MolNFT v1 · #48538 · protein
Crystal structure of the mutb E254Q mutant in complex with the substrate sucrose
2PWE · Sucrose isomerase: “Crystal structure of the mutb E254Q mutant in complex with the substrate sucrose”. X-ray diffraction, 3 ligands (GLC, FRU, CA), 10 pockets (best druggability 0.77). MolNFT v1 #48538 on GenesisL1: 3D structure…
- PDB
- 2PWE
- Type
- protein
- Length
- 1,112 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Sucrose isomerase
- EC
- 5.4.99.11
- UniProt
- Q2PS28
- Ligands
- GLC, FRU, CA
- Pockets
- 10 · best druggability 0.77
Structure
x-ray diffraction · 1 distinct chain · 33% helix, 19% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Sucrose isomerase (EC 5.4.99.11) | protein | 556 | 33% helix, 19% strand | Q2PS28 |
Ligands and binding sites
- GLC · alpha-D-glucopyranose · sugar · 2 copies · chains A, B
- FRU · beta-D-fructofuranose · sugar · 2 copies · chains A, B
- CA · Calcium ion · metal · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
10 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 96 | 0.77 | 0.98 | 21 | GLC, FRU |
| 2 | 103 | 0.77 | 0.97 | 22 | GLC, FRU |
| 3 | 249 | 0.58 | 0.79 | 24 | empty |
| 4 | 207 | 0.55 | 0.78 | 27 | empty |
| 5 | 171 | 0.46 | 0.75 | 24 | empty |
Interfaces
1 interface between chains.
- A–B · 226 Ų buried · 4 hydrogen bonds · protein-protein
Compared structures
- 2PWE · Crystal structure of the MutB E254Q mutant in complex with the substrate sucrose · 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 Q2PS28
- Elsewhere: RCSB PDB 2PWE · PDBe 2PWE · UniProt Q2PS28
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