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X-ray crystal structure of the ancestral glucocorticoid receptor 2 ligand binding domain in complex with triamcinolone acetonide and shp coregulator fragment

Analyse X-ray crystal structure of the ancestral glucocorticoid receptor 2 ligand… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 5UFS
Type: protein
Length: 518 residues
Chains: 4
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Ancestral glucocorticoid RECEPTOR2; Shp nr box 1 peptide
Ligands: 1TA
Pockets: 8 · best druggability 0.86

Structure

x-ray diffraction · 2 distinct chains · 67% helix, 5% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B	Ancestral glucocorticoid RECEPTOR2	protein	248	67% helix, 5% strand	—
C, D	Shp nr box 1 peptide	protein	11	73% helix, 0% strand	—

Ligands and binding sites

1TA · Triamcinolone acetonide · ligand · 2 copies · chains A, B

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	246	0.86	0.97	26	1TA
2	249	0.85	0.97	26	1TA
3	130	0.59	0.84	22	empty
4	129	0.58	0.84	22	empty
5	244	0.58	0.79	41	empty

Interfaces

5 interfaces between chains.

B–C · 584 Å² buried · 4 hydrogen bonds · protein-protein
A–D · 582 Å² buried · 4 hydrogen bonds · protein-protein
A–B · 563 Å² buried · 2 hydrogen bonds · protein-protein
B–D · 53 Å² buried · 0 hydrogen bonds · protein-protein
A–C · 50 Å² buried · 0 hydrogen bonds · protein-protein

Compared structures

5UFS · X-Ray Crystal Structure of the Ancestral Glucocorticoid Receptor 2 ligand binding domain… · 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 5UFS · PDBe 5UFS

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