MolNFT v1 · #76064 · protein
Crystal structure of human estrogen receptor alpha lbd in complex with grip peptide and estriol
3Q95: “Crystal structure of human estrogen receptor alpha lbd in complex with grip peptide and estriol”. X-ray diffraction, 2 ligands (ESL, CL), 7 pockets (best druggability 0.84). MolNFT v1 #76064 on GenesisL1: 3D structure, binding sites…
- PDB
- 3Q95
- Type
- protein
- Length
- 521 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
- ESL, CL
- Pockets
- 7 · best druggability 0.84
Structure
x-ray diffraction · 4 distinct chains · 67% helix, 4% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Estrogen receptor | protein | 244 | 68% helix, 4% strand | P03372 |
| B | Estrogen receptor | protein | 253 | 66% helix, 4% strand | P03372 |
| C | Nuclear receptor coactivator 2 | protein | 11 | 64% helix, 0% strand | Q15596 |
| D | Nuclear receptor coactivator 2 | protein | 13 | 54% helix, 0% strand | Q15596 |
Ligands and binding sites
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 197 | 0.84 | 0.97 | 22 | ESL |
| 2 | 194 | 0.83 | 0.97 | 22 | ESL |
| 3 | 522 | 0.68 | 0.78 | 52 | empty |
| 4 | 117 | 0.63 | 0.87 | 22 | empty |
| 5 | 79 | 0.63 | 0.90 | 18 | empty |
Interfaces
3 interfaces between chains.
- A–B · 2109 Ų buried · 33 hydrogen bonds · protein-protein
- B–D · 624 Ų buried · 7 hydrogen bonds · protein-protein
- A–C · 548 Ų buried · 3 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 3 modified (artifact).
Compared structures
- 3Q95 · Crystal structure of human estrogen receptor alpha LBD in complex with GRIP peptide and… · 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 0.98
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 3Q95 · PDBe 3Q95 · UniProt P03372 · UniProt Q15596
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