MolNFT v1 · #73312 · protein
Crystal structure of the human BETA2 adrenergic receptor in complex with a novel inverse agonist
3NY9 · Beta-2 adrenergic receptor, lysozyme: “Crystal structure of the human BETA2 adrenergic receptor in complex with a novel inverse agonist”. X-ray diffraction, 2 ligands (CLR, JSZ), 4 pockets (best druggability 0.79). MolNFT v1 #73312…
- PDB
- 3NY9
- Type
- protein
- Length
- 439 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Beta-2 adrenergic receptor, lysozyme
- UniProt
- P07550, P00720
- Ligands
- CLR, JSZ
- Pockets
- 4 · best druggability 0.79
Structure
x-ray diffraction · 1 distinct chain · 75% helix, 3% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Beta-2 adrenergic receptor, lysozyme | protein | 439 | 75% helix, 3% strand | P07550, P00720 |
Ligands and binding sites
- CLR · Cholesterol · ligand · 2 copies · chains A
- JSZ · ethyl 4-({(2S)-2-hydroxy-3-[(1-methylethyl)amino]propyl}oxy)-3-methyl-1-benzofuran-2-carboxylate · ligand · chains A
- OLC · (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate · additive · 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 | 456 | 0.79 | 0.87 | 53 | JSZ |
| 2 | 256 | 0.64 | 0.82 | 24 | empty |
| 3 | 201 | 0.50 | 0.76 | 27 | empty |
| 4 | 166 | 0.47 | 0.76 | 18 | empty |
Modifications
Observed in the structure: 2 disulfide (disulfide).
Compared structures
- 3NY9 · Crystal structure of the human beta2 adrenergic receptor in complex with a novel inverse… · 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 P00720
- Elsewhere: RCSB PDB 3NY9 · PDBe 3NY9 · UniProt P07550 · UniProt P00720
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