MolNFT v1 · #66431 · protein
Progesterone receptor bound to an alkylpyrrolidine ligand.
3HQ5: “Progesterone receptor bound to an alkylpyrrolidine ligand.”. X-ray diffraction, 2 ligands (GKK, SO4), 10 pockets (best druggability 0.84). MolNFT v1 #66431 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 3HQ5
- Type
- protein
- Length
- 497 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Progesterone receptor
- UniProt
- P06401
- Ligands
- GKK, SO4
- Pockets
- 10 · best druggability 0.84
Structure
x-ray diffraction · 2 distinct chains · 66% helix, 5% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Progesterone receptor | protein | 246 | 66% helix, 5% strand | P06401 |
| B | Progesterone receptor | protein | 251 | 67% helix, 4% strand | P06401 |
Ligands and binding sites
- GKK · 2-chloro-4-{[(3S)-1-methylpyrrolidin-3-yl][2-(trifluoromethyl)benzyl]amino}benzonitrile · ligand · 2 copies · chains A, B
- SO4 · Sulfate ion · ion · 4 copies · chains A
- GOL · Glycerol · additive · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
10 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 191 | 0.84 | 0.98 | 25 | GKK |
| 2 | 185 | 0.83 | 0.97 | 24 | GKK |
| 3 | 191 | 0.67 | 0.85 | 27 | empty |
| 4 | 153 | 0.65 | 0.86 | 23 | empty |
| 5 | 103 | 0.58 | 0.86 | 21 | GOL |
Interfaces
1 interface between chains.
- A–B · 536 Ų buried · 2 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 P06401
- Elsewhere: RCSB PDB 3HQ5 · PDBe 3HQ5 · UniProt P06401
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