8CU7
Crystal structure of A2AAR-StaR2-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 (A) | Adenosine receptor A2a,Soluble cytochrome b562 | polymer | 447 | 49670.9 | 1 | UniProt (P29274) UniProt (P0ABE7) Pfam (PF00001) | Homo sapiens (human) | Cytochrome b-562 |
| 2 | B, JA, KA, LA (A) | DI(HYDROXYETHYL)ETHER | non-polymer | 106.1 | 4 | Chemie (PEG) | |||
| 3 | C (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) | |||
| 4 | D (A) | SODIUM ION | non-polymer | 23.0 | 1 | Chemie (NA) | |||
| 5 | E, G, MA, NA, OA... (A) | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate | non-polymer | 356.5 | 7 | Chemie (OLC) | |||
| 6 | AA, BA, CA, DA, EA... (A) | OLEIC ACID | non-polymer | 282.5 | 23 | Chemie (OLA) | |||
| 7 | J, K, L (A) | CHOLESTEROL | non-polymer | 386.7 | 3 | Chemie (CLR) | |||
| 8 | IA (A) | TRIFLUOROETHANOL | non-polymer | 100.0 | 1 | Chemie (ETF) | |||
| 9 | PA (A) | water | water | 18.0 | 177 | Chemie (HOH) |
Sequence modifications
A: 2 - 208 (UniProt: P29274)
A: 1001 - 1105 (UniProt: P0ABE7)
A: 219 - 316 (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 |
| PDB | External Database | Details |
|---|---|---|
| Trp 1007 | Met 29 | engineered mutation |
| Ile 1102 | His 124 | engineered mutation |
| Leu 1106 | - | engineered mutation |
| PDB | External Database | Details |
|---|---|---|
| Ala 235 | Leu 235 | engineered mutation |
| Ala 239 | Val 239 | engineered mutation |
| Ala 277 | Ser 277 | 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 |
Sequence viewer
Contents of the asymmetric unit
| Polymers | Number of chains | 1 |
| Total formula weight | 49670.9 | |
| Non-Polymers* | Number of molecules | 40 |
| Total formula weight | 11099.3 | |
| All* | Total formula weight | 60770.2 |
