MolNFT v1 · #134367 · protein
Estrogen receptor alpha ligand binding domain Y537S mutant in complex with ethoxytriphenylethylene and grip peptide
5T1Z: “Estrogen receptor alpha ligand binding domain Y537S mutant in complex with ethoxytriphenylethylene and grip…”. X-ray diffraction, 1 ligand (Q97), 9 pockets (best druggability 0.85). MolNFT v1 #134367 on GenesisL1: 3D structure…
- PDB
- 5T1Z
- 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
- Q97
- Pockets
- 9 · best druggability 0.85
Structure
x-ray diffraction · 4 distinct chains · 67% 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 | 238 | 68% helix, 4% strand | P03372 |
| C | Nuclear receptor coactivator 2 | protein | 10 | 50% helix, 0% strand | Q15596 |
| D | Nuclear receptor coactivator 2 | protein | 13 | 38% helix, 0% strand | Q15596 |
Ligands and binding sites
- Q97 · 4,4'-[(1Z)-1-(4-ethoxyphenyl)but-1-ene-1,2-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 | 0.85 | 0.96 | 29 | Q97 |
| 2 | 227 | 0.82 | 0.94 | 29 | Q97 |
| 3 | 92 | 0.65 | 0.90 | 21 | empty |
| 4 | 95 | 0.62 | 0.89 | 18 | empty |
| 5 | 115 | 0.51 | 0.81 | 23 | empty |
Interfaces
3 interfaces between chains.
- A–B · 1726 Ų buried · 24 hydrogen bonds · protein-protein
- B–D · 602 Ų buried · 3 hydrogen bonds · protein-protein
- A–C · 558 Ų buried · 4 hydrogen bonds · protein-protein
Compared structures
- 5T1Z · Estrogen Receptor Alpha Ligand Binding Domain Y537S Mutant in Complex with… · 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 5T1Z · PDBe 5T1Z · UniProt P03372 · UniProt Q15596
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