MolNFT v2 · #136585 · protein
Crystal structure of Fe-CAO1
5U8X · Carotenoid oxygenase 1: “Crystal structure of Fe-CAO1”. X-ray diffraction at 2.165, 3 ligands (BEZ, FE2, CL), 20 pockets (best druggability 0.88). MolNFT v2 #136585 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 5U8X
- Type
- protein
- Length
- 1,991 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v2 / PDB Bank
- Contract
- 0xd58B01f6C18086e5202cdC5D7Ad3E41790360102
- Owner
- 0xF4e1AA6f26B7DA48EeAD9B24a97927303eeA07b8
- Resolution
- 2.165
- Source
- Neurospora crassa OR74A
- Molecule
- Carotenoid oxygenase 1
- UniProt
- Q7S860
- Ligands
- BEZ, FE2, CL
- Pockets
- 20 · best druggability 0.88
Structure
x-ray diffraction · resolution 2.165 · 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
- BEZ · Benzoic acid · ligand · 3 copies · chains 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
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 13 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1081 | 0.88 | 0.89 | 143 | empty |
| 2 | 439 | 0.84 | 0.91 | 66 | empty |
| 3 | 739 | 0.84 | 0.88 | 96 | empty |
| 4 | 339 | 0.83 | 0.93 | 72 | empty |
| 5 | 483 | 0.83 | 0.90 | 69 | empty |
Interfaces
4 interfaces between chains.
- B–C · 1517 Ų buried · 35 hydrogen bonds · protein-protein
- A–D · 1514 Ų buried · 36 hydrogen bonds · protein-protein
- A–B · 385 Ų buried · 3 hydrogen bonds · protein-protein
- C–D · 377 Ų buried · 2 hydrogen bonds · protein-protein
Compared structures
- 5U8X · Crystal structure of fe-CAO1 · the same entry in another collection · chain D against D, 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 5U8X · PDBe 5U8X · UniProt Q7S860
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