MolNFT v1 · #46220 · protein
Crystal structure of the ligand-binding domains of the T.CASTANEUM (coleoptera) heterodimer ecrusp bound to ponasterone a
2NXX · Ultraspiracle (usp, NR2B4): “Crystal structure of the ligand-binding domains of the T.CASTANEUM (coleoptera) heterodimer ecrusp bound to…”. X-ray diffraction, 1 ligand (P1A), 20 pockets (best druggability 0.84). MolNFT v1 #46220 on…
- PDB
- 2NXX
- Type
- protein
- Length
- 1,838 residues
- Chains
- 8
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Ultraspiracle (usp, NR2B4); Ecdysone receptor (ecr, NRH1)
- UniProt
- A1JUG2, A1JUG3
- Ligands
- P1A
- Pockets
- 20 · best druggability 0.84
Structure
x-ray diffraction · 6 distinct chains · 60% helix, 2% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Ultraspiracle (usp, NR2B4) | protein | 224 | 57% helix, 2% strand | A1JUG2 |
| E, H | Ecdysone receptor (ecr, NRH1) | protein | 234 | 68% helix, 3% strand | A1JUG3 |
| B | Ultraspiracle (usp, NR2B4) | protein | 228 | 56% helix, 2% strand | A1JUG2 |
| F, G | Ecdysone receptor (ecr, NRH1) | protein | 233 | 66% helix, 3% strand | A1JUG3 |
| C | Ultraspiracle (usp, NR2B4) | protein | 225 | 56% helix, 2% strand | A1JUG2 |
| D | Ultraspiracle (usp, NR2B4) | protein | 227 | 56% helix, 2% strand | A1JUG2 |
Ligands and binding sites
- P1A · 2,3,14,20,22-pentahydroxycholest-7-en-6-one · ligand · 4 copies · chains E, F, G, H
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 14 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 280 | 0.84 | 0.95 | 40 | P1A |
| 2 | 265 | 0.84 | 0.95 | 33 | P1A |
| 3 | 264 | 0.84 | 0.95 | 33 | P1A |
| 4 | 266 | 0.83 | 0.94 | 32 | P1A |
| 5 | 488 | 0.69 | 0.79 | 48 | empty |
Interfaces
6 interfaces between chains.
- D–H · 1043 Ų buried · 11 hydrogen bonds · protein-protein
- A–E · 1039 Ų buried · 12 hydrogen bonds · protein-protein
- C–G · 1024 Ų buried · 9 hydrogen bonds · protein-protein
- B–F · 1023 Ų buried · 11 hydrogen bonds · protein-protein
- B–D · 306 Ų buried · 6 hydrogen bonds · protein-protein
Compared structures
- 2NXX · Crystal Structure of the Ligand-Binding Domains of the T.castaneum (Coleoptera)… · 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 A1JUG2
- Every structure of UniProt A1JUG3
- Elsewhere: RCSB PDB 2NXX · PDBe 2NXX · UniProt A1JUG2 · UniProt A1JUG3
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