MolNFT v1 · #59184 · protein
Doubling the size of the glucocorticoid receptor ligand binding pocket by deacylcortivazol
3BQD: “Doubling the size of the glucocorticoid receptor ligand binding pocket by deacylcortivazol”. X-ray diffraction, 1 ligand (DAY), 1 pocket (best druggability 0.86). MolNFT v1 #59184 on GenesisL1: 3D structure, binding sites and…
- PDB
- 3BQD
- Type
- protein
- Length
- 264 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Glucocorticoid receptor; Nuclear receptor coactivator 1
- EC
- 2.3.1.48
- UniProt
- P04150, Q15788
- Ligands
- DAY
- Pockets
- 1 · best druggability 0.86
Structure
x-ray diffraction · 2 distinct chains · 64% helix, 5% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Glucocorticoid receptor | protein | 253 | 65% helix, 5% strand | P04150 |
| B | Nuclear receptor coactivator 1 (EC 2.3.1.48) | protein | 11 | 45% helix, 0% strand | Q15788 |
Ligands and binding sites
- DAY · 1-[(1R,2R,3aS,3bS,10aR,10bS,11S,12aS)-1,11-dihydroxy-2,5,10a,12a-tetramethyl-7-phenyl-1,2,3,3a,3b,7,10,10a,10b,11,12,12a-dodecahydrocyclopenta[5,6]naphtho[1,2-f]indazol-1-yl]-2-hydroxyethanone · 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.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 315 | 0.86 | 0.95 | 40 | DAY |
Interfaces
1 interface between chains.
- A–B · 544 Ų buried · 1 hydrogen bond · protein-protein
Compared structures
- 3BQD · Doubling the Size of the Glucocorticoid Receptor Ligand Binding Pocket by Deacylcortivazol · the same entry in another collection · chain A against A, TM-score 1.00
- P04150 · AlphaFold monomer V2.0 prediction for glucocorticoid receptor (P04150) · a predicted model of the same protein · chain A against A, TM-score 0.97
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 P04150
- Every structure of UniProt Q15788
- Elsewhere: RCSB PDB 3BQD · PDBe 3BQD · UniProt P04150 · UniProt Q15788
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