MolNFT v1 · #145834 · protein
Estrogen receptor alpha ligand binding domain Y537S mutant in complex with Z2OHTPE and a glucocorticoid receptor-interacting protein 1 nr box II peptide
6CZN: “Estrogen receptor alpha ligand binding domain Y537S mutant in complex with Z2OHTPE and a glucocorticoid…”. X-ray diffraction, 1 ligand (FNJ), 7 pockets (best druggability 0.81). MolNFT v1 #145834 on GenesisL1: 3D structure, binding…
- PDB
- 6CZN
- Type
- protein
- Length
- 451 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Estrogen receptor; Grip peptide
- UniProt
- P03372
- Ligands
- FNJ
- Pockets
- 7 · best druggability 0.81
Structure
x-ray diffraction · 4 distinct chains · 68% helix, 4% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Estrogen receptor | protein | 212 | 67% helix, 4% strand | P03372 |
| B | Estrogen receptor | protein | 222 | 69% helix, 4% strand | P03372 |
| C | Grip peptide | protein | 8 | 75% helix, 0% strand | — |
| D | Grip peptide | protein | 9 | 44% helix, 0% strand | — |
Ligands and binding sites
- FNJ · 4,4'-[(1R,2R)-1-phenylbutane-1,2-diyl]diphenol · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 302 | 0.81 | 0.91 | 42 | FNJ |
| 2 | 223 | 0.78 | 0.91 | 25 | FNJ |
| 3 | 96 | 0.67 | 0.91 | 19 | empty |
| 4 | 107 | 0.66 | 0.90 | 20 | empty |
| 5 | 114 | 0.46 | 0.79 | 20 | empty |
Interfaces
3 interfaces between chains.
- A–B · 1743 Ų buried · 30 hydrogen bonds · protein-protein
- B–D · 427 Ų buried · 1 hydrogen bond · protein-protein
- A–C · 385 Ų buried · 1 hydrogen bond · protein-protein
Compared structures
- 6CZN · Estrogen Receptor Alpha Ligand Binding Domain Y537S Mutant in Complex with Z2OHTPE and a… · 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 B against A, TM-score 0.99
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 6CZN · PDBe 6CZN · UniProt P03372
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