MolNFT v1 · #134579 · protein
Synthesis and biological evaluation of novel selective androgen receptor modulators (sarms). part II: optimization of 4-(pyrrolidin- 1-YL)BENZONITRILE derivatives
5T8E: “Synthesis and biological evaluation of novel selective androgen receptor modulators (sarms). part II…”. X-ray diffraction, 1 ligand (77U), 2 pockets (best druggability 0.80). MolNFT v1 #134579 on GenesisL1: 3D structure, binding…
- PDB
- 5T8E
- Type
- protein
- Length
- 249 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Androgen receptor
- UniProt
- P10275
- Ligands
- 77U
- Pockets
- 2 · best druggability 0.80
Structure
x-ray diffraction · 1 distinct chain · 66% helix, 5% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Androgen receptor | protein | 249 | 66% helix, 5% strand | P10275 |
Ligands and binding sites
- 77U · 2-chloro-4-[(2S,3S)-3-hydroxy-2-methylpyrrolidin-1-yl]-3-methylbenzonitrile · ligand · chains A
- GOL · Glycerol · additive · 2 copies · 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 | 113 | 0.80 | 0.98 | 20 | 77U |
| 2 | 141 | 0.60 | 0.84 | 26 | empty |
Modifications
Observed in the structure: 1 disulfide (disulfide).
Compared structures
- 5T8E · Synthesis and biological evaluation of novel selective androgen receptor modulators… · 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 0.98
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 5T8E · PDBe 5T8E · UniProt P10275
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