Research workbench
Crystal structure of farnesoid X-activated receptor complexed with compound-32 aka (1S,3S)-N-({4-[5-(2-fluoropr opan-2-yl)-1,2,4- oxadiazol-3-YL]BICYCLO[2.2.2]OCTAN-1-YL}M ethyl)-3-hydroxy-N-[4'-(2- hydroxypropan-2-yl)-[1,1'-biphen yl]-3-yl]-3-(trifluoromethyl) cyclobutane-1-carboxamide
Analyse Crystal structure of farnesoid X-activated receptor complexed with compound-32… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 7TRB
- Type
- protein
- Length
- 468 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Bile acid receptor; Co-activator
- UniProt
- Q96RI1
- Ligands
- IUS
- Pockets
- 9 · best druggability 0.81
Structure
x-ray diffraction · 4 distinct chains · 74% helix, 0% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Bile acid receptor | protein | 225 | 76% helix, 0% strand | Q96RI1 |
| B | Bile acid receptor | protein | 221 | 73% helix, 0% strand | Q96RI1 |
| C | Co-activator | protein | 11 | 73% helix, 0% strand | — |
| D | Co-activator | protein | 11 | 73% helix, 0% strand | — |
Ligands and binding sites
- IUS · (1s,3s)-N-({4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]bicyclo[2.2.2]octan-1-yl}methyl)-3-hydroxy-N-[4'-(2-hydroxypropan-2-yl)[1,1'-biphenyl]-3-yl]-3-(trifluoromethyl)cyclobutane-1-carboxamide · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
9 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 484 | 0.81 | 0.87 | 45 | IUS |
| 2 | 521 | 0.76 | 0.83 | 42 | IUS |
| 3 | 143 | 0.58 | 0.83 | 22 | empty |
| 4 | 234 | 0.49 | 0.75 | 21 | empty |
| 5 | 80 | 0.37 | 0.76 | 19 | empty |
Interfaces
3 interfaces between chains.
- A–B · 690 Ų buried · 10 hydrogen bonds · protein-protein
- B–D · 576 Ų buried · 7 hydrogen bonds · protein-protein
- A–C · 556 Ų buried · 13 hydrogen bonds · protein-protein
Compared structures
- 7TRB · Crystal structure of farnesoid X-activated receptor complexed with compound-32 aka… · 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
- Elsewhere: RCSB PDB 7TRB · PDBe 7TRB · UniProt Q96RI1
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