MolNFT v1 · #88368 · protein
The discovery of potent selective glucocorticoid receptor modulators, suitable for inhalation
4CSJ: “The discovery of potent selective glucocorticoid receptor modulators, suitable for inhalation”. X-ray diffraction, 1 ligand (NN7), 1 pocket (best druggability 0.84). MolNFT v1 #88368 on GenesisL1: 3D structure, binding sites and…
- PDB
- 4CSJ
- Type
- protein
- Length
- 260 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Glucocorticoid receptor; Nuclear receptor coactivator 2
- UniProt
- P04150, E7EWM1
- Ligands
- NN7
- Pockets
- 1 · best druggability 0.84
Structure
x-ray diffraction · 2 distinct chains · 66% helix, 4% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Glucocorticoid receptor | protein | 247 | 66% helix, 4% strand | P04150 |
| B | Nuclear receptor coactivator 2 | protein | 13 | 62% helix, 0% strand | E7EWM1 |
Ligands and binding sites
- NN7 · N-[(2S)-1-[[1-(4-fluorophenyl)indazol-4-yl]amino]propan-2-yl]-2,4,6-trimethyl-benzenesulfonamide · ligand · chains A
- EDO · 1,2-ethanediol · additive · 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 | 342 | 0.84 | 0.93 | 42 | EDO, NN7 |
Interfaces
1 interface between chains.
- A–B · 641 Ų buried · 12 hydrogen bonds · protein-protein
Compared structures
- 4CSJ · The discovery of potent selective glucocorticoid receptor modulators, suitable for… · 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 0.98
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 P04150
- Every structure of UniProt E7EWM1
- Elsewhere: RCSB PDB 4CSJ · PDBe 4CSJ · UniProt P04150 · UniProt E7EWM1
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