MolNFT v1 · #157398 · protein
Crystal structure of human BETA2 adrenergic receptor bound to salmeterol and NB71
6MXT · Endolysin, beta-2 adrenergic receptor chimera: “Crystal structure of human BETA2 adrenergic receptor bound to salmeterol and NB71”. X-ray diffraction, 5 ligands (K5Y, HTO, OLA), 6 pockets (best druggability 0.78). MolNFT v1 #157398…
- PDB
- 6MXT
- Type
- protein
- Length
- 571 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Endolysin, beta-2 adrenergic receptor chimera; Nanobody NB71
- EC
- 3.2.1.17
- UniProt
- D9IEF7, P07550
- Ligands
- K5Y, HTO, OLA, NI, MG
- Pockets
- 6 · best druggability 0.78
Structure
x-ray diffraction · 2 distinct chains · 58% helix, 13% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Endolysin, beta-2 adrenergic receptor chimera (EC 3.2.1.17) | protein | 449 | 73% helix, 4% strand | D9IEF7, P07550 |
| N | Nanobody NB71 | protein | 122 | 5% helix, 49% strand | — |
Ligands and binding sites
- K5Y · salmeterol · ligand · chains A
- HTO · Heptane-1,2,3-triol · ligand · chains A
- OLA · Oleic acid · ligand · chains A
- NI · Nickel (II) ion · metal · 3 copies · chains A, N
- MG · Magnesium ion · metal · chains A
- OLC · (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate · additive · chains A
- P33 · 3,6,9,12,15,18-hexaoxaicosane-1,20-diol · additive · 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, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1085 | 0.78 | 0.80 | 77 | K5Y |
| 2 | 165 | 0.64 | 0.85 | 31 | empty |
| 3 | 98 | 0.57 | 0.86 | 29 | empty |
| 4 | 282 | 0.56 | 0.77 | 35 | HTO |
| 5 | 67 | 0.31 | 0.74 | 16 | empty |
Interfaces
1 interface between chains.
- A–N · 1503 Ų buried · 14 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 3 disulfide, 2 modified (disulfide, alkylation).
Compared structures
- 6MXT · Crystal structure of human beta2 adrenergic receptor bound to salmeterol and Nb71 · 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 0.63
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 D9IEF7
- Every structure of UniProt P07550
- Elsewhere: RCSB PDB 6MXT · PDBe 6MXT · UniProt D9IEF7 · UniProt P07550
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