MolNFT v1 · #114512 · protein
Crystal structure of bacillus licheniformis trehalose-6-phosphate hydrolase (trea)
5BRQ · Glycoside hydrolase family 13: “Crystal structure of bacillus licheniformis trehalose-6-phosphate hydrolase (trea)”. X-ray diffraction, 1 ligand (MG), 20 pockets (best druggability 0.81). MolNFT v1 #114512 on GenesisL1: 3D…
- PDB
- 5BRQ
- Type
- protein
- Length
- 2,220 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Glycoside hydrolase family 13
- EC
- 3.2.1.93
- UniProt
- Q65MI2
- Ligands
- MG
- Pockets
- 20 · best druggability 0.81
Structure
x-ray diffraction · 1 distinct chain · 34% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D | Glycoside hydrolase family 13 (EC 3.2.1.93) | protein | 555 | 34% helix, 18% strand | Q65MI2 |
Ligands and binding sites
- MG · Magnesium ion · metal · 4 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 9 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 765 | 0.81 | 0.84 | 48 | empty |
| 2 | 460 | 0.79 | 0.87 | 44 | empty |
| 3 | 428 | 0.78 | 0.87 | 39 | empty |
| 4 | 512 | 0.75 | 0.83 | 47 | empty |
| 5 | 676 | 0.74 | 0.80 | 59 | empty |
Interfaces
5 interfaces between chains.
- B–C · 829 Ų buried · 4 hydrogen bonds · protein-protein
- A–D · 753 Ų buried · 7 hydrogen bonds · protein-protein
- B–D · 713 Ų buried · 6 hydrogen bonds · protein-protein
- A–B · 93 Ų buried · 0 hydrogen bonds · protein-protein
- A–C · 79 Ų buried · 1 hydrogen bond · protein-protein
Compared structures
- 5BRQ · Crystal structure of Bacillus licheniformis trehalose-6-phosphate hydrolase (TreA) · 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 Q65MI2
- Elsewhere: RCSB PDB 5BRQ · PDBe 5BRQ · UniProt Q65MI2
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