5A8E

thermostabilised beta1-adrenoceptor with rationally designed inverse agonist 7-methylcyanopindolol bound

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A (A)	BETA1 ADRENERGIC RECEPTOR	polymer	315	35933.8	1	UniProt (P07700) Pfam (PF00001)	MELEAGRIS GALLOPAVO (TURKEY)
2	B, C (A)	SODIUM ION	non-polymer		23.0	2	Chemie (NA)
3	D (A)	4-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]-7-methyl-1H-indole-2-carbonitrile	non-polymer		301.4	1	Chemie (XTK)
4	E (A)	(CARBAMOYLMETHYL-CARBOXYMETHYL-AMINO)-ACETIC ACID	non-polymer		190.2	1	Chemie (MHA)
5	F, G, H, I, J (A)	(2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate	non-polymer		356.5	5	Chemie (OLC)
6	K (A)	water	water		18.0	26	Chemie (HOH)

Sequence modifications

A: 33 - 368 (UniProt: P07700)

PDB	External Database	Details
Met 31	-	expression tag
Gly 32	-	expression tag
His 369	-	expression tag
His 370	-	expression tag
His 371	-	expression tag
His 372	-	expression tag
His 373	-	expression tag
Ser 68	Arg 68	engineered mutation
Val 90	Met 90	engineered mutation
Leu 116	Cys 116	engineered mutation
Val 129	Ile 129	engineered mutation
Trp 130	Glu 130	engineered mutation
Ala 227	Tyr 227	engineered mutation
Leu 282	Ala 282	engineered mutation
Ala 327	Phe 327	engineered mutation
Met 338	Phe 338	engineered mutation
Leu 343	Tyr 343	engineered mutation
Ala 358	Cys 358	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	35933.8
Non-Polymers*	Number of molecules	9
	Total formula weight	2320.2
All*	Total formula weight	38254.0

*Water molecules are not included.