MolNFT v1 · #48153 · protein
Androgen receptor lbd with small molecule
2PKL: “Androgen receptor lbd with small molecule”. X-ray diffraction, 2 ligands (DHT, 4HY), 3 pockets (best druggability 0.83). MolNFT v1 #48153 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 2PKL
- Type
- protein
- Length
- 253 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Androgen receptor; ARA70 peptide
- UniProt
- P10275
- Ligands
- DHT, 4HY
- Pockets
- 3 · best druggability 0.83
Structure
x-ray diffraction · 2 distinct chains · 62% helix, 5% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Androgen receptor | protein | 249 | 63% helix, 5% strand | P10275 |
| B | ARA70 peptide | protein | 4 | 0% helix, 0% strand | — |
Ligands and binding sites
- DHT · 5-alpha-dihydrotestosterone · ligand · chains A
- 4HY · [4-(4-hydroxy-3-iodo-phenoxy)-3,5-diiodo-phenyl]-acetic acid · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 167 | 0.83 | 0.97 | 22 | DHT |
| 2 | 137 | 0.63 | 0.86 | 23 | empty |
| 3 | 75 | 0.54 | 0.86 | 14 | empty |
Interfaces
1 interface between chains.
- A–B · 347 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
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 P10275
- Elsewhere: RCSB PDB 2PKL · PDBe 2PKL · UniProt P10275
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