Research workbench

Crystal structure of human adenosine A2A receptor with an allosteric inverse-agonist antibody at 3.1 a resolution

Analyse Crystal structure of human adenosine A2A receptor with an allosteric… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 3VGA
Type: protein
Length: 728 residues
Chains: 3
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Adenosine receptor A2A; Antibody Fab fragment light chain; Antibody Fab fragment heavy…
UniProt: P29274
Ligands: ZMA
Pockets: 8 · best druggability 0.73

Structure

x-ray diffraction · 3 distinct chains · 36% helix, 33% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Adenosine receptor A2A	protein	296	79% helix, 1% strand	P29274
B	Antibody Fab fragment light chain	protein	212	5% helix, 54% strand	—
C	Antibody Fab fragment heavy chain	protein	220	7% helix, 55% strand	—

Ligands and binding sites

ZMA · 4-{2-[(7-amino-2-furan-2-yl[1,2,4]triazolo[1,5-A][1,3, 5]triazin-5-yl)amino]ethyl}phenol · ligand · chains A

Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.

Pockets

8 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	277	0.73	0.86	33	ZMA
2	486	0.71	0.81	60	empty
3	71	0.55	0.88	24	empty
4	177	0.52	0.78	30	empty
5	189	0.46	0.75	46	empty

Interfaces

3 interfaces between chains.

B–C · 1835 Å² buried · 18 hydrogen bonds · protein-protein
A–C · 842 Å² buried · 6 hydrogen bonds · protein-protein
A–B · 599 Å² buried · 11 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 8 disulfide (disulfide).

Compared structures

3VGA · Crystal structure of human adenosine A2A receptor with an allosteric inverse-agonist… · the same entry in another collection · chain A against A, TM-score 1.00
P29274 · AlphaFold monomer V2.0 prediction for adenosine receptor A2A (P29274) · a predicted model of the same protein · chain A against A, TM-score 0.98

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 P29274
Elsewhere: RCSB PDB 3VGA · PDBe 3VGA · UniProt P29274

GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.