MolNFT v1 · #94079 · protein
Targeting the binding function 3 (BF3) site of the human androgen receptor through virtual screening. 2. development of 2-((2- phenoxyethyl) thio)-1H-benzoimidazole derivatives.
4HLW: “Targeting the binding function 3 (BF3) site of the human androgen receptor through virtual screening. 2.…”. X-ray diffraction, 3 ligands (TES, 17W, SO4), 2 pockets (best druggability 0.83). MolNFT v1 #94079 on GenesisL1: 3D…
- PDB
- 4HLW
- Type
- protein
- Length
- 244 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Androgen receptor
- UniProt
- P10275
- Ligands
- TES, 17W, SO4
- Pockets
- 2 · best druggability 0.83
Structure
x-ray diffraction · 1 distinct chain · 68% helix, 5% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Androgen receptor | protein | 244 | 68% helix, 5% strand | P10275 |
Ligands and binding sites
- TES · Testosterone · ligand · chains A
- 17W · 2-[(2-phenoxyethyl)sulfanyl]-1H-benzimidazole · ligand · chains A
- SO4 · Sulfate ion · ion · chains A
- GOL · Glycerol · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 164 | 0.83 | 0.97 | 21 | TES |
| 2 | 133 | 0.64 | 0.87 | 21 | GOL |
Compared structures
- 4HLW · Targeting the Binding Function 3 (BF3) Site of the Human Androgen Receptor Through… · the same entry in another collection · chain A against A, TM-score 1.00
- P10275 · AlphaFold monomer V2.0 prediction for androgen receptor (P10275) · a predicted model of the same protein · chain A 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 P10275
- Elsewhere: RCSB PDB 4HLW · PDBe 4HLW · UniProt P10275
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