MolNFT v1 · #129492 · protein
Structure of the A2A-STAR2-BRIL562-compound 4E complex at 2.1A obtained from in meso soaking experiments (1 hour soak).
5OM1 · Adenosine receptor A2A,SOLUBLE cytochrome B562,ADENOSINE…: “Structure of the A2A-STAR2-BRIL562-compound 4E complex at 2.1A obtained from in meso soaking experiments (1…”. X-ray diffraction, 5 ligands (OLA, CLR, T4E), 5 pockets (best…
- PDB
- 5OM1
- Type
- protein
- Length
- 388 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Adenosine receptor A2A,SOLUBLE cytochrome B562,ADENOSINE receptor A2A
- UniProt
- P29274, P0ABE7
- Ligands
- OLA, CLR, T4E, NA, CL
- Pockets
- 5 · best druggability 0.75
Structure
x-ray diffraction · 1 distinct chain · 85% helix, 2% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Adenosine receptor A2A,SOLUBLE cytochrome B562,ADENOSINE receptor A2A | protein | 388 | 85% helix, 2% strand | P29274, P0ABE7 |
Ligands and binding sites
- OLA · Oleic acid · ligand · 14 copies · chains A
- CLR · Cholesterol · ligand · 4 copies · chains A
- T4E · 4-(3-amino-5-phenyl-1,2,4-triazin-6-yl)-2-chlorophenol · ligand · chains A
- NA · Sodium ion · metal · chains A
- CL · Chloride ion · ion · chains A
- OLC · (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate · additive · 12 copies · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 260 | 0.75 | 0.88 | 33 | T4E |
| 2 | 232 | 0.59 | 0.79 | 29 | empty |
| 3 | 208 | 0.57 | 0.80 | 32 | empty |
| 4 | 53 | 0.36 | 0.78 | 12 | OLA |
| 5 | 53 | 0.28 | 0.74 | 10 | OLA |
Modifications
Observed in the structure: 4 disulfide (disulfide).
Compared structures
- P29274 · AlphaFold monomer V2.0 prediction for adenosine receptor A2A (P29274) · a predicted model of the same protein · chain A against A, TM-score 0.78
- P0ABE7 · AlphaFold monomer V2.0 prediction for soluble cytochrome B562 (P0ABE7) · a predicted model of the same protein · chain A against A, TM-score 0.25
Analyse
- Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
- Every structure of UniProt P29274
- Every structure of UniProt P0ABE7
- Elsewhere: RCSB PDB 5OM1 · PDBe 5OM1 · UniProt P29274 · UniProt P0ABE7
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