MolNFT v1 · #155038 · protein
Crystal structures of the ALPHA2A adrenergic receptor in complex with an antagonist rsc.
6KUX: “Crystal structures of the ALPHA2A adrenergic receptor in complex with an antagonist rsc.”. X-ray diffraction, 2 ligands (E3F, OLA), 3 pockets (best druggability 0.74). MolNFT v1 #155038 on GenesisL1: 3D structure, binding sites and…
- PDB
- 6KUX
- Type
- protein
- Length
- 375 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- ALPHA2A adrenergic receptor
- Ligands
- E3F, OLA
- Pockets
- 3 · best druggability 0.74
Structure
x-ray diffraction · 1 distinct chain · 79% helix, 0% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | ALPHA2A adrenergic receptor | protein | 375 | 79% helix, 0% strand | — |
Ligands and binding sites
- E3F · (8~{a}~{R},12~{a}~{S},13~{a}~{S})-12-ethylsulfonyl-3-methoxy-5,6,8,8~{a},9,10,11,12~{a},13,13~{a}-decahydroisoquinolino[2,1-g][1,6]naphthyridine · ligand · chains A
- OLA · Oleic acid · ligand · chains A
- PEG · Di(hydroxyethyl)ether · additive · 5 copies · chains A
- FLC · Citrate anion · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 557 | 0.74 | 0.81 | 69 | E3F |
| 2 | 367 | 0.63 | 0.78 | 45 | PEG |
| 3 | 80 | 0.39 | 0.77 | 16 | empty |
Modifications
Observed in the structure: 1 disulfide (disulfide).
Compared structures
- 6KUX · Crystal structures of the alpha2A adrenergic receptor in complex with an antagonist RSC. · the same entry in another collection · chain A against A, TM-score 1.00
Analyse
- Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
- Elsewhere: RCSB PDB 6KUX · PDBe 6KUX
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