MolNFT v1 · #158595 · protein
Structure of spastin aaa domain in complex with a quinazoline-based inhibitor
6NYV: “Structure of spastin aaa domain in complex with a quinazoline-based inhibitor”. X-ray diffraction, 2 ligands (LBD, SO4), 3 pockets (best druggability 0.76). MolNFT v1 #158595 on GenesisL1: 3D structure, binding sites and pockets in…
- PDB
- 6NYV
- Type
- protein
- Length
- 283 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
- LBD, SO4
- Pockets
- 3 · best druggability 0.76
Structure
x-ray diffraction · 1 distinct chain · 57% helix, 10% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| B | Spastin (EC 5.6.1.1) | protein | 283 | 57% helix, 10% strand | Q8I0P1 |
Ligands and binding sites
- LBD · N-(3-tert-butyl-1H-pyrazol-5-yl)-2-[(2R)-2-methylpiperazin-1-yl]quinazolin-4-amine · 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, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 79 | 0.76 | 0.98 | 21 | empty |
| 2 | 185 | 0.51 | 0.77 | 28 | LBD |
| 3 | 106 | 0.50 | 0.81 | 20 | empty |
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 Q8I0P1
- Elsewhere: RCSB PDB 6NYV · PDBe 6NYV · UniProt Q8I0P1
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