MolNFT v1 · #155037 · protein
Crystal structure of human ALPHA2C adrenergic G protein-coupled receptor.
6KUW · Alpha-2C adrenergic receptor: “Crystal structure of human ALPHA2C adrenergic G protein-coupled receptor.”. X-ray diffraction, 3 ligands (E33, CLR, OLA), 14 pockets (best druggability 0.78). MolNFT v1 #155037 on GenesisL1: 3D…
- PDB
- 6KUW
- Type
- protein
- Length
- 946 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Alpha-2C adrenergic receptor
- Ligands
- E33, CLR, OLA
- Pockets
- 14 · best druggability 0.78
Structure
x-ray diffraction · 2 distinct chains · 67% helix, 6% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Alpha-2C adrenergic receptor | protein | 474 | 68% helix, 6% strand | — |
| B | Alpha-2C adrenergic receptor | protein | 472 | 66% helix, 6% strand | — |
Ligands and binding sites
- E33 · (8~{a}~{R},12~{a}~{S},13~{a}~{R})-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 · 2 copies · chains A, B
- CLR · Cholesterol · ligand · 2 copies · chains A, B
- OLA · Oleic acid · ligand · 2 copies · chains A, B
- OLC · (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate · additive · 7 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
14 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 889 | 0.78 | 0.80 | 63 | CLR, OLC, OLA |
| 2 | 509 | 0.71 | 0.80 | 49 | empty |
| 3 | 395 | 0.70 | 0.81 | 44 | E33 |
| 4 | 414 | 0.69 | 0.81 | 36 | E33 |
| 5 | 272 | 0.63 | 0.81 | 40 | empty |
Interfaces
1 interface between chains.
- A–B · 955 Ų buried · 10 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 4 disulfide (disulfide).
Compared structures
- 6KUW · Crystal structure of human alpha2C adrenergic G protein-coupled receptor. · 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 6KUW · PDBe 6KUW
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