MolNFT v1 · #92753 · protein
Crystal structure of the mutb F164L mutant from crystals soaked with trehalulose
4GI9 · Sucrose isomerase: “Crystal structure of the mutb F164L mutant from crystals soaked with trehalulose”. X-ray diffraction, 1 ligand (CA), 9 pockets (best druggability 0.78). MolNFT v1 #92753 on GenesisL1: 3D structure, binding sites…
- PDB
- 4GI9
- Type
- protein
- Length
- 1,109 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
- CA
- Pockets
- 9 · best druggability 0.78
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 | 554 | 35% helix, 18% strand | Q2PS28 |
| B | Sucrose isomerase (EC 5.4.11.99) | protein | 555 | 34% helix, 18% strand | Q2PS28 |
Ligands and binding sites
- CA · Calcium ion · metal · 2 copies · chains A, B
- GOL · Glycerol · additive · 3 copies · chains A, B
- TRS · 2-amino-2-hydroxymethyl-propane-1,3-diol · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
9 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 115 | 0.78 | 0.97 | 27 | TRS, GOL |
| 2 | 108 | 0.78 | 0.98 | 20 | GOL |
| 3 | 50 | 0.72 | 0.99 | 15 | empty |
| 4 | 312 | 0.59 | 0.78 | 36 | empty |
| 5 | 209 | 0.58 | 0.80 | 25 | empty |
Interfaces
1 interface between chains.
- A–B · 226 Ų buried · 6 hydrogen bonds · protein-protein
Compared structures
- 4GI9 · Crystal structure of the MUTB F164L mutant from crystals soaked with Trehalulose · 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 4GI9 · PDBe 4GI9 · UniProt Q2PS28
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