MolNFT v1 · #36595 · protein
Human estrogen receptor alpha ligand-binding domain in complex with obcp-2M and a glucocorticoid receptor interacting protein 1 nr box II peptide
2FAI: “Human estrogen receptor alpha ligand-binding domain in complex with obcp-2M and a glucocorticoid receptor…”. X-ray diffraction, 1 ligand (459), 7 pockets (best druggability 0.84). MolNFT v1 #36595 on GenesisL1: 3D structure, binding…
- PDB
- 2FAI
- Type
- protein
- Length
- 501 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Estrogen receptor; Nuclear receptor coactivator 2
- UniProt
- P03372, Q15596
- Ligands
- 459
- Pockets
- 7 · best druggability 0.84
Structure
x-ray diffraction · 3 distinct chains · 68% helix, 4% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Estrogen receptor | protein | 236 | 69% helix, 3% strand | P03372 |
| B | Estrogen receptor | protein | 245 | 67% helix, 4% strand | P03372 |
| C, D | Nuclear receptor coactivator 2 | protein | 10 | 70% helix, 0% strand | Q15596 |
Ligands and binding sites
- 459 · 4-[(1S,2S,5S,9R)-5-(hydroxymethyl)-8,9-dimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 178 | 0.84 | 0.98 | 22 | 459 |
| 2 | 185 | 0.82 | 0.96 | 22 | 459 |
| 3 | 106 | 0.65 | 0.89 | 18 | empty |
| 4 | 95 | 0.65 | 0.90 | 20 | empty |
| 5 | 164 | 0.53 | 0.80 | 29 | empty |
Interfaces
3 interfaces between chains.
- A–B · 1909 Ų buried · 27 hydrogen bonds · protein-protein
- B–D · 532 Ų buried · 4 hydrogen bonds · protein-protein
- A–C · 513 Ų buried · 2 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 6 modified (artifact).
Compared structures
- 2FAI · Human Estrogen Receptor Alpha Ligand-Binding Domain In Complex With OBCP-2M and A… · the same entry in another collection · chain A against A, TM-score 1.00
- P03372 · AlphaFold monomer V2.0 prediction for estrogen receptor (P03372) · a predicted model of the same protein · chain A 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 P03372
- Every structure of UniProt Q15596
- Elsewhere: RCSB PDB 2FAI · PDBe 2FAI · UniProt P03372 · UniProt Q15596
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