MolNFT v1 · #13144 · protein
Human estrogen receptor alpha ligand-binding domain in complex with (R,R)-5,11-cis-diethyl-5,6,11,12-tetrahydrochrysene-2,8-diol and a glucocorticoid receptor interacting protein 1 nr box II peptide
1L2I: “Human estrogen receptor alpha ligand-binding domain in complex with…”. X-ray diffraction, 2 ligands (ETC, CL), 6 pockets (best druggability 0.85). MolNFT v1 #13144 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 1L2I
- Type
- protein
- Length
- 486 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Estrogen receptor; Glucocorticoid receptor-interacting protein 1
- UniProt
- P03372, Q61026
- Ligands
- ETC, CL
- Pockets
- 6 · best druggability 0.85
Structure
x-ray diffraction · 4 distinct chains · 70% helix, 4% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Estrogen receptor | protein | 234 | 71% helix, 4% strand | P03372 |
| B | Estrogen receptor | protein | 232 | 69% helix, 4% strand | P03372 |
| C | Glucocorticoid receptor-interacting protein 1 | protein | 10 | 70% helix, 0% strand | Q61026 |
| D | Glucocorticoid receptor-interacting protein 1 | protein | 10 | 60% helix, 0% strand | Q61026 |
Ligands and binding sites
- ETC · (R,R)-5,11-cis-diethyl-5,6,11,12-tetrahydrochrysene-2,8-diol · ligand · 2 copies · chains A, B
- CL · Chloride ion · ion · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 205 | 0.85 | 0.97 | 23 | ETC |
| 2 | 209 | 0.84 | 0.97 | 21 | ETC |
| 3 | 105 | 0.64 | 0.89 | 20 | empty |
| 4 | 93 | 0.63 | 0.89 | 16 | empty |
| 5 | 193 | 0.58 | 0.81 | 30 | empty |
Interfaces
3 interfaces between chains.
- A–B · 1526 Ų buried · 23 hydrogen bonds · protein-protein
- A–C · 506 Ų buried · 3 hydrogen bonds · protein-protein
- B–D · 466 Ų buried · 4 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 modified (nonstandard).
Compared structures
- 1L2I · Human Estrogen Receptor alpha Ligand-binding Domain in Complex with… · the same entry in another collection · chain D against D, TM-score 1.00
- P03372 · AlphaFold monomer V2.0 prediction for estrogen receptor (P03372) · a predicted model of the same protein · chain B against A, TM-score 0.99
- Q61026 · AlphaFold monomer V2.0 prediction for nuclear receptor coactivator 2 (Q61026) · a predicted model of the same protein · chain C against A, TM-score 0.85
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 P03372
- Every structure of UniProt Q61026
- Elsewhere: RCSB PDB 1L2I · PDBe 1L2I · UniProt P03372 · UniProt Q61026
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