8GNE

Crystal structure of human adenosine A2A receptor in complex with an insurmountable inverse agonist, KW-6356.

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	polymer	431	48172.0	1	UniProt (P29274) UniProt (P0ABE7) Pfam (PF00001) Pfam (PF07361) In PDB	Homo sapiens (human)	Cytochrome b-562
2	A	~{N}-[4-(furan-2-yl)-5-(oxan-4-ylcarbonyl)-1,3-thiazol-2-yl]-6-methyl-pyridine-3-carboxamide	non-polymer		397.4	1	Chemie (JQR)
3	A	CHOLESTEROL	non-polymer		386.7	3	Chemie (CLR)
4	A	(2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate	non-polymer		356.5	18	Chemie (OLC)
5	A	2-{2-[2-(2-{2-[2-(2-ETHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL	non-polymer		354.4	1	Chemie (PE4)
6	A	SODIUM ION	non-polymer		23.0	1	Chemie (NA)
7		water	water		18.0	63	Chemie (HOH)

Sequence modifications

A: 2 - 208 (UniProt: P29274)

PDB	External Database	Details
Asp -8	-	expression tag
Tyr -7	-	expression tag
Asp -6	-	expression tag
Asp -5	-	expression tag
Asp -4	-	expression tag
Asp -3	-	expression tag
Lys -2	-	expression tag
Gly -1	-	expression tag
Ala 0	-	expression tag
Pro 1	-	expression tag
Gln 154	Asn 154	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
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	48172.0
Non-Polymers*	Number of molecules	24
	Total formula weight	8352.6
All*	Total formula weight	56524.6

*Water molecules are not included.