MolNFT v1 · #89884 · protein
X-ray crystal structure of the ancestral glucocorticoid receptor 2 ligand binding domain in complex with mometasone furoate and tif-2 coactivator fragment
4E2J: “X-ray crystal structure of the ancestral glucocorticoid receptor 2 ligand binding domain in complex with…”. X-ray diffraction, 1 ligand (MOF), 5 pockets (best druggability 0.86). MolNFT v1 #89884 on GenesisL1: 3D structure, binding…
- PDB
- 4E2J
- Type
- protein
- Length
- 516 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Ancestral glucocorticoid receptor 2; Nuclear receptor coactivator 2
- UniProt
- Q15596
- Ligands
- MOF
- Pockets
- 5 · best druggability 0.86
Structure
x-ray diffraction · 4 distinct chains · 68% helix, 5% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Ancestral glucocorticoid receptor 2 | protein | 246 | 67% helix, 5% strand | — |
| B | Ancestral glucocorticoid receptor 2 | protein | 247 | 69% helix, 5% strand | — |
| C | Nuclear receptor coactivator 2 | protein | 11 | 73% helix, 0% strand | Q15596 |
| E | Nuclear receptor coactivator 2 | protein | 12 | 67% helix, 0% strand | Q15596 |
Ligands and binding sites
- MOF · Mometasone furoate · ligand · 2 copies · chains A, B
- GOL · Glycerol · additive · 2 copies · chains A, B
- FMT · Formic acid · additive · chains B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 278 | 0.86 | 0.96 | 28 | MOF |
| 2 | 905 | 0.82 | 0.84 | 83 | MOF, FMT |
| 3 | 112 | 0.66 | 0.89 | 17 | empty |
| 4 | 118 | 0.64 | 0.88 | 20 | empty |
| 5 | 78 | 0.42 | 0.79 | 19 | empty |
Interfaces
3 interfaces between chains.
- B–E · 631 Ų buried · 11 hydrogen bonds · protein-protein
- A–C · 571 Ų buried · 7 hydrogen bonds · protein-protein
- A–B · 408 Ų buried · 7 hydrogen bonds · protein-protein
Compared structures
- 4E2J · X-Ray Crystal Structure of the Ancestral Glucocorticoid Receptor 2 ligand binding domain… · the same entry in another collection · chain A against A, TM-score 1.00
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 Q15596
- Elsewhere: RCSB PDB 4E2J · PDBe 4E2J · UniProt Q15596
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