MolNFT v1 · #119732 · protein

Structure of the adenosine A2A receptor bound to an engineered G protein

5G53 · Adenosine receptor A2A: “Structure of the adenosine A2A receptor bound to an engineered G protein”. X-ray diffraction, 3 ligands (NEC, SOG, GDP), 9 pockets (best druggability 0.77). MolNFT v1 #119732 on GenesisL1: 3D structure…

PDB: 5G53
Type: protein
Length: 948 residues
Chains: 4
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Adenosine receptor A2A; Engineered domain of human G alpha S long isoform
UniProt: P29274, P63092, Q5JWF2
Ligands: NEC, SOG, GDP
Pockets: 9 · best druggability 0.77

Structure

x-ray diffraction · 4 distinct chains · 66% helix, 9% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Adenosine receptor A2A	protein	283	82% helix, 1% strand	P29274
B	Adenosine receptor A2A	protein	284	80% helix, 1% strand	P29274
C	Engineered domain of human G alpha S long isoform	protein	196	44% helix, 20% strand	P63092, Q5JWF2
D	Engineered domain of human G alpha S long isoform	protein	185	44% helix, 21% strand	P63092, Q5JWF2

Ligands and binding sites

NEC · N-ethyl-5'-carboxamido adenosine · ligand · 2 copies · chains A, B
SOG · octyl 1-thio-beta-D-glucopyranoside · ligand · 2 copies · chains A
GDP · Guanosine-5'-diphosphate · ligand · chains C

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

Pockets

9 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	287	0.77	0.89	48	NEC
2	231	0.77	0.90	30	NEC
3	373	0.69	0.81	38	empty
4	198	0.52	0.77	32	empty
5	133	0.49	0.79	25	empty

Interfaces

3 interfaces between chains.

A–C · 1069 Å² buried · 10 hydrogen bonds · protein-protein
B–D · 899 Å² buried · 5 hydrogen bonds · protein-protein
A–B · 446 Å² buried · 2 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 8 disulfide (disulfide).

Compared structures

5G53 · Structure of the adenosine A2A receptor bound to an engineered G protein · 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 B against A, TM-score 0.93
Q5JWF2 · AlphaFold monomer V2.0 prediction for guanine nucleotide-binding protein G(S) subunit… · a predicted model of the same protein · chain D against A, TM-score 0.93
P63092 · AlphaFold monomer V2.0 prediction for guanine nucleotide-binding protein G(S) subunit… · a predicted model of the same protein · chain D against A, TM-score 0.92

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
Every structure of UniProt P63092
Every structure of UniProt Q5JWF2
Elsewhere: RCSB PDB 5G53 · PDBe 5G53 · UniProt P29274 · UniProt P63092 · UniProt Q5JWF2

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