MolNFT v1 · #135017 · protein
Crystal structure of the er-alpha ligand-binding domain (Y537S) in complex with the obhs-asc analog, (E)-3-(4-((1R,4S,6R)-6-((3- CHLOROPHENOXY)SULFONYL)-3-(4-hydroxyphenyl)-7-OXABICYCLO[2.2.1]HEPT- 2-en-2-YL)PHENYL)ACRYLIC acid
5TM9 · Estrogen receptor: “Crystal structure of the er-alpha ligand-binding domain (Y537S) in complex with the obhs-asc analog…”. X-ray diffraction, 1 ligand (7KL), 8 pockets (best druggability 0.75). MolNFT v1 #135017 on GenesisL1: 3D…
- PDB
- 5TM9
- Type
- protein
- Length
- 442 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
- 7KL
- Pockets
- 8 · best druggability 0.75
Structure
x-ray diffraction · 4 distinct chains · 70% helix, 4% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Estrogen receptor | protein | 215 | 68% helix, 4% strand | P03372 |
| B | Estrogen receptor | protein | 211 | 71% helix, 4% strand | P03372 |
| C | Nuclear receptor coactivator 2 | protein | 9 | 78% helix, 0% strand | Q15596 |
| D | Nuclear receptor coactivator 2 | protein | 7 | 71% helix, 0% strand | Q15596 |
Ligands and binding sites
- 7KL · 3-{4-[(1S,4S,6R)-6-[(3-chlorophenoxy)sulfonyl]-3-(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl]phenyl}prop-2-enoic acid · ligand · 5 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
8 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 280 | 0.75 | 0.87 | 27 | 7KL |
| 2 | 265 | 0.73 | 0.86 | 24 | 7KL |
| 3 | 82 | 0.64 | 0.90 | 18 | empty |
| 4 | 87 | 0.60 | 0.88 | 18 | empty |
| 5 | 167 | 0.52 | 0.78 | 19 | 7KL |
Interfaces
3 interfaces between chains.
- A–B · 1632 Ų buried · 28 hydrogen bonds · protein-protein
- A–C · 360 Ų buried · 1 hydrogen bond · protein-protein
- B–D · 307 Ų buried · 2 hydrogen bonds · protein-protein
Compared structures
- 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
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 5TM9 · PDBe 5TM9 · UniProt P03372 · UniProt Q15596
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