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Crystal structure of the ALPHA2A adrenergic receptor in complex with a partial agonist

Analyse Crystal structure of the ALPHA2A adrenergic receptor in complex with a partial… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 6KUY
Type: protein
Length: 370 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: ALPHA2A adrenergic receptor
Ligands: E39
Pockets: 5 · best druggability 0.76

Structure

x-ray diffraction · 1 distinct chain · 78% helix, 0% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	ALPHA2A adrenergic receptor	protein	370	78% helix, 0% strand	—

Ligands and binding sites

E39 · (2~{S})-4-fluoranyl-2-(1~{H}-imidazol-5-yl)-1-propan-2-yl-2,3-dihydroindole · ligand · chains A
PEG · Di(hydroxyethyl)ether · additive · 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, 3 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	419	0.76	0.85	49	E39
2	531	0.66	0.77	56	empty
3	194	0.60	0.82	27	empty
4	51	0.37	0.80	12	empty
5	71	0.34	0.75	15	empty

Modifications

Observed in the structure: 1 disulfide (disulfide).

Compared structures

6KUY · Crystal structure of the alpha2A adrenergic receptor in complex with a partial agonist · 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 6KUY · PDBe 6KUY

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