MolNFT v1 · #66286 · protein
Crystal structure of human estrogen receptor alpha ligand-binding domain in complex with a glucocorticoid receptor interacting protein 1 nr box II peptide and 16-alpha-hydroxy-estrone ((8S,9R,13S,14R, 16R)-3,16-dihydroxy-13-methyl-7,8,9,11,12,14,15, 16-octahydro-6H- CYCLOPENTA[A]PHENANTHREN-17-one
3HLV: “Crystal structure of human estrogen receptor alpha ligand-binding domain in complex with a glucocorticoid…”. X-ray diffraction, 1 ligand (J2Z), 7 pockets (best druggability 0.84). MolNFT v1 #66286 on GenesisL1: 3D structure, binding…
- PDB
- 3HLV
- Type
- protein
- Length
- 499 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Estrogen receptor; Nuclear receptor coactivator 2
- UniProt
- P03372, Q9WUI9
- Ligands
- J2Z
- Pockets
- 7 · best druggability 0.84
Structure
x-ray diffraction · 4 distinct chains · 69% helix, 4% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Estrogen receptor | protein | 240 | 69% helix, 4% strand | P03372 |
| B | Estrogen receptor | protein | 240 | 69% helix, 4% strand | P03372 |
| C | Nuclear receptor coactivator 2 | protein | 9 | 78% helix, 0% strand | Q9WUI9 |
| D | Nuclear receptor coactivator 2 | protein | 10 | 50% helix, 0% strand | Q9WUI9 |
Ligands and binding sites
- J2Z · (9beta,13alpha,16beta)-3,16-dihydroxyestra-1,3,5(10)-trien-17-one · 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, 7 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 183 | 0.84 | 0.98 | 23 | J2Z |
| 2 | 187 | 0.83 | 0.97 | 21 | J2Z |
| 3 | 88 | 0.61 | 0.89 | 16 | empty |
| 4 | 379 | 0.60 | 0.77 | 55 | empty |
| 5 | 86 | 0.60 | 0.88 | 17 | empty |
Interfaces
3 interfaces between chains.
- A–B · 1749 Ų buried · 24 hydrogen bonds · protein-protein
- A–C · 514 Ų buried · 3 hydrogen bonds · protein-protein
- B–D · 489 Ų buried · 6 hydrogen bonds · protein-protein
Compared structures
- 3HLV · Crystal structure of 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
- Q9WUI9 · AlphaFold monomer V2.0 prediction for nuclear receptor coactivator 2 (Q9WUI9) · a predicted model of the same protein · chain C against A, TM-score 0.82
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 Q9WUI9
- Elsewhere: RCSB PDB 3HLV · PDBe 3HLV · UniProt P03372 · UniProt Q9WUI9
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