MolNFT v1 · #135771 · protein
Structure of fe-CAO1 in complex with beta-fluororesveratrol
5U8Z · Carotenoid oxygenase 1: “Structure of fe-CAO1 in complex with beta-fluororesveratrol”. X-ray diffraction, 3 ligands (83D, FE2, CL), 20 pockets (best druggability 0.88). MolNFT v1 #135771 on GenesisL1: 3D structure, binding sites and…
- PDB
- 5U8Z
- Type
- protein
- Length
- 1,991 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Carotenoid oxygenase 1
- UniProt
- Q7S860
- Ligands
- 83D, FE2, CL
- Pockets
- 20 · best druggability 0.88
Structure
x-ray diffraction · 2 distinct chains · 8% helix, 38% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, D | Carotenoid oxygenase 1 | protein | 497 | 8% helix, 38% strand | Q7S860 |
| C | Carotenoid oxygenase 1 | protein | 500 | 8% helix, 38% strand | Q7S860 |
Ligands and binding sites
- 83D · 5-[(Z)-2-fluoro-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol · ligand · 4 copies · chains A, B, C, D
- FE2 · Fe (II) ion · metal · 4 copies · chains A, B, C, D
- CL · Chloride ion · ion · 4 copies · chains A, B, C, D
- DMS · Dimethyl sulfoxide · additive · 2 copies · chains A, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 12 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 995 | 0.88 | 0.90 | 134 | empty |
| 2 | 1106 | 0.88 | 0.89 | 150 | empty |
| 3 | 485 | 0.84 | 0.90 | 71 | 83D |
| 4 | 532 | 0.84 | 0.89 | 77 | 83D |
| 5 | 548 | 0.83 | 0.89 | 73 | 83D, DMS |
Interfaces
4 interfaces between chains.
- B–C · 1510 Ų buried · 35 hydrogen bonds · protein-protein
- A–D · 1509 Ų buried · 37 hydrogen bonds · protein-protein
- C–D · 393 Ų buried · 2 hydrogen bonds · protein-protein
- A–B · 374 Ų buried · 2 hydrogen bonds · protein-protein
Compared structures
- 5U8Z · Structure of Fe-CAO1 in complex with beta-fluororesveratrol · 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 Q7S860
- Elsewhere: RCSB PDB 5U8Z · PDBe 5U8Z · UniProt Q7S860
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