Research workbench
Crystal structure of co-CAO1 in complex with resveratrol
Analyse Crystal structure of co-CAO1 in complex with resveratrol in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 5U90
- Type
- protein
- Length
- 1,992 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Carotenoid oxygenase 1
- UniProt
- Q7S860
- Ligands
- STL, CO
- Pockets
- 20 · best druggability 0.88
Structure
x-ray diffraction · 2 distinct chains · 8% helix, 37% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, D | Carotenoid oxygenase 1 | protein | 497 | 9% helix, 37% strand | Q7S860 |
| C | Carotenoid oxygenase 1 | protein | 501 | 8% helix, 38% strand | Q7S860 |
Ligands and binding sites
- STL · Resveratrol · ligand · 10 copies · chains A, B, C, D
- CO · Cobalt (II) ion · metal · 4 copies · chains A, B, C, D
- DMS · Dimethyl sulfoxide · additive · 10 copies · chains A, D, B, C
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 | 969 | 0.88 | 0.90 | 135 | DMS |
| 2 | 1117 | 0.88 | 0.89 | 146 | DMS |
| 3 | 565 | 0.84 | 0.89 | 76 | STL |
| 4 | 534 | 0.83 | 0.89 | 80 | STL |
| 5 | 538 | 0.83 | 0.89 | 68 | STL |
Interfaces
4 interfaces between chains.
- B–C · 1509 Ų buried · 34 hydrogen bonds · protein-protein
- A–D · 1509 Ų buried · 36 hydrogen bonds · protein-protein
- A–B · 380 Ų buried · 2 hydrogen bonds · protein-protein
- C–D · 364 Ų buried · 1 hydrogen bond · protein-protein
Compared structures
- 5U90 · Crystal structure of Co-CAO1 in complex with resveratrol · 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 5U90 · PDBe 5U90 · UniProt Q7S860
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