MolNFT v1 · #136254 · protein
The crystal structure of human O-glcnacase in complex with thiamet-G
5UN9 · Protein O-glcnacase: “The crystal structure of human O-glcnacase in complex with thiamet-G”. X-ray diffraction, 1 ligand (NHT), 5 pockets (best druggability 0.81). MolNFT v1 #136254 on GenesisL1: 3D structure, binding sites and…
- PDB
- 5UN9
- Type
- protein
- Length
- 844 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Protein O-glcnacase
- EC
- 3.2.1.169, 3.2.1.-
- UniProt
- O60502
- Ligands
- NHT
- Pockets
- 5 · best druggability 0.81
Structure
x-ray diffraction · 2 distinct chains · 51% helix, 9% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Protein O-glcnacase (EC 3.2.1.169, 3.2.1.-) | protein | 418 | 50% helix, 9% strand | O60502 |
| B | Protein O-glcnacase (EC 3.2.1.169, 3.2.1.-) | protein | 426 | 51% helix, 9% strand | O60502 |
Ligands and binding sites
- NHT · (3ar,5r,6s,7r,7ar)-2-(ethylamino)-5-(hydroxymethyl)-5, 6,7,7A-tetrahydro-3AH-pyrano[3,2-d][1,3]thiazole-6,7-diol · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 921 | 0.81 | 0.83 | 77 | empty |
| 2 | 391 | 0.66 | 0.79 | 45 | NHT |
| 3 | 311 | 0.59 | 0.77 | 41 | NHT |
| 4 | 78 | 0.58 | 0.88 | 17 | empty |
| 5 | 80 | 0.50 | 0.84 | 25 | empty |
Interfaces
1 interface between chains.
- A–B · 3438 Ų buried · 31 hydrogen bonds · protein-protein
Compared structures
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 O60502
- Elsewhere: RCSB PDB 5UN9 · PDBe 5UN9 · UniProt O60502
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