MolNFT v1 · #85118 · protein
Pr X-ray structures in agonist conformations reveal two different mechanisms for partial agonism in 11BETA-substituted steroids
4A2J · Progesterone receptor: “Pr X-ray structures in agonist conformations reveal two different mechanisms for partial agonism in…”. X-ray diffraction, 2 ligands (AS0, SO4), 10 pockets (best druggability 0.85). MolNFT v1 #85118 on…
- PDB
- 4A2J
- Type
- protein
- Length
- 500 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Progesterone receptor
- UniProt
- P06401
- Ligands
- AS0, SO4
- Pockets
- 10 · best druggability 0.85
Structure
x-ray diffraction · 1 distinct chain · 69% helix, 4% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Progesterone receptor | protein | 250 | 69% helix, 4% strand | P06401 |
Ligands and binding sites
- AS0 · 4-[(11beta,17beta)-17-methoxy-17-(methoxymethyl)-3-oxoestra-4,9-dien-11-yl]benzaldehyde oxime · ligand · 2 copies · chains A, B
- SO4 · Sulfate ion · ion · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
10 pockets found on a 1 Å grid, 7 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 251 | 0.85 | 0.97 | 27 | AS0 |
| 2 | 266 | 0.85 | 0.96 | 27 | AS0 |
| 3 | 287 | 0.71 | 0.84 | 37 | empty |
| 4 | 201 | 0.68 | 0.85 | 26 | empty |
| 5 | 91 | 0.58 | 0.86 | 20 | empty |
Interfaces
1 interface between chains.
- A–B · 365 Ų buried · 5 hydrogen bonds · protein-protein
Compared structures
- 4A2J · PR X-Ray structures in agonist conformations reveal two different mechanisms for partial… · the same entry in another collection · chain A against A, TM-score 1.00
- P06401 · AlphaFold monomer V2.0 prediction for progesterone receptor (P06401) · 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 P06401
- Elsewhere: RCSB PDB 4A2J · PDBe 4A2J · UniProt P06401
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