Research workbench
Novel natural fxr modulator with a unique binding mode
Analyse Novel natural fxr modulator with a unique binding mode in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 5IAW
- Type
- protein
- Length
- 475 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Bile acid receptor; Peptide from nuclear receptor coactivator 2
- UniProt
- Q96RI1, A0A0B6XJZ8
- Ligands
- T73
- Pockets
- 7 · best druggability 0.86
Structure
x-ray diffraction · 3 distinct chains · 74% helix, 0% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Bile acid receptor | protein | 228 | 72% helix, 0% strand | Q96RI1 |
| B | Bile acid receptor | protein | 227 | 74% helix, 0% strand | Q96RI1 |
| C, D | Peptide from nuclear receptor coactivator 2 | protein | 10 | 80% helix, 0% strand | A0A0B6XJZ8 |
Ligands and binding sites
- T73 · (1S,2R,4S)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl 4-hydroxybenzoate · ligand · 3 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 328 | 0.86 | 0.95 | 37 | T73 |
| 2 | 145 | 0.81 | 0.96 | 24 | T73 |
| 3 | 387 | 0.64 | 0.79 | 44 | empty |
| 4 | 89 | 0.53 | 0.84 | 22 | empty |
| 5 | 104 | 0.37 | 0.74 | 16 | empty |
Interfaces
3 interfaces between chains.
- A–C · 578 Ų buried · 11 hydrogen bonds · protein-protein
- B–D · 555 Ų buried · 4 hydrogen bonds · protein-protein
- A–B · 479 Ų buried · 10 hydrogen bonds · protein-protein
Compared structures
- 5IAW · Novel natural FXR modulator with a unique binding mode · the same entry in another collection · chain A against A, TM-score 1.00
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 Q96RI1
- Every structure of UniProt A0A0B6XJZ8
- Elsewhere: RCSB PDB 5IAW · PDBe 5IAW · UniProt Q96RI1 · UniProt A0A0B6XJZ8
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