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Crystal structure of 1,8-cineole synthase from streptomyces clavuligerus in complex with 2-fluoroneryl diphosphate
Analyse Crystal structure of 1,8-cineole synthase from streptomyces clavuligerus in… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 5NX6
- Type
- protein
- Length
- 610 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Pentalenene synthase
- EC
- 4.2.3.7
- UniProt
- B5GMG2
- Ligands
- LA6, 9D2, NDS, MG
- Pockets
- 8 · best druggability 0.80
Structure
x-ray diffraction · 1 distinct chain · 72% helix, 0% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Pentalenene synthase (EC 4.2.3.7) | protein | 305 | 72% helix, 0% strand | B5GMG2 |
Ligands and binding sites
- LA6 · (2E)-2-fluoro-3,7-dimethylocta-2,6-dien-1-yl trihydrogen diphosphate · ligand · 2 copies · chains A, B
- 9D2 · 2-ethyl-2-(hydroxymethyl)propane-1,3-diol · ligand · 2 copies · chains A, B
- NDS · Ethyl dimethyl ammonio propane sulfonate · ligand · 2 copies · chains A, B
- MG · Magnesium ion · metal · 4 copies · chains A, B
- GOL · Glycerol · additive · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
8 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 353 | 0.80 | 0.89 | 43 | LA6, MG |
| 2 | 429 | 0.79 | 0.87 | 48 | LA6, MG |
| 3 | 84 | 0.76 | 0.98 | 24 | empty |
| 4 | 97 | 0.43 | 0.79 | 17 | empty |
| 5 | 127 | 0.41 | 0.75 | 20 | empty |
Interfaces
1 interface between chains.
- A–B · 1149 Ų buried · 10 hydrogen bonds · protein-protein
Compared structures
- 5NX6 · Crystal structure of 1,8-cineole synthase from Streptomyces clavuligerus in complex with… · the same entry in another collection · chain A against A, TM-score 1.00
- B5GMG2 · AlphaFold monomer V2.0 prediction for 1,8-cineole synthase (B5GMG2) · a predicted model of the same protein · chain A against A, TM-score 0.98
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 B5GMG2
- Elsewhere: RCSB PDB 5NX6 · PDBe 5NX6 · UniProt B5GMG2
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