8A2O

Room-temperature structure of the stabilised A2A-Theophylline complex determined by synchrotron serial crystallography

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A (A)	Adenosine receptor A2a,Soluble cytochrome b562	polymer	423	46929.8	1	UniProt (P29274) UniProt (P0ABE7) Pfam (PF00001) Pfam (PF07361)	Homo sapiens (human)	Cytochrome b-562
2	B (A)	THEOPHYLLINE	non-polymer		180.2	1	Chemie (TEP)
3	C, D, E (A)	CHOLESTEROL	non-polymer		386.7	3	Chemie (CLR)
4	F, I, J (A)	OLEIC ACID	non-polymer		282.5	3	Chemie (OLA)
5	G, H (A)	(2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate	non-polymer		356.5	2	Chemie (OLC)
6	K (A)	SODIUM ION	non-polymer		23.0	1	Chemie (NA)
7	L (A)	water	water		18.0	20	Chemie (HOH)

Sequence modifications

A: 2 - 208 (UniProt: P29274)

PDB	External Database	Details
Ala 0	-	expression tag
Pro 1	-	expression tag
Leu 54	Ala 54	engineered mutation
Ala 88	Thr 88	engineered mutation
Ala 107	Arg 107	engineered mutation
Ala 122	Lys 122	engineered mutation
Ala 154	Asn 154	engineered mutation
Ala 202	Leu 202	engineered mutation

A: 1001 - 1106 (UniProt: P0ABE7)

PDB	External Database	Details
Trp 1007	Met 29	engineered mutation
Ile 1102	His 124	engineered mutation
Leu 1106	Arg 128	engineered mutation

A: 219 - 316 (UniProt: P29274)

PDB	External Database	Details
Ala 235	Leu 235	engineered mutation
Ala 239	Val 239	engineered mutation
Ala 277	Ser 277	engineered mutation
His 317	-	expression tag
His 318	-	expression tag
His 319	-	expression tag
His 320	-	expression tag
His 321	-	expression tag
His 322	-	expression tag
His 323	-	expression tag
His 324	-	expression tag
His 325	-	expression tag
His 326	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	46929.8
Non-Polymers*	Number of molecules	10
	Total formula weight	2923.6
All*	Total formula weight	49853.3

*Water molecules are not included.