MolNFT v1 · #106451 · protein
Crystal structure analysis of the dnpa-bounded NUR77 ligand binding domain
4RZG · Nuclear receptor subfamily 4 group a member 1: “Crystal structure analysis of the dnpa-bounded NUR77 ligand binding domain”. X-ray diffraction, 1 ligand (ZHN), 7 pockets (best druggability 0.61). MolNFT v1 #106451 on GenesisL1: 3D…
- PDB
- 4RZG
- Type
- protein
- Length
- 468 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Nuclear receptor subfamily 4 group a member 1
- UniProt
- P22736
- Ligands
- ZHN
- Pockets
- 7 · best druggability 0.61
Structure
x-ray diffraction · 2 distinct chains · 67% helix, 4% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| B | Nuclear receptor subfamily 4 group a member 1 | protein | 235 | 67% helix, 4% strand | P22736 |
| A | Nuclear receptor subfamily 4 group a member 1 | protein | 233 | 67% helix, 4% strand | P22736 |
Ligands and binding sites
- ZHN · pentyl (3,5-dihydroxy-2-nonanoylphenyl)acetate · ligand · chains A
- GOL · Glycerol · additive · 3 copies · chains B, A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 149 | 0.61 | 0.84 | 22 | GOL |
| 2 | 266 | 0.54 | 0.76 | 23 | empty |
| 3 | 170 | 0.48 | 0.77 | 26 | ZHN |
| 4 | 108 | 0.45 | 0.78 | 15 | GOL |
| 5 | 104 | 0.41 | 0.77 | 22 | empty |
Interfaces
1 interface between chains.
- B–A · 599 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 4RZG · Crystal Structure Analysis of the DNPA-bounded NUR77 Ligand binding Domain · the same entry in another collection · chain B against B, TM-score 1.00
- P22736 · AlphaFold monomer V2.0 prediction for nuclear receptor subfamily 4 group a member 1… · a predicted model of the same protein · chain B against A, TM-score 0.98
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 P22736
- Elsewhere: RCSB PDB 4RZG · PDBe 4RZG · UniProt P22736
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