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Crystal structure of human FXR/RXR-lbd heterodimer bound to HNC180 and 9CRA and SRC1
Analyse Crystal structure of human FXR/RXR-lbd heterodimer bound to HNC180 and 9CRA and… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 6A5Z
- Type
- protein
- Length
- 910 residues
- Chains
- 8
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Bile acid receptor; Retinoic acid receptor rxr-alpha; Nuclear receptor coactivator 1
- UniProt
- Q96RI1, P19793, B5MCN7
- Ligands
- 9R3, 9CR
- Pockets
- 10 · best druggability 0.83
Structure
x-ray diffraction · 8 distinct chains · 70% helix, 1% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Bile acid receptor | protein | 220 | 74% helix, 0% strand | Q96RI1 |
| D | Retinoic acid receptor rxr-alpha | protein | 212 | 68% helix, 3% strand | P19793 |
| H | Bile acid receptor | protein | 224 | 71% helix, 0% strand | Q96RI1 |
| L | Retinoic acid receptor rxr-alpha | protein | 208 | 70% helix, 3% strand | P19793 |
| E | Nuclear receptor coactivator 1 | protein | 15 | 47% helix, 0% strand | B5MCN7 |
| F | Nuclear receptor coactivator 1 | protein | 11 | 64% helix, 0% strand | B5MCN7 |
| G | Nuclear receptor coactivator 1 | protein | 11 | 64% helix, 0% strand | B5MCN7 |
| I | Nuclear receptor coactivator 1 | protein | 9 | 78% helix, 0% strand | B5MCN7 |
Ligands and binding sites
- 9R3 · 2-[(1R,5S)-9-[[3-[2,6-bis(chloranyl)phenyl]-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-3-azabicyclo[3.3.1]nonan-3-yl]-1,3-benzothiazole-6-carboxylic acid · ligand · 2 copies · chains A, H
- 9CR · (9cis)-retinoic acid · ligand · 2 copies · chains D, L
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
10 pockets found on a 1 Å grid, 9 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 304 | 0.83 | 0.93 | 45 | 9CR |
| 2 | 309 | 0.82 | 0.92 | 46 | 9CR |
| 3 | 520 | 0.81 | 0.87 | 40 | 9R3 |
| 4 | 369 | 0.81 | 0.89 | 36 | 9R3 |
| 5 | 522 | 0.65 | 0.77 | 49 | empty |
Interfaces
7 interfaces between chains.
- A–D · 1187 Ų buried · 15 hydrogen bonds · protein-protein
- H–L · 1164 Ų buried · 15 hydrogen bonds · protein-protein
- A–E · 693 Ų buried · 9 hydrogen bonds · protein-protein
- H–G · 583 Ų buried · 8 hydrogen bonds · protein-protein
- D–F · 559 Ų buried · 5 hydrogen bonds · protein-protein
Compared structures
- 6A5Z · Crystal structure of human FXR/RXR-LBD heterodimer bound to HNC180 and 9cRA and SRC1 · 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 P19793
- Every structure of UniProt B5MCN7
- Elsewhere: RCSB PDB 6A5Z · PDBe 6A5Z · UniProt Q96RI1 · UniProt P19793 · UniProt B5MCN7
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