MolNFT v1 · #49490 · protein

Ar lbd with small molecule

2QPY · Androgen receptor: “Ar lbd with small molecule”. X-ray diffraction, 2 ligands (DHT, 4HY), 1 pocket (best druggability 0.82). MolNFT v1 #49490 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 2QPY
Type: protein
Length: 258 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Androgen receptor; Coactivator peptide
UniProt: P19091
Ligands: DHT, 4HY
Pockets: 1 · best druggability 0.82

Structure

x-ray diffraction · 2 distinct chains · 66% helix, 5% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Androgen receptor	protein	248	66% helix, 5% strand	P19091
B	Coactivator peptide	protein	10	50% 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

1 pocket found on a 1 Å grid, 1 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	311	0.82	0.91	44	DHT

Interfaces

1 interface between chains.

A–B · 494 Å² buried · 0 hydrogen bonds · protein-protein

Compared structures

2QPY · AR LBD with small molecule · the same entry in another collection · chain A against A, TM-score 1.00
P19091 · AlphaFold monomer V2.0 prediction for androgen receptor (P19091) · 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 P19091
Elsewhere: RCSB PDB 2QPY · PDBe 2QPY · UniProt P19091

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