MolNFT v1 · #106207 · protein
Crystal structure of RPE65 in complex with emixustat and palmitate
4RSC · Retinoid isomerohydrolase: “Crystal structure of RPE65 in complex with emixustat and palmitate”. X-ray diffraction, 3 ligands (PLM, A3V, FE2), 7 pockets (best druggability 0.85). MolNFT v1 #106207 on GenesisL1: 3D structure, binding…
- PDB
- 4RSC
- Type
- protein
- Length
- 1,009 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Retinoid isomerohydrolase
- EC
- 3.1.1.64
- UniProt
- Q28175
- Ligands
- PLM, A3V, FE2
- Pockets
- 7 · best druggability 0.85
Structure
x-ray diffraction · 2 distinct chains · 10% helix, 45% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Retinoid isomerohydrolase (EC 3.1.1.64) | protein | 504 | 10% helix, 45% strand | Q28175 |
| B | Retinoid isomerohydrolase (EC 3.1.1.64) | protein | 505 | 10% helix, 45% strand | Q28175 |
Ligands and binding sites
- PLM · Palmitic acid · ligand · 2 copies · chains A, B
- A3V · (1R)-3-amino-1-[3-(cyclohexylmethoxy)phenyl]propan-1-ol · ligand · 2 copies · chains A, B
- FE2 · Fe (II) ion · metal · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 451 | 0.85 | 0.91 | 70 | PLM, A3V |
| 2 | 497 | 0.84 | 0.90 | 71 | PLM, A3V |
| 3 | 643 | 0.79 | 0.84 | 62 | empty |
| 4 | 475 | 0.78 | 0.86 | 52 | empty |
| 5 | 336 | 0.57 | 0.76 | 47 | empty |
Interfaces
1 interface between chains.
- A–B · 1631 Ų buried · 32 hydrogen bonds · protein-protein
Compared structures
- 4RSC · Crystal structure of RPE65 in complex with emixustat and palmitate · the same entry in another collection · chain A against A, TM-score 1.00
- Q28175 · AlphaFold monomer V2.0 prediction for retinoid isomerohydrolase (Q28175) · a predicted model of the same protein · chain B 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 Q28175
- Elsewhere: RCSB PDB 4RSC · PDBe 4RSC · UniProt Q28175
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