6AQF

Crystal structure of A2AAR-BRIL in complex with the antagonist ZM241385 produced from Pichia pastoris

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A	Adenosine receptor A2a,Soluble cytochrome b562,Adenosine receptor A2a	polymer	432	48289.2	1	UniProt (P29274) UniProt (P0ABE7) Pfam (PF00001) Pfam (PF07361) In PDB	Homo sapiens (Human)	Cytochrome b-562
2	A	4-{2-[(7-amino-2-furan-2-yl[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino]ethyl}phenol	non-polymer		337.3	1	Chemie (ZMA)
3	A	CHOLESTEROL	non-polymer		386.7	3	Chemie (CLR)
4	A	(2S)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate	non-polymer		356.5	1	Chemie (OLB)
5	A	OLEIC ACID	non-polymer		282.5	7	Chemie (OLA)
6	A	(2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate	non-polymer		356.5	4	Chemie (OLC)
7		water	water		18.0	19	Chemie (HOH)

Sequence modifications

A: 2 - 208 (UniProt: P29274)

PDB	External Database	Details
Met -9	-	initiating methionine
Asp -8	-	expression tag
Tyr -7	-	expression tag
Lys -6	-	expression tag
Asp -5	-	expression tag
Asp -4	-	expression tag
Asp -3	-	expression tag
Asp -2	-	expression tag
Gly -1	-	expression tag
Ala 0	-	expression tag
Pro 1	-	expression tag

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
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	48289.2
Non-Polymers*	Number of molecules	16
	Total formula weight	5257.2
All*	Total formula weight	53546.4

*Water molecules are not included.