Research workbench
Crystal structure of the orphan nuclear receptor rorgamma ligand- binding domain in complex with 4ALPHA-caboxyl, 4BETA-methyl- zymosterol (4ACD8)
Analyse Crystal structure of the orphan nuclear receptor rorgamma ligand- binding… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4S14
- Type
- protein
- Length
- 254 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Nuclear receptor ror-gamma; Nuclear receptor-interacting protein 1
- UniProt
- P51449, P48552
- Ligands
- 4D8
- Pockets
- 4 · best druggability 0.82
Structure
x-ray diffraction · 2 distinct chains · 71% helix, 4% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Nuclear receptor ror-gamma | protein | 245 | 71% helix, 4% strand | P51449 |
| C | Nuclear receptor-interacting protein 1 | protein | 9 | 67% helix, 0% strand | P48552 |
Ligands and binding sites
- 4D8 · (3beta,4alpha,5beta,14beta)-3-hydroxy-4-methylcholesta-8,24-diene-4-carboxylic acid · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 423 | 0.82 | 0.89 | 37 | 4D8 |
| 2 | 161 | 0.53 | 0.79 | 20 | empty |
| 3 | 100 | 0.44 | 0.79 | 18 | empty |
| 4 | 61 | 0.30 | 0.75 | 13 | empty |
Interfaces
1 interface between chains.
- A–C · 465 Ų buried · 4 hydrogen bonds · protein-protein
Compared structures
- 4S14 · Crystal structure of the orphan nuclear receptor RORgamma ligand-binding domain in… · the same entry in another collection · chain A against A, TM-score 1.00
- P48552 · AlphaFold monomer V2.0 prediction for nuclear receptor-interacting protein 1 (P48552) · a predicted model of the same protein · chain C against A, TM-score 0.70
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 P51449
- Every structure of UniProt P48552
- Elsewhere: RCSB PDB 4S14 · PDBe 4S14 · UniProt P51449 · UniProt P48552
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