MolNFT v1 · #27579 · protein
Crystal structure of constitutive androstane receptor
1XNX: “Crystal structure of constitutive androstane receptor”. X-ray diffraction, 1 ligand (ATE), 7 pockets (best druggability 0.82). MolNFT v1 #27579 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 1XNX
- Type
- protein
- Length
- 464 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Constitutive androstane receptor
- UniProt
- O35627
- Ligands
- ATE
- Pockets
- 7 · best druggability 0.82
Structure
x-ray diffraction · 2 distinct chains · 65% helix, 3% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Constitutive androstane receptor | protein | 232 | 68% helix, 4% strand | O35627 |
| B | Constitutive androstane receptor | protein | 232 | 62% helix, 3% strand | O35627 |
Ligands and binding sites
- ATE · 16,17-androstene-3-ol · 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, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 342 | 0.82 | 0.91 | 35 | ATE |
| 2 | 324 | 0.81 | 0.91 | 41 | ATE |
| 3 | 514 | 0.66 | 0.77 | 51 | empty |
| 4 | 55 | 0.38 | 0.80 | 16 | empty |
| 5 | 116 | 0.38 | 0.74 | 18 | empty |
Interfaces
1 interface between chains.
- A–B · 814 Ų buried · 12 hydrogen bonds · protein-protein
Compared structures
- 1XNX · Crystal structure of constitutive androstane receptor · the same entry in another collection · chain A against A, TM-score 1.00
- O35627 · AlphaFold monomer V2.0 prediction for nuclear receptor subfamily 1 group I member 3… · a predicted model of the same protein · chain A against A, TM-score 0.97
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 O35627
- Elsewhere: RCSB PDB 1XNX · PDBe 1XNX · UniProt O35627
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