MolNFT v1 · #176939 · protein
Crystal structure of the estrogen-related receptor alpha (erralpha) ligand-binding domain (lbd) in complex with an agonist DS45500853 and a pgc-1ALPHA peptide
7E2E · Steroid hormone receptor ERR1: “Crystal structure of the estrogen-related receptor alpha (erralpha) ligand-binding domain (lbd) in complex…”. X-ray diffraction, 2 ligands (HVO, IOD), 7 pockets (best druggability 0.76). MolNFT v1…
- PDB
- 7E2E
- Type
- protein
- Length
- 456 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Steroid hormone receptor ERR1; Peroxisome proliferator-activated receptor gamma…
- UniProt
- P11474, Q9UBK2
- Ligands
- HVO, IOD
- Pockets
- 7 · best druggability 0.76
Structure
x-ray diffraction · 2 distinct chains · 64% helix, 3% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Steroid hormone receptor ERR1 | protein | 216 | 63% helix, 3% strand | P11474 |
| P, Q | Peroxisome proliferator-activated receptor gamma coactivator 1-alpha | protein | 12 | 67% helix, 0% strand | Q9UBK2 |
Ligands and binding sites
- HVO · 1-[4-(3-tert-butyl-4-oxidanyl-phenoxy)phenyl]ethanone · ligand · 2 copies · chains A, B
- IOD · Iodide ion · ion · chains A, P
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 7 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 916 | 0.76 | 0.79 | 61 | empty |
| 2 | 256 | 0.74 | 0.87 | 30 | HVO |
| 3 | 259 | 0.73 | 0.86 | 30 | HVO |
| 4 | 149 | 0.64 | 0.86 | 24 | empty |
| 5 | 116 | 0.60 | 0.86 | 20 | empty |
Interfaces
3 interfaces between chains.
- A–B · 1425 Ų buried · 30 hydrogen bonds · protein-protein
- B–Q · 541 Ų buried · 8 hydrogen bonds · protein-protein
- A–P · 541 Ų buried · 8 hydrogen bonds · protein-protein
Compared structures
- 7E2E · Crystal structure of the Estrogen-Related Receptor alpha (ERRalpha) ligand-binding domain… · the same entry in another collection · chain A against A, TM-score 1.00
- P11474 · AlphaFold monomer V2.0 prediction for steroid hormone receptor ERR1 (P11474) · a predicted model of the same protein · chain B against A, TM-score 0.91
- Q9UBK2 · AlphaFold monomer V2.0 prediction for peroxisome proliferator- activated receptor gamma… · a predicted model of the same protein · chain P against A, TM-score 0.56
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 P11474
- Every structure of UniProt Q9UBK2
- Elsewhere: RCSB PDB 7E2E · PDBe 7E2E · UniProt P11474 · UniProt Q9UBK2
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