8CU6

Crystal structure of A2AAR-StaR2-S277-bRIL in complex with a novel A2a antagonist, LJ-4517

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	447	49686.9	1	UniProt (P29274) UniProt (P0ABE7) Pfam (PF00001) Pfam (PF07361) In PDB	Homo sapiens (human)	Cytochrome b-562
2	A	OLEIC ACID	non-polymer		282.5	16	Chemie (OLA)
3	A	(2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate	non-polymer		356.5	3	Chemie (OLC)
4	A	DI(HYDROXYETHYL)ETHER	non-polymer		106.1	1	Chemie (PEG)
5	A	(2R,3R,4R)-2-[(8P)-6-amino-2-(hex-1-yn-1-yl)-8-(thiophen-2-yl)-9H-purin-9-yl]oxolane-3,4-diol	non-polymer		399.5	1	Chemie (LJX)
6	A	CHOLESTEROL	non-polymer		386.7	3	Chemie (CLR)
7		water	water		18.0	40	Chemie (HOH)

Sequence modifications

A: 2 - 208 (UniProt: P29274)

PDB	External Database	Details
Met -24	-	expression tag
Lys -23	-	expression tag
Thr -22	-	expression tag
Ile -21	-	expression tag
Ile -20	-	expression tag
Ala -19	-	expression tag
Leu -18	-	expression tag
Ser -17	-	expression tag
Tyr -16	-	expression tag
Ile -15	-	expression tag
Phe -14	-	expression tag
Cys -13	-	expression tag
Leu -12	-	expression tag
Val -11	-	expression tag
Phe -10	-	expression tag
Ala -9	-	expression tag
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
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 - 1105 (UniProt: P0ABE7)

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

A: 219 - 316 (UniProt: P29274)

PDB	External Database	Details
Ala 235	Leu 235	engineered mutation
Ala 239	Val 239	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	49686.9
Non-Polymers*	Number of molecules	24
	Total formula weight	7254.5
All*	Total formula weight	56941.4

*Water molecules are not included.