MolNFT v1 · #92750 · protein
Crystal structure of the mutb F164L mutant in complex with glucose
4GI6 · Sucrose isomerase: “Crystal structure of the mutb F164L mutant in complex with glucose”. X-ray diffraction, 2 ligands (GLC, CA), 9 pockets (best druggability 0.80). MolNFT v1 #92750 on GenesisL1: 3D structure, binding sites and…
- PDB
- 4GI6
- Type
- protein
- Length
- 1,111 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Sucrose isomerase
- EC
- 5.4.11.99
- UniProt
- Q2PS28
- Ligands
- GLC, CA
- Pockets
- 9 · best druggability 0.80
Structure
x-ray diffraction · 2 distinct chains · 34% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Sucrose isomerase (EC 5.4.11.99) | protein | 556 | 34% helix, 18% strand | Q2PS28 |
| B | Sucrose isomerase (EC 5.4.11.99) | protein | 555 | 34% helix, 18% strand | Q2PS28 |
Ligands and binding sites
- GLC · alpha-D-glucopyranose · sugar · chains A
- CA · Calcium ion · metal · 2 copies · chains A, B
- GOL · Glycerol · additive · 8 copies · chains A, B
- TRS · 2-amino-2-hydroxymethyl-propane-1,3-diol · additive · chains B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
9 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 126 | 0.80 | 0.97 | 26 | GLC, GOL |
| 2 | 120 | 0.78 | 0.97 | 25 | TRS, GOL |
| 3 | 54 | 0.72 | 0.98 | 17 | empty |
| 4 | 51 | 0.71 | 0.99 | 16 | empty |
| 5 | 334 | 0.61 | 0.78 | 44 | empty |
Interfaces
1 interface between chains.
- A–B · 233 Ų buried · 5 hydrogen bonds · protein-protein
Compared structures
- 4GI6 · Crystal structure of the MUTB F164L mutant in complex with glucose · 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 4GI6 · PDBe 4GI6 · UniProt Q2PS28
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