MolNFT v1 · #96671 · protein

Structure of active beta-ARRESTIN1 bound to a G protein-coupled receptor phosphopeptide

4JQI · Beta-arrestin-1: “Structure of active beta-ARRESTIN1 bound to a G protein-coupled receptor phosphopeptide”. X-ray diffraction, 2 ligands (PRO, CL), 11 pockets (best druggability 0.76). MolNFT v1 #96671 on GenesisL1: 3D structure…

PDB: 4JQI
Type: protein
Length: 763 residues
Chains: 4
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Beta-arrestin-1; FAB30 heavy chain; FAB30 light chain; Vasopressin V2 receptor…
UniProt: P29066, P30518
Ligands: PRO, CL
Pockets: 11 · best druggability 0.76

Structure

x-ray diffraction · 4 distinct chains · 4% helix, 48% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Beta-arrestin-1	protein	353	4% helix, 47% strand	P29066
H	FAB30 heavy chain	protein	204	3% helix, 53% strand	—
L	FAB30 light chain	protein	185	5% helix, 46% strand	—
V	Vasopressin V2 receptor phosphopeptide	protein	21	0% helix, 33% strand	P30518

Ligands and binding sites

PRO · Proline · ligand · chains H, L
CL · Chloride ion · ion · 2 copies · chains A, H
EDO · 1,2-ethanediol · additive · 6 copies · chains A, H, L

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

Pockets

11 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	1161	0.76	0.78	85	EDO, PRO
2	148	0.59	0.84	30	empty
3	319	0.57	0.76	43	empty
4	393	0.56	0.74	56	empty
5	102	0.52	0.83	27	empty

Interfaces

5 interfaces between chains.

H–L · 1564 Å² buried · 12 hydrogen bonds · protein-protein
A–V · 1335 Å² buried · 49 hydrogen bonds · protein-protein
A–H · 624 Å² buried · 5 hydrogen bonds · protein-protein
A–L · 136 Å² buried · 3 hydrogen bonds · protein-protein
L–V · 102 Å² buried · 4 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 8 modified, 3 disulfide (phosphorylation, disulfide).

Compared structures

4JQI · Structure of active beta-arrestin1 bound to a G protein-coupled receptor phosphopeptide · the same entry in another collection · chain V against V, TM-score 1.00
P29066 · AlphaFold monomer V2.0 prediction for beta-arrestin-1 (P29066) · a predicted model of the same protein · chain A against A, TM-score 0.87
P30518 · AlphaFold monomer V2.0 prediction for vasopressin V2 receptor (P30518) · a predicted model of the same protein · chain V against A, TM-score 0.19

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 P29066
Every structure of UniProt P30518
Elsewhere: RCSB PDB 4JQI · PDBe 4JQI · UniProt P29066 · UniProt P30518

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