MolNFT v1 · #160704 · protein
Xfel BETA2 ar structure by ligand exchange from timolol to carvedilol.
6PS3 · Fusion protein of beta-2 adrenergic receptor and T4 lysozyme: “Xfel BETA2 ar structure by ligand exchange from timolol to carvedilol.”. X-ray diffraction, 4 ligands (OLA, CVD, CLR), 6 pockets (best druggability 0.78). MolNFT v1…
- PDB
- 6PS3
- Type
- protein
- Length
- 442 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Fusion protein of beta-2 adrenergic receptor and T4 lysozyme
- UniProt
- P07550, D9IEF7
- Ligands
- OLA, CVD, CLR, SO4
- Pockets
- 6 · best druggability 0.78
Structure
x-ray diffraction · 1 distinct chain · 75% helix, 3% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Fusion protein of beta-2 adrenergic receptor and T4 lysozyme | protein | 442 | 75% helix, 3% strand | P07550, D9IEF7 |
Ligands and binding sites
- OLA · Oleic acid · ligand · 4 copies · chains A
- CVD · (2S)-1-(8H-carbazol-4-yloxy)-3-[2-(2-methoxyphenoxy) ethylamino]propan-2-ol · ligand · chains A
- CLR · Cholesterol · ligand · chains A
- SO4 · Sulfate ion · ion · 4 copies · chains A
- OLC · (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate · additive · 6 copies · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 501 | 0.78 | 0.85 | 50 | CVD |
| 2 | 247 | 0.58 | 0.79 | 30 | SO4 |
| 3 | 122 | 0.39 | 0.74 | 16 | empty |
| 4 | 63 | 0.32 | 0.75 | 18 | OLC |
| 5 | 65 | 0.30 | 0.74 | 13 | empty |
Modifications
Observed in the structure: 2 disulfide (disulfide).
Compared structures
- 6PS3 · XFEL beta2 AR structure by ligand exchange from Timolol to Carvedilol. · the same entry in another collection · chain A against A, TM-score 1.00
- P07550 · AlphaFold monomer V2.0 prediction for beta-2 adrenergic receptor (P07550) · a predicted model of the same protein · chain A against A, TM-score 0.66
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 P07550
- Every structure of UniProt D9IEF7
- Elsewhere: RCSB PDB 6PS3 · PDBe 6PS3 · UniProt P07550 · UniProt D9IEF7
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