MolNFT v1 · #2801 · protein
Beta-N-acetylhexosaminidase mutant D539A complexed with di-N-acetyl- beta-D-glucosamine (chitobiase)
1C7S: “Beta-N-acetylhexosaminidase mutant D539A complexed with di-N-acetyl- beta-D-glucosamine (chitobiase)”. X-ray diffraction, 2 ligands (NAG, SO4), 9 pockets (best druggability 0.76). MolNFT v1 #2801 on GenesisL1: 3D structure, binding…
- PDB
- 1C7S
- Type
- protein
- Length
- 858 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Beta-N-acetylhexosaminidase
- EC
- 3.2.1.52
- UniProt
- Q54468
- Ligands
- NAG, SO4
- Pockets
- 9 · best druggability 0.76
Structure
x-ray diffraction · 1 distinct chain · 29% helix, 22% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Beta-N-acetylhexosaminidase (EC 3.2.1.52) | protein | 858 | 29% helix, 22% strand | Q54468 |
Ligands and binding sites
- NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 2 copies · chains A
- SO4 · Sulfate ion · ion · 4 copies · 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, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 709 | 0.76 | 0.81 | 64 | NAG |
| 2 | 362 | 0.66 | 0.80 | 38 | empty |
| 3 | 135 | 0.51 | 0.80 | 19 | empty |
| 4 | 211 | 0.50 | 0.76 | 23 | empty |
| 5 | 76 | 0.38 | 0.78 | 17 | empty |
Modifications
Observed in the structure: 3 disulfide (disulfide).
Compared structures
- 1C7S · Beta-N-acetylhexosaminidase mutant D539A complexed with di-N-acetyl-beta-D-glucosamine… · the same entry in another collection · chain A against A, TM-score 1.00
- Q54468 · AlphaFold monomer V2.0 prediction for chitobiase (Q54468) · a predicted model of the same protein · 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 Q54468
- Elsewhere: RCSB PDB 1C7S · PDBe 1C7S · UniProt Q54468
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