MolNFT v1 · #187863 · protein
Structure of the rieske non-heme iron oxygenase sxtt with beta- saxitoxinol bound
7SZH: “Structure of the rieske non-heme iron oxygenase sxtt with beta- saxitoxinol bound”. X-ray diffraction, 5 ligands (FES, D82, FE), 8 pockets (best druggability 0.84). MolNFT v1 #187863 on GenesisL1: 3D structure, binding sites and…
- PDB
- 7SZH
- Type
- protein
- Length
- 969 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Sxtt
- UniProt
- C3RVQ0
- Ligands
- FES, D82, FE, SO4, CL
- Pockets
- 8 · best druggability 0.84
Structure
x-ray diffraction · 3 distinct chains · 20% helix, 34% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Sxtt | protein | 323 | 20% helix, 35% strand | C3RVQ0 |
| B | Sxtt | protein | 327 | 20% helix, 33% strand | C3RVQ0 |
| C | Sxtt | protein | 319 | 21% helix, 33% strand | C3RVQ0 |
Ligands and binding sites
- FES · Fe2/s2 (inorganic) cluster · ligand · 3 copies · chains A, B, C
- D82 · beta-Saxitoxinol · ligand · 3 copies · chains A, B, C
- FE · Fe (III) ion · metal · 3 copies · chains A, B, C
- SO4 · Sulfate ion · ion · 6 copies · chains A, B, C
- CL · Chloride ion · ion · 2 copies · chains A
- GOL · Glycerol · additive · 22 copies · chains A, B, C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
8 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 186 | 0.84 | 0.98 | 33 | D82, FE |
| 2 | 175 | 0.83 | 0.98 | 31 | D82 |
| 3 | 380 | 0.82 | 0.90 | 42 | GOL, D82 |
| 4 | 81 | 0.54 | 0.85 | 21 | empty |
| 5 | 87 | 0.34 | 0.74 | 18 | empty |
Interfaces
3 interfaces between chains.
- A–C · 1134 Ų buried · 20 hydrogen bonds · protein-protein
- A–B · 1134 Ų buried · 20 hydrogen bonds · protein-protein
- B–C · 1114 Ų buried · 19 hydrogen bonds · protein-protein
Compared structures
- 7SZH · Structure of the Rieske Non-heme Iron Oxygenase SxtT with beta-saxitoxinol Bound · 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 C3RVQ0
- Elsewhere: RCSB PDB 7SZH · PDBe 7SZH · UniProt C3RVQ0
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