MolNFT v1 · #166625 · protein + DNA
Engineered variant of I-onui meganuclease with improved thermostability and fully altered specificity targeting cholera toxin a subunit
6UW0 · I-onui-E-therm-bctxa: “Engineered variant of I-onui meganuclease with improved thermostability and fully altered specificity…”. X-ray diffraction, 1 ligand (CA), 15 pockets (best druggability 0.74). MolNFT v1 #166625 on GenesisL1…
- PDB
- 6UW0
- Type
- protein + DNA
- Length
- 696 residues
- Chains
- 6
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- I-onui-E-therm-bctxa; DNA (27-mer)
- Ligands
- CA
- Pockets
- 15 · best druggability 0.74
Structure
x-ray diffraction · 4 distinct chains · 50% helix, 22% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | I-onui-E-therm-bctxa | protein | 293 | 50% helix, 22% strand | — |
| B | I-onui-E-therm-bctxa | protein | 295 | 49% helix, 22% strand | — |
| C, E | DNA (27-mer) | dna | 27 | — | — |
| D, F | DNA (27-mer) | dna | 27 | — | — |
Ligands and binding sites
- CA · Calcium ion · metal · 5 copies · chains A, E, F, B, C, D
- EDO · 1,2-ethanediol · additive · 3 copies · chains A, E, F
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
15 pockets found on a 1 Å grid, 7 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 84 | 0.74 | 0.98 | 22 | empty |
| 2 | 67 | 0.72 | 0.98 | 22 | empty |
| 3 | 339 | 0.59 | 0.78 | 51 | empty |
| 4 | 229 | 0.59 | 0.80 | 30 | empty |
| 5 | 339 | 0.58 | 0.76 | 40 | empty |
Interfaces
7 interfaces between chains.
- A–F · 1576 Ų buried · 29 hydrogen bonds · protein-nucleic
- B–C · 1557 Ų buried · 34 hydrogen bonds · protein-nucleic
- A–E · 1514 Ų buried · 30 hydrogen bonds · protein-nucleic
- B–D · 1511 Ų buried · 34 hydrogen bonds · protein-nucleic
- C–D · 1283 Ų buried · 120 hydrogen bonds · nucleic-nucleic
Compared structures
- 6UW0 · Engineered variant of I-OnuI meganuclease with improved thermostability and fully altered… · 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
- Elsewhere: RCSB PDB 6UW0 · PDBe 6UW0
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