MolNFT v1 · #159788 · protein
Structure of spastin aaa domain (T692A mutant) in complex with a diaminotriazole-based inhibitor (crystal form B)
6P14: “Structure of spastin aaa domain (T692A mutant) in complex with a diaminotriazole-based inhibitor (crystal…”. X-ray diffraction, 2 ligands (NKY, SO4), 4 pockets (best druggability 0.56). MolNFT v1 #159788 on GenesisL1: 3D structure…
- PDB
- 6P14
- Type
- protein
- Length
- 265 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
- 4 · best druggability 0.56
Structure
x-ray diffraction · 1 distinct chain · 55% helix, 10% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Spastin (EC 5.6.1.1) | protein | 265 | 55% 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 A
- SO4 · Sulfate ion · ion · chains A
- MPD · (4S)-2-methyl-2,4-pentanediol · additive · 2 copies · chains A
- ACT · Acetate ion · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 78 | 0.56 | 0.87 | 18 | empty |
| 2 | 153 | 0.52 | 0.79 | 27 | empty |
| 3 | 183 | 0.51 | 0.77 | 26 | MPD, NKY |
| 4 | 72 | 0.36 | 0.77 | 12 | empty |
Compared structures
- 6P14 · Structure of spastin AAA domain (T692A mutant) in complex with a diaminotriazole-based… · the same entry in another collection · chain A against A, TM-score 1.00
- Q8I0P1 · AlphaFold monomer V2.0 prediction for spastin (Q8I0P1) · a predicted model of the same protein · chain A against A, TM-score 0.96
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 6P14 · PDBe 6P14 · UniProt Q8I0P1
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