MolNFT v1 · #66323 · protein
Crystal structure of HCR/T complexed with GT2
3HMY · Tetanus toxin: “Crystal structure of HCR/T complexed with GT2”. X-ray diffraction, 2 ligands (SIA, SO4), 5 pockets (best druggability 0.52). MolNFT v1 #66323 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 3HMY
- Type
- protein
- Length
- 442 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Tetanus toxin
- EC
- 3.4.24.68
- UniProt
- P04958
- Ligands
- SIA, SO4
- Pockets
- 5 · best druggability 0.52
Structure
x-ray diffraction · 1 distinct chain · 7% helix, 45% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Tetanus toxin (EC 3.4.24.68) | protein | 442 | 7% helix, 45% strand | P04958 |
Ligands and binding sites
- SIA · N-acetyl-alpha-neuraminic acid · sugar · 3 copies · chains A
- SO4 · Sulfate ion · ion · 4 copies · chains A
- GOL · Glycerol · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 161 | 0.52 | 0.79 | 22 | empty |
| 2 | 123 | 0.39 | 0.75 | 22 | empty |
| 3 | 57 | 0.36 | 0.79 | 13 | empty |
| 4 | 79 | 0.36 | 0.76 | 22 | empty |
| 5 | 52 | 0.28 | 0.75 | 14 | empty |
Modifications
Observed in the structure: 1 disulfide (disulfide).
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 P04958
- Elsewhere: RCSB PDB 3HMY · PDBe 3HMY · UniProt P04958
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