7PYR
Crystal structure of the adenosine A2A receptor (A2A-PSB1-bRIL) in complex with preladenant conjugate PSB-2115
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 | 447 | 50016.4 | 1 | UniProt (P29274) UniProt (P0ABE7) Pfam (PF00001) | Homo sapiens (Human) | Cytochrome b-562 |
| 2 | B, C, D (A) | CHOLESTEROL | non-polymer | 386.7 | 3 | Chemie (CLR) | |||
| 3 | E (A) | 2-[2-[2-[2-[2-[2-[4-[4-[2-[7-azanyl-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]piperazin-1-yl]phenoxy]ethanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]-~{N}-[5-[2,2-bis(fluoranyl)-4,6,10,12-tetramethyl-1,3-diaza-2$l^{4}-boratricyclo[7.3.0.0^{3,7}]dodeca-4,6,9,11-tetraen-8-yl]pentyl]ethanamide | non-polymer | 1052.0 | 1 | Chemie (8IM) | |||
| 4 | AA, BA, CA, DA, F... (A) | OLEIC ACID | non-polymer | 282.5 | 25 | Chemie (OLA) | |||
| 5 | EA, FA, GA, HA (A) | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate | non-polymer | 356.5 | 4 | Chemie (OLC) | |||
| 6 | IA, JA (A) | DI(HYDROXYETHYL)ETHER | non-polymer | 106.1 | 2 | Chemie (PEG) | |||
| 7 | KA (A) | water | water | 18.0 | 201 | Chemie (HOH) |
Sequence modifications
A: 2 - 208 (UniProt: P29274)
A: 1001 - 1106 (UniProt: P0ABE7)
A: 219 - 316 (UniProt: P29274)
| PDB | External Database | Details |
|---|---|---|
| Met -24 | - | initiating methionine |
| 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 |
| Lys 91 | Ser 91 | engineered mutation |
| PDB | External Database | Details |
|---|---|---|
| Trp 1007 | Met 29 | engineered mutation |
| Ile 1102 | His 124 | engineered mutation |
| Leu 1106 | Arg 128 | engineered mutation |
| 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 |
Sequence viewer
Contents of the asymmetric unit
| Polymers | Number of chains | 1 |
| Total formula weight | 50016.4 | |
| Non-Polymers* | Number of molecules | 35 |
| Total formula weight | 10911.9 | |
| All* | Total formula weight | 60928.3 |
