MolNFT v1 · #31653 · protein
Human estrogen receptor alpha ligand-binding domain in complex with obcp-1M and a glucocorticoid receptor interacting protein 1 nr box II peptide
2B1V: “Human estrogen receptor alpha ligand-binding domain in complex with obcp-1M and a glucocorticoid receptor…”. X-ray diffraction, 1 ligand (458), 6 pockets (best druggability 0.84). MolNFT v1 #31653 on GenesisL1: 3D structure, binding…
- PDB
- 2B1V
- Type
- protein
- Length
- 498 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
- 458
- Pockets
- 6 · best druggability 0.84
Structure
x-ray diffraction · 3 distinct chains · 70% helix, 4% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Estrogen receptor | protein | 236 | 71% helix, 4% strand | P03372 |
| B | Estrogen receptor | protein | 244 | 68% helix, 5% strand | P03372 |
| C, D | Nuclear receptor coactivator 2 | protein | 9 | 78% helix, 0% strand | Q15596 |
Ligands and binding sites
- 458 · 4-[(1S,2S,5S)-5-(hydroxymethyl)-8-methyl-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
6 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 171 | 0.84 | 0.98 | 22 | 458 |
| 2 | 166 | 0.83 | 0.98 | 21 | 458 |
| 3 | 97 | 0.66 | 0.90 | 20 | empty |
| 4 | 95 | 0.61 | 0.88 | 19 | empty |
| 5 | 251 | 0.56 | 0.77 | 25 | empty |
Interfaces
3 interfaces between chains.
- A–B · 1969 Ų buried · 28 hydrogen bonds · protein-protein
- B–D · 505 Ų buried · 5 hydrogen bonds · protein-protein
- A–C · 501 Ų buried · 2 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 6 modified (artifact).
Compared structures
- 2B1V · Human estrogen receptor alpha ligand-binding domain in complex with OBCP-1M 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 2B1V · PDBe 2B1V · UniProt P03372 · UniProt Q15596
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