MolNFT v1 · #113208 · protein
Thermostabilised BETA1-adrenoceptor with rationally designed inverse agonist 7-methylcyanopindolol bound
5A8E · BETA1 adrenergic receptor: “Thermostabilised BETA1-adrenoceptor with rationally designed inverse agonist 7-methylcyanopindolol bound”. X-ray diffraction, 3 ligands (XTK, MHA, NA), 5 pockets (best druggability 0.78). MolNFT v1…
- PDB
- 5A8E
- Type
- protein
- Length
- 285 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- BETA1 adrenergic receptor
- UniProt
- P07700
- Ligands
- XTK, MHA, NA
- Pockets
- 5 · best druggability 0.78
Structure
x-ray diffraction · 1 distinct chain · 84% helix, 0% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | BETA1 adrenergic receptor | protein | 285 | 84% helix, 0% strand | P07700 |
Ligands and binding sites
- XTK · 4-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]-7-methyl-1H-indole-2-carbonitrile · ligand · chains A
- MHA · (carbamoylmethyl-carboxymethyl-amino)-acetic acid · ligand · chains A
- NA · Sodium ion · metal · 2 copies · chains A
- OLC · (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate · additive · 5 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, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 357 | 0.78 | 0.88 | 40 | XTK |
| 2 | 277 | 0.59 | 0.78 | 28 | OLC |
| 3 | 51 | 0.53 | 0.89 | 16 | NA |
| 4 | 165 | 0.52 | 0.78 | 22 | OLC |
| 5 | 75 | 0.32 | 0.74 | 13 | empty |
Modifications
Observed in the structure: 2 disulfide (disulfide).
Compared structures
- 5A8E · thermostabilised beta1-adrenoceptor with rationally designed inverse agonist… · the same entry in another collection · chain A against A, 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 5A8E · PDBe 5A8E · UniProt P07700
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