MolNFT v1 · #153571 · protein
Human lxr-beta in complex with a ligand
6JIO · Oxysterols receptor lxr-beta: “Human lxr-beta in complex with a ligand”. X-ray diffraction, 1 ligand (BQ3), 10 pockets (best druggability 0.85). MolNFT v1 #153571 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 6JIO
- Type
- protein
- Length
- 970 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Oxysterols receptor lxr-beta
- UniProt
- P55055
- Ligands
- BQ3
- Pockets
- 10 · best druggability 0.85
Structure
x-ray diffraction · 4 distinct chains · 66% helix, 4% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Oxysterols receptor lxr-beta | protein | 244 | 66% helix, 4% strand | P55055 |
| B | Oxysterols receptor lxr-beta | protein | 242 | 64% helix, 4% strand | P55055 |
| C | Oxysterols receptor lxr-beta | protein | 237 | 68% helix, 4% strand | P55055 |
| D | Oxysterols receptor lxr-beta | protein | 247 | 66% helix, 3% strand | P55055 |
Ligands and binding sites
- BQ3 · tert-butyl 7-amino-3,4-dihydroisoquinoline-2(1H)-carboxylate · ligand · 2 copies · chains A, D
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 | 245 | 0.85 | 0.97 | 37 | BQ3 |
| 2 | 235 | 0.85 | 0.97 | 32 | BQ3 |
| 3 | 274 | 0.85 | 0.95 | 38 | empty |
| 4 | 241 | 0.84 | 0.96 | 43 | empty |
| 5 | 900 | 0.80 | 0.82 | 97 | empty |
Interfaces
4 interfaces between chains.
- B–D · 1028 Ų buried · 5 hydrogen bonds · protein-protein
- A–C · 1008 Ų buried · 7 hydrogen bonds · protein-protein
- A–B · 55 Ų buried · 0 hydrogen bonds · protein-protein
- B–C · 36 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
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 P55055
- Elsewhere: RCSB PDB 6JIO · PDBe 6JIO · UniProt P55055
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