MolNFT v1 · #31751 · protein
Human nuclear receptor-ligand complex 2
2B50 · Peroxisome proliferator activated receptor delta: “Human nuclear receptor-ligand complex 2”. X-ray diffraction, 3 ligands (B7G, VCA, CA), 6 pockets (best druggability 0.84). MolNFT v1 #31751 on GenesisL1: 3D structure, binding sites…
- PDB
- 2B50
- Type
- protein
- Length
- 524 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Peroxisome proliferator activated receptor delta
- UniProt
- Q03181
- Ligands
- B7G, VCA, CA
- Pockets
- 6 · best druggability 0.84
Structure
x-ray diffraction · 2 distinct chains · 70% helix, 5% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Peroxisome proliferator activated receptor delta | protein | 261 | 70% helix, 5% strand | Q03181 |
| B | Peroxisome proliferator activated receptor delta | protein | 263 | 70% helix, 5% strand | Q03181 |
Ligands and binding sites
- B7G · heptyl beta-D-glucopyranoside · ligand · 2 copies · chains A, B
- VCA · Vaccenic acid · ligand · 2 copies · chains A, B
- CA · Calcium ion · metal · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 430 | 0.84 | 0.91 | 48 | VCA |
| 2 | 450 | 0.83 | 0.89 | 45 | VCA |
| 3 | 425 | 0.73 | 0.83 | 44 | B7G |
| 4 | 109 | 0.45 | 0.78 | 16 | empty |
| 5 | 63 | 0.34 | 0.77 | 16 | empty |
Interfaces
1 interface between chains.
- A–B · 762 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 2B50 · Human Nuclear Receptor-Ligand Complex 2 · 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 Q03181
- Elsewhere: RCSB PDB 2B50 · PDBe 2B50 · UniProt Q03181
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