MolNFT v1 · #113334 · protein
A novel oral selective estrogen receptor down-regulator, AZD9496, drives tumour growth inhibition in estrogen receptor positive and ESR1 mutant models
5ACC: “A novel oral selective estrogen receptor down-regulator, AZD9496, drives tumour growth inhibition in estrogen…”. X-ray diffraction, 1 ligand (KE9), 3 pockets (best druggability 0.79). MolNFT v1 #113334 on GenesisL1: 3D structure…
- PDB
- 5ACC
- Type
- protein
- Length
- 228 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Estrogen receptor
- UniProt
- P03372
- Ligands
- KE9
- Pockets
- 3 · best druggability 0.79
Structure
x-ray diffraction · 1 distinct chain · 71% helix, 4% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Estrogen receptor | protein | 228 | 71% helix, 4% strand | P03372 |
Ligands and binding sites
- KE9 · (E)-3-(3,5-difluoro-4-((1R,3R)-2-(2-fluoro-2- methylpropyl)-3-methyl-2,3,4,9-tetrahydro-1H-pyrido(3,4-b)indol-1-yl)phenyl)acrylic acid · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 222 | 0.79 | 0.92 | 26 | KE9 |
| 2 | 66 | 0.57 | 0.88 | 17 | empty |
| 3 | 50 | 0.29 | 0.76 | 15 | empty |
Compared structures
- 5ACC · A Novel Oral Selective Estrogen Receptor Down-regulator, AZD9496, drives Tumour Growth… · 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 0.93
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 5ACC · PDBe 5ACC · UniProt P03372
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