MolNFT v1 · #112330 · protein
Human estrogen receptor beta ligand-binding domain in complex with KB095285 and CIA12 coactivator peptide
4ZI1: “Human estrogen receptor beta ligand-binding domain in complex with KB095285 and CIA12 coactivator peptide”. X-ray diffraction, 1 ligand (KB0), 2 pockets (best druggability 0.83). MolNFT v1 #112330 on GenesisL1: 3D structure, binding…
- PDB
- 4ZI1
- Type
- protein
- Length
- 238 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Estrogen receptor beta; Nuclear receptor coactivator 5
- UniProt
- Q92731, Q9HCD5
- Ligands
- KB0
- Pockets
- 2 · best druggability 0.83
Structure
x-ray diffraction · 2 distinct chains · 72% helix, 4% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Estrogen receptor beta | protein | 230 | 72% helix, 4% strand | Q92731 |
| B | Nuclear receptor coactivator 5 | protein | 8 | 75% helix, 0% strand | Q9HCD5 |
Ligands and binding sites
- KB0 · 2-(4-hydroxyphenyl)-7-methyl-3-phenyl-1H-inden-5-ol · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 169 | 0.83 | 0.97 | 21 | KB0 |
| 2 | 114 | 0.65 | 0.89 | 22 | empty |
Interfaces
1 interface between chains.
- A–B · 411 Ų buried · 3 hydrogen bonds · protein-protein
Compared structures
- 4ZI1 · Human estrogen receptor beta ligand-binding domain in complex with KB095285 and CIA12… · the same entry in another collection · chain A against A, TM-score 1.00
- Q92731 · AlphaFold monomer V2.0 prediction for estrogen receptor beta (Q92731) · a predicted model of the same protein · chain A against A, TM-score 0.97
- Q9HCD5 · AlphaFold monomer V2.0 prediction for nuclear receptor coactivator 5 (Q9HCD5) · a predicted model of the same protein · chain B against A, TM-score 0.84
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 Q92731
- Every structure of UniProt Q9HCD5
- Elsewhere: RCSB PDB 4ZI1 · PDBe 4ZI1 · UniProt Q92731 · UniProt Q9HCD5
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