MolNFT v1 · #135030 · protein
Crystal structure of the er-alpha ligand-binding domain (Y537S) in complex with the arene core obhs derivative, phenyl 4,4''-dihydroxy- [1,1':2',1''-terphenyl]-4'-sulfonate
5TMO · Estrogen receptor: “Crystal structure of the er-alpha ligand-binding domain (Y537S) in complex with the arene core obhs…”. X-ray diffraction, 1 ligand (7M1), 9 pockets (best druggability 0.85). MolNFT v1 #135030 on GenesisL1: 3D…
- PDB
- 5TMO
- Type
- protein
- Length
- 495 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
- 7M1
- Pockets
- 9 · best druggability 0.85
Structure
x-ray diffraction · 4 distinct chains · 69% helix, 4% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Estrogen receptor | protein | 235 | 69% helix, 4% strand | P03372 |
| B | Estrogen receptor | protein | 239 | 69% helix, 4% strand | P03372 |
| C | Nuclear receptor coactivator 2 | protein | 10 | 70% helix, 0% strand | Q15596 |
| D | Nuclear receptor coactivator 2 | protein | 11 | 64% helix, 0% strand | Q15596 |
Ligands and binding sites
- 7M1 · phenyl 4,4''-dihydroxy-[1,1':2',1''-terphenyl]-4'-sulfonate · 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, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 254 | 0.85 | 0.96 | 30 | 7M1 |
| 2 | 245 | 0.82 | 0.93 | 31 | 7M1 |
| 3 | 88 | 0.67 | 0.91 | 19 | empty |
| 4 | 89 | 0.65 | 0.90 | 20 | empty |
| 5 | 142 | 0.48 | 0.78 | 23 | empty |
Interfaces
3 interfaces between chains.
- A–B · 1728 Ų buried · 33 hydrogen bonds · protein-protein
- A–C · 534 Ų buried · 2 hydrogen bonds · protein-protein
- B–D · 520 Ų buried · 5 hydrogen bonds · protein-protein
Compared structures
- 5TMO · Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with the Arene… · 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 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 5TMO · PDBe 5TMO · UniProt P03372 · UniProt Q15596
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