MolNFT v1 · #159787 · protein
Structure of spastin aaa domain (T692A mutant) in complex with a diaminotriazole-based inhibitor (crystal form a)
6P13: “Structure of spastin aaa domain (T692A mutant) in complex with a diaminotriazole-based inhibitor (crystal…”. X-ray diffraction, 2 ligands (NKY, SO4), 3 pockets (best druggability 0.75). MolNFT v1 #159787 on GenesisL1: 3D structure…
- PDB
- 6P13
- Type
- protein
- Length
- 280 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Spastin
- EC
- 5.6.1.1
- UniProt
- Q8I0P1
- Ligands
- NKY, SO4
- Pockets
- 3 · best druggability 0.75
Structure
x-ray diffraction · 1 distinct chain · 56% helix, 10% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| B | Spastin (EC 5.6.1.1) | protein | 280 | 56% helix, 10% strand | Q8I0P1 |
Ligands and binding sites
- NKY · 3-{[5-amino-1-(2-fluoro-6-methoxybenzene-1-carbonyl)-1H-1,2,4-triazol-3-yl]amino}-N-methylbenzamide · ligand · chains B
- SO4 · Sulfate ion · ion · chains B
- MPD · (4S)-2-methyl-2,4-pentanediol · additive · chains B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 64 | 0.75 | 0.98 | 20 | empty |
| 2 | 190 | 0.51 | 0.77 | 29 | NKY |
| 3 | 90 | 0.42 | 0.78 | 18 | empty |
Compared structures
- 6P13 · Structure of spastin AAA domain (T692A mutant) in complex with a diaminotriazole-based… · the same entry in another collection · chain B against B, TM-score 1.00
- Q8I0P1 · AlphaFold monomer V2.0 prediction for spastin (Q8I0P1) · a predicted model of the same protein · chain B against A, TM-score 0.94
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 Q8I0P1
- Elsewhere: RCSB PDB 6P13 · PDBe 6P13 · UniProt Q8I0P1
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.