Research workbench
Lactobacillus reuteri N-terminally truncated glucansucrase GTF180 in orthorhombic apo-form
Analyse Lactobacillus reuteri N-terminally truncated glucansucrase GTF180 in… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4AYG
- Type
- protein
- Length
- 2,055 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Glucansucrase
- EC
- 2.4.1.5
- UniProt
- Q5SBN3
- Ligands
- CA, SO4
- Pockets
- 15 · best druggability 0.80
Structure
x-ray diffraction · 2 distinct chains · 25% helix, 21% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Glucansucrase (EC 2.4.1.5) | protein | 1028 | 25% helix, 21% strand | Q5SBN3 |
| B | Glucansucrase (EC 2.4.1.5) | protein | 1027 | 25% helix, 21% strand | Q5SBN3 |
Ligands and binding sites
- CA · Calcium ion · metal · 2 copies · chains A, B
- SO4 · Sulfate ion · ion · 21 copies · chains A, B
- GOL · Glycerol · additive · 55 copies · chains A, B
- ACY · Acetic acid · additive · 13 copies · chains A, B
- IPA · Isopropyl alcohol · additive · 2 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, 7 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1092 | 0.80 | 0.81 | 77 | GOL |
| 2 | 1064 | 0.80 | 0.81 | 82 | GOL, ACY |
| 3 | 794 | 0.79 | 0.83 | 94 | GOL |
| 4 | 785 | 0.78 | 0.82 | 90 | GOL, ACY |
| 5 | 208 | 0.69 | 0.87 | 40 | GOL, SO4 |
Interfaces
1 interface between chains.
- A–B · 543 Ų buried · 8 hydrogen bonds · protein-protein
Compared structures
- 4AYG · Lactobacillus reuteri N-terminally truncated glucansucrase GTF180 in orthorhombic apo-form · 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 Q5SBN3
- Elsewhere: RCSB PDB 4AYG · PDBe 4AYG · UniProt Q5SBN3
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