MolNFT v1 · #118660 · protein
Ligand occupancy in crystal structure of BETA1-adrenergic receptor previously submitted by huang et al
5F8U · Beta-1 adrenergic receptor: “Ligand occupancy in crystal structure of BETA1-adrenergic receptor previously submitted by huang et al”. X-ray diffraction, 1 ligand (P32), 9 pockets (best druggability 0.76). MolNFT v1 #118660 on…
- PDB
- 5F8U
- Type
- protein
- Length
- 552 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Beta-1 adrenergic receptor
- UniProt
- P07700
- Ligands
- P32
- Pockets
- 9 · best druggability 0.76
Structure
x-ray diffraction · 1 distinct chain · 85% helix, 0% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| B, A | Beta-1 adrenergic receptor | protein | 276 | 85% helix, 0% strand | P07700 |
Ligands and binding sites
- P32 · 4-{[(2S)-3-(tert-butylamino)-2-hydroxypropyl]oxy}-3H-indole-2-carbonitrile · ligand · 2 copies · chains B, A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
9 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 459 | 0.76 | 0.85 | 44 | P32 |
| 2 | 454 | 0.76 | 0.85 | 46 | P32 |
| 3 | 1169 | 0.71 | 0.74 | 77 | empty |
| 4 | 272 | 0.58 | 0.78 | 28 | empty |
| 5 | 230 | 0.57 | 0.78 | 24 | empty |
Interfaces
1 interface between chains.
- B–A · 309 Ų buried · 6 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 4 disulfide (disulfide).
Compared structures
- 5F8U · Ligand occupancy in crystal structure of beta1-adrenergic receptor previously submitted… · the same entry in another collection · chain B against B, TM-score 1.00
- P07700 · AlphaFold monomer V2.0 prediction for beta-1 adrenergic receptor (P07700) · a predicted model of the same protein · chain A against A, TM-score 0.98
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 P07700
- Elsewhere: RCSB PDB 5F8U · PDBe 5F8U · UniProt P07700
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