MolNFT v1 · #116660 · protein
Crystal structure of the er-alpha ligand-binding domain in complex with a T-butyl-substituted, methyl, triaryl-ethylene derivative 4,4'- [2-(4-tert-BUTYLPHENYL)PROP-1-ene-1,1-DIYL]DIPHENOL
5DKG · Estrogen receptor: “Crystal structure of the er-alpha ligand-binding domain in complex with a T-butyl-substituted, methyl…”. X-ray diffraction, 1 ligand (5C7), 9 pockets (best druggability 0.83). MolNFT v1 #116660 on GenesisL1: 3D…
- PDB
- 5DKG
- Type
- protein
- Length
- 491 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
- 5C7
- Pockets
- 9 · best druggability 0.83
Structure
x-ray diffraction · 3 distinct chains · 67% helix, 3% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Estrogen receptor | protein | 231 | 68% helix, 4% strand | P03372 |
| B | Estrogen receptor | protein | 240 | 65% helix, 3% strand | P03372 |
| C, D | Nuclear receptor coactivator 2 | protein | 10 | 70% helix, 0% strand | Q15596 |
Ligands and binding sites
- 5C7 · 4,4'-[2-(4-tert-butylphenyl)prop-1-ene-1,1-diyl]diphenol · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
9 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 240 | 0.83 | 0.95 | 29 | 5C7 |
| 2 | 238 | 0.83 | 0.94 | 29 | 5C7 |
| 3 | 91 | 0.65 | 0.90 | 17 | empty |
| 4 | 90 | 0.62 | 0.89 | 19 | empty |
| 5 | 193 | 0.57 | 0.81 | 31 | empty |
Interfaces
3 interfaces between chains.
- A–B · 1603 Ų buried · 29 hydrogen bonds · protein-protein
- B–D · 523 Ų buried · 2 hydrogen bonds · protein-protein
- A–C · 509 Ų buried · 3 hydrogen bonds · protein-protein
Compared structures
- 5DKG · Crystal Structure of the ER-alpha Ligand-binding Domain in complex with 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 0.98
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 5DKG · PDBe 5DKG · UniProt P03372 · UniProt Q15596
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