MolNFT v1 · #135051 · protein
Crystal structure of the er-alpha ligand-binding domain (L372S,L536S) in complex with the obhs-bsc, 4-bromophenyl (1R,2R,4S)-6-(4-(2- (DIMETHYLAMINO)ETHOXY)PHENYL)-5-(4-hydroxyphenyl)-7- OXABICYCLO[2.2.1]HEPT-5-ene-2-sulfonate
5TNB · Estrogen receptor: “Crystal structure of the er-alpha ligand-binding domain (L372S,L536S) in complex with the obhs-bsc…”. X-ray diffraction, 1 ligand (7EB), 15 pockets (best druggability 0.78). MolNFT v1 #135051 on GenesisL1: 3D…
- PDB
- 5TNB
- Type
- protein
- Length
- 898 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Estrogen receptor
- UniProt
- P03372
- Ligands
- 7EB
- Pockets
- 15 · best druggability 0.78
Structure
x-ray diffraction · 4 distinct chains · 70% helix, 4% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Estrogen receptor | protein | 227 | 70% helix, 4% strand | P03372 |
| B | Estrogen receptor | protein | 215 | 68% helix, 4% strand | P03372 |
| C | Estrogen receptor | protein | 229 | 69% helix, 3% strand | P03372 |
| D | Estrogen receptor | protein | 227 | 70% helix, 4% strand | P03372 |
Ligands and binding sites
- 7EB · 4-bromophenyl (1S,2R,4S)-6-{4-[2-(dimethylamino) ethoxy]phenyl}-5-(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate · ligand · 4 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
15 pockets found on a 1 Å grid, 10 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 368 | 0.78 | 0.87 | 39 | 7EB |
| 2 | 397 | 0.77 | 0.86 | 32 | 7EB |
| 3 | 369 | 0.76 | 0.86 | 32 | 7EB |
| 4 | 378 | 0.72 | 0.83 | 36 | 7EB |
| 5 | 772 | 0.68 | 0.75 | 98 | empty |
Interfaces
3 interfaces between chains.
- C–D · 1564 Ų buried · 19 hydrogen bonds · protein-protein
- A–B · 1388 Ų buried · 23 hydrogen bonds · protein-protein
- A–C · 293 Ų buried · 2 hydrogen bonds · protein-protein
Compared structures
- 5TNB · Crystal Structure of the ER-alpha Ligand-binding Domain (L372S,L536S) in Complex with the… · 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 0.93
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
- Elsewhere: RCSB PDB 5TNB · PDBe 5TNB · UniProt P03372
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