MolNFT v1 · #152213 · protein
Tricyclic indazoles a novel class of selective estrogen receptor degrader antagonists
6IAR: “Tricyclic indazoles a novel class of selective estrogen receptor degrader antagonists”. X-ray diffraction, 1 ligand (H8W), 3 pockets (best druggability 0.81). MolNFT v1 #152213 on GenesisL1: 3D structure, binding sites and pockets…
- PDB
- 6IAR
- Type
- protein
- Length
- 237 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Estrogen receptor
- UniProt
- P03372
- Ligands
- H8W
- Pockets
- 3 · best druggability 0.81
Structure
x-ray diffraction · 1 distinct chain · 67% helix, 4% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Estrogen receptor | protein | 237 | 67% helix, 4% strand | P03372 |
Ligands and binding sites
- H8W · 3-[4-[(6~{R})-7-(2-methylpropyl)-3,6,8,9-tetrahydropyrazolo[4,3-f]isoquinolin-6-yl]phenyl]propanoic 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 | 245 | 0.81 | 0.93 | 33 | H8W |
| 2 | 97 | 0.62 | 0.88 | 20 | empty |
| 3 | 65 | 0.35 | 0.77 | 12 | empty |
Compared structures
- 6IAR · Tricyclic indazoles a novel class of selective estrogen receptor degrader antagonists · 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 0.92
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 6IAR · PDBe 6IAR · UniProt P03372
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