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Crystal structure of 20E bound ECR/USP

Analyse Crystal structure of 20E bound ECR/USP in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 2R40
Type: protein
Length: 471 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Ecdysone receptor; Ultraspiracle
UniProt: O18473, Q7SIF6
Ligands: 20E, EPH, SO4
Pockets: 8 · best druggability 0.84

Structure

x-ray diffraction · 2 distinct chains · 66% helix, 4% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
D	Ecdysone receptor	protein	233	70% helix, 3% strand	O18473
A	Ultraspiracle	protein	238	62% helix, 5% strand	Q7SIF6

Ligands and binding sites

20E · (2beta,3beta,5beta,22R)-2,3,14,20,22,25-hexahydroxycholest-7-en-6-one · ligand · chains D
EPH · L-alpha-phosphatidyl-beta-oleoyl-gamma-palmitoyl-phosphatidylethanolamine · ligand · chains A
SO4 · Sulfate ion · ion · chains D
FLC · Citrate anion · additive · chains D
GOL · Glycerol · additive · chains D

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

Pockets

8 pockets found on a 1 Å grid, 7 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	248	0.84	0.95	31	20E
2	477	0.82	0.89	36	EPH
3	459	0.67	0.79	32	empty
4	264	0.63	0.81	39	empty
5	294	0.58	0.78	23	empty

Interfaces

1 interface between chains.

D–A · 1271 Å² buried · 10 hydrogen bonds · protein-protein

Compared structures

2R40 · Crystal structure of 20E bound EcR/USP · the same entry in another collection · chain D against D, TM-score 1.00
O18473 · AlphaFold monomer V2.0 prediction for ecdysone receptor (O18473) · a predicted model of the same protein · chain D against A, TM-score 0.99

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 O18473
Every structure of UniProt Q7SIF6
Elsewhere: RCSB PDB 2R40 · PDBe 2R40 · UniProt O18473 · UniProt Q7SIF6

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