7ARO

Crystal structure of the non-ribose partial agonist LUF5833 bound to the adenosine A2A receptor

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,Adenosine receptor A2a	polymer	433	47996.7	1	UniProt (P29274) UniProt (P0ABE7) Pfam (PF00001) Pfam (PF07361)	Homo sapiens (Human)	Cytochrome b-562
2	B (A)	2-azanyl-6-(1~{H}-imidazol-2-ylmethylsulfanyl)-4-phenyl-pyridine-3,5-dicarbonitrile	non-polymer		332.4	1	Chemie (RVZ)
3	C, D, E, F (A)	OLEIC ACID	non-polymer		282.5	4	Chemie (OLA)
4	G (A)	CHOLESTEROL	non-polymer		386.7	1	Chemie (CLR)
5	H (A)	SODIUM ION	non-polymer		23.0	1	Chemie (NA)
6	I (A)	water	water		18.0	1	Chemie (HOH)

Sequence modifications

A: 2 - 208 (UniProt: P29274)

PDB	External Database	Details
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	conflict
Ala 88	Thr 88	conflict
Ala 107	Arg 107	conflict
Ala 122	Lys 122	conflict
Ala 154	Asn 154	conflict
Ala 202	Leu 202	conflict

A: 1001 - 1106 (UniProt: P0ABE7)

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

A: 219 - 317 (UniProt: P29274)

PDB	External Database	Details
Ala 235	Leu 235	conflict
Ala 239	Val 239	conflict
Ala 277	Ser 277	conflict
Ala 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
His 327	-	expression tag
His 328	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	47996.7
Non-Polymers*	Number of molecules	7
	Total formula weight	1871.9
All*	Total formula weight	49868.6

*Water molecules are not included.