MolNFT v1 · #102721 · protein
Crystal structure of apocarotenoid oxygenase in the presence of triton X-100
4OU9 · Apocarotenoid-15,15'-oxygenase: “Crystal structure of apocarotenoid oxygenase in the presence of triton X-100”. X-ray diffraction, 2 ligands (FE2, CL), 19 pockets (best druggability 0.86). MolNFT v1 #102721 on GenesisL1: 3D…
- PDB
- 4OU9
- Type
- protein
- Length
- 1,920 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Apocarotenoid-15,15'-oxygenase
- EC
- 1.13.11.75
- UniProt
- P74334
- Ligands
- FE2, CL
- Pockets
- 19 · best druggability 0.86
Structure
x-ray diffraction · 2 distinct chains · 9% helix, 41% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Apocarotenoid-15,15'-oxygenase (EC 1.13.11.75) | protein | 481 | 8% helix, 41% strand | P74334 |
| C, D | Apocarotenoid-15,15'-oxygenase (EC 1.13.11.75) | protein | 479 | 9% helix, 42% strand | P74334 |
Ligands and binding sites
- FE2 · Fe (II) ion · metal · 4 copies · chains A, B, C, D
- CL · Chloride ion · ion · 2 copies · chains A, C, B, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
19 pockets found on a 1 Å grid, 13 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1130 | 0.86 | 0.87 | 100 | CL |
| 2 | 1135 | 0.86 | 0.87 | 100 | CL |
| 3 | 1045 | 0.86 | 0.86 | 81 | empty |
| 4 | 1163 | 0.84 | 0.85 | 80 | empty |
| 5 | 434 | 0.79 | 0.87 | 39 | empty |
Interfaces
3 interfaces between chains.
- A–C · 676 Ų buried · 9 hydrogen bonds · protein-protein
- B–D · 610 Ų buried · 8 hydrogen bonds · protein-protein
- A–B · 472 Ų buried · 5 hydrogen bonds · protein-protein
Compared structures
- 4OU9 · Crystal structure of apocarotenoid oxygenase in the presence of Triton X-100 · the same entry in another collection · chain D against D, TM-score 1.00
- P74334 · AlphaFold monomer V2.0 prediction for apocarotenoid-15,15'-oxygenase (P74334) · 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 P74334
- Elsewhere: RCSB PDB 4OU9 · PDBe 4OU9 · UniProt P74334
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