Research workbench
Xfel BETA2 ar structure by ligand exchange from timolol to ici-118551.
Analyse Xfel BETA2 ar structure by ligand exchange from timolol to ici-118551. in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 6PS4
- 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, JRZ, CLR, SO4
- Pockets
- 4 · 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
- JRZ · (2S,3S)-1-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-3-[(1-methylethyl)amino]butan-2-ol · ligand · chains A
- CLR · Cholesterol · ligand · chains A
- SO4 · Sulfate ion · ion · 3 copies · chains A
- OLC · (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate · additive · 10 copies · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 458 | 0.78 | 0.86 | 53 | JRZ |
| 2 | 273 | 0.61 | 0.79 | 30 | SO4 |
| 3 | 207 | 0.49 | 0.75 | 30 | empty |
| 4 | 107 | 0.39 | 0.75 | 16 | empty |
Modifications
Observed in the structure: 2 disulfide (disulfide).
Compared structures
- 6PS4 · XFEL beta2 AR structure by ligand exchange from Timolol to ICI-118551. · 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 6PS4 · PDBe 6PS4 · UniProt P07550 · UniProt D9IEF7
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