Research workbench
Rational conversion of substrate and product specificity in a monoterpene synthase. structural insights into the molecular basis of rapid evolution.
Analyse Rational conversion of substrate and product specificity in a monoterpene… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 2J5C
- Type
- protein
- Length
- 976 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- 1,8-cineole synthase
- EC
- 4.2.3.-
- Pockets
- 15 · best druggability 0.77
Structure
x-ray diffraction · 2 distinct chains · 75% helix, 0% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | 1,8-cineole synthase (EC 4.2.3.-) | protein | 485 | 75% helix, 0% strand | — |
| B | 1,8-cineole synthase (EC 4.2.3.-) | protein | 491 | 75% helix, 0% strand | — |
Ligands and binding sites
- BME · Beta-mercaptoethanol · additive · 4 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
15 pockets found on a 1 Å grid, 8 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 783 | 0.77 | 0.81 | 67 | BME |
| 2 | 339 | 0.77 | 0.88 | 47 | empty |
| 3 | 327 | 0.77 | 0.88 | 44 | BME |
| 4 | 253 | 0.69 | 0.85 | 31 | empty |
| 5 | 443 | 0.68 | 0.80 | 47 | BME |
Interfaces
1 interface between chains.
- A–B · 681 Ų buried · 9 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 4 covalent (additive adduct).
Compared structures
- 2J5C · Rational conversion of substrate and product specificity in a monoterpene synthase.… · 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 2J5C · PDBe 2J5C
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