9H37
Crystal structure of stabilized A2A adenosine receptor A2AR-StaR2-bRIL in complex with compound 9, a novel nanomolar A2A receptor antagonist from modern hit-finding with structure-guided de novo design
This is a non-PDB format compatible entry.
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 | 433 | 47996.7 | 1 | UniProt (P29274) UniProt (P0ABE7) Pfam (PF00001) | Homo sapiens (human) | Cytochrome b-562 |
| 2 | B (A) | SODIUM ION | non-polymer | 23.0 | 1 | Chemie (NA) | |||
| 3 | C, D, E (A) | CHOLESTEROL | non-polymer | 386.7 | 3 | Chemie (CLR) | |||
| 4 | F, G, H, I, J... (A) | OLEIC ACID | non-polymer | 282.5 | 21 | Chemie (OLA) | |||
| 5 | AA (A) | 2-(furan-2-yl)-7-pyridin-4-yl-pyrrolo[2,3-d]pyrimidin-4-amine | non-polymer | 277.3 | 1 | Chemie (A1IR0) | |||
| 6 | BA (A) | water | water | 18.0 | 129 | Chemie (HOH) |
Sequence modifications
A: 2 - 208 (UniProt: P29274)
A: 1001 - 1105 (UniProt: P0ABE7)
A: 219 - 317 (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 |
| PDB | External Database | Details |
|---|---|---|
| Trp 1007 | Met 29 | conflict |
| Ile 1102 | His 124 | conflict |
| Leu 1106 | - | linker |
| 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 |
Sequence viewer
Contents of the asymmetric unit
| Polymers | Number of chains | 1 |
| Total formula weight | 47996.7 | |
| Non-Polymers* | Number of molecules | 26 |
| Total formula weight | 7391.9 | |
| All* | Total formula weight | 55388.7 |
