MolNFT v1 · #31922 · protein
Human nuclear receptor-ligand complex 1
2BAW · Peroxisome proliferator activated receptor delta: “Human nuclear receptor-ligand complex 1”. X-ray diffraction, 2 ligands (B7G, VCA), 6 pockets (best druggability 0.82). MolNFT v1 #31922 on GenesisL1: 3D structure, binding sites and…
- PDB
- 2BAW
- Type
- protein
- Length
- 498 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
- Pockets
- 6 · best druggability 0.82
Structure
x-ray diffraction · 2 distinct chains · 68% helix, 5% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Peroxisome proliferator activated receptor delta | protein | 250 | 71% helix, 5% strand | Q03181 |
| B | Peroxisome proliferator activated receptor delta | protein | 248 | 65% 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
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 | 530 | 0.82 | 0.88 | 55 | VCA |
| 2 | 474 | 0.81 | 0.88 | 49 | VCA |
| 3 | 398 | 0.73 | 0.84 | 41 | B7G |
| 4 | 55 | 0.47 | 0.85 | 12 | empty |
| 5 | 93 | 0.44 | 0.79 | 12 | empty |
Interfaces
1 interface between chains.
- A–B · 777 Ų buried · 3 hydrogen bonds · protein-protein
Compared structures
- 2BAW · Human Nuclear Receptor-Ligand Complex 1 · 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 2BAW · PDBe 2BAW · UniProt Q03181
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