MolNFT v1 · #81251 · protein
Saccharum officinarum canecystatin-1 in space group C2221
3UL5: “Saccharum officinarum canecystatin-1 in space group C2221”. X-ray diffraction, 1 ligand (NA), 2 pockets (best druggability 0.51). MolNFT v1 #81251 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 3UL5
- Type
- protein
- Length
- 325 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Canecystatin-1
- UniProt
- Q7Y0Q9
- Ligands
- NA
- Pockets
- 2 · best druggability 0.51
Structure
x-ray diffraction · 4 distinct chains · 22% helix, 54% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Canecystatin-1 | protein | 82 | 22% helix, 55% strand | Q7Y0Q9 |
| B | Canecystatin-1 | protein | 81 | 22% helix, 54% strand | Q7Y0Q9 |
| C | Canecystatin-1 | protein | 78 | 23% helix, 56% strand | Q7Y0Q9 |
| D | Canecystatin-1 | protein | 84 | 19% helix, 51% strand | Q7Y0Q9 |
Ligands and binding sites
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 227 | 0.51 | 0.75 | 26 | empty |
| 2 | 97 | 0.33 | 0.72 | 19 | empty |
Interfaces
6 interfaces between chains.
- A–B · 2216 Ų buried · 38 hydrogen bonds · protein-protein
- C–D · 2174 Ų buried · 38 hydrogen bonds · protein-protein
- A–C · 176 Ų buried · 4 hydrogen bonds · protein-protein
- A–D · 108 Ų buried · 1 hydrogen bond · protein-protein
- B–D · 94 Ų buried · 2 hydrogen bonds · protein-protein
Compared structures
- 3UL5 · Saccharum officinarum canecystatin-1 in space group C2221 · 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 Q7Y0Q9
- Elsewhere: RCSB PDB 3UL5 · PDBe 3UL5 · UniProt Q7Y0Q9
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