MolNFT v1 · #172809 · protein
Crystal structure of HEPN(R102A) toxin
7AE8 · Hepn toxin: “Crystal structure of HEPN(R102A) toxin”. X-ray diffraction, 6 pockets (best druggability 0.46). MolNFT v1 #172809 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 7AE8
- Type
- protein
- Length
- 592 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Hepn toxin
- UniProt
- A0A0B0QJR1
- Pockets
- 6 · best druggability 0.46
Structure
x-ray diffraction · 4 distinct chains · 82% helix, 0% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Hepn toxin | protein | 152 | 82% helix, 0% strand | A0A0B0QJR1 |
| B | Hepn toxin | protein | 150 | 83% helix, 0% strand | A0A0B0QJR1 |
| C | Hepn toxin | protein | 142 | 81% helix, 0% strand | A0A0B0QJR1 |
| D | Hepn toxin | protein | 148 | 83% helix, 0% strand | A0A0B0QJR1 |
Ligands and binding sites
- ACT · Acetate ion · additive · 3 copies · chains A, B, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 0 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 122 | 0.46 | 0.78 | 20 | empty |
| 2 | 92 | 0.45 | 0.80 | 22 | ACT |
| 3 | 118 | 0.45 | 0.77 | 23 | ACT |
| 4 | 188 | 0.43 | 0.73 | 29 | empty |
| 5 | 100 | 0.43 | 0.78 | 21 | ACT |
Interfaces
4 interfaces between chains.
- C–D · 1244 Ų buried · 17 hydrogen bonds · protein-protein
- A–B · 1192 Ų buried · 19 hydrogen bonds · protein-protein
- A–C · 283 Ų buried · 4 hydrogen bonds · protein-protein
- A–D · 77 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 7AE8 · Crystal structure of HEPN(R102A) toxin · 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 A0A0B0QJR1
- Elsewhere: RCSB PDB 7AE8 · PDBe 7AE8 · UniProt A0A0B0QJR1
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