.

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A	Fusion protein of Beta-2 adrenergic receptor and T4 Lysozyme	polymer	506	57774.2	1	UniProt (P07550) UniProt (D9IEF7) Pfam (PF00001) Pfam (PF00959) In PDB	Homo sapiens (Human)	Beta-2 adrenoreceptor,Beta-2 adrenoceptor,Lysis protein,Lysozyme,Muramidase
2	A	1-(ISOPROPYLAMINO)-3-(1-NAPHTHYLOXY)-2-PROPANOL	non-polymer		259.3	1	Chemie (SNP)
3	A	SULFATE ION	non-polymer		96.1	4	Chemie (SO4)
4	A	CHOLESTEROL	non-polymer		386.7	1	Chemie (CLR)
5	A	OLEIC ACID	non-polymer		282.5	2	Chemie (OLA)
6	A	(2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate	non-polymer		356.5	4	Chemie (OLC)

Sequence modifications

A: 1 - 230 (UniProt: P07550)

PDB	External Database	Details
Met -23	-	initiating methionine
Lys -22	-	expression tag
Thr -21	-	expression tag
Ile -20	-	expression tag
Ile -19	-	expression tag
Ala -18	-	expression tag
Leu -17	-	expression tag
Ser -16	-	expression tag
Tyr -15	-	expression tag
Ile -14	-	expression tag
Phe -13	-	expression tag
Cys -12	-	expression tag
Leu -11	-	expression tag
Val -10	-	expression tag
Phe -9	-	expression tag
Ala -8	-	expression tag
Asp -7	-	expression tag
Tyr -6	-	expression tag
Lys -5	-	expression tag
Asp -4	-	expression tag
Asp -3	-	expression tag
Asp -2	-	expression tag
Asp -1	-	expression tag
Ala 0	-	expression tag
Arg 16	Gly 16	variant
Gln 27	Glu 27	variant
Trp 122	Glu 122	engineered mutation
Glu 187	Asn 187	engineered mutation

A: 1002 - 1161 (UniProt: D9IEF7)

PDB	External Database	Details
Thr 1054	Cys 54	engineered mutation
Ala 1097	Cys 97	engineered mutation

A: 263 - 348 (UniProt: P07550)

PDB	External Database	Details
His 349	-	expression tag
His 350	-	expression tag
His 351	-	expression tag
His 352	-	expression tag
His 353	-	expression tag
His 354	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	57774.2
Non-Polymers*	Number of molecules	12
	Total formula weight	3021.3
All*	Total formula weight	60795.6

*Water molecules are not included.