MolNFT v1 · #59338 · protein
Crystal structure of ia-btad-actin complex
3BUZ · Iota toxin component ia: “Crystal structure of ia-btad-actin complex”. X-ray diffraction, 4 ligands (TAD, ATP, LAR), 9 pockets (best druggability 0.80). MolNFT v1 #59338 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 3BUZ
- Type
- protein
- Length
- 773 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Iota toxin component ia; Actin, alpha skeletal muscle
- UniProt
- Q46220, P68135
- Ligands
- TAD, ATP, LAR, CA
- Pockets
- 9 · best druggability 0.80
Structure
x-ray diffraction · 2 distinct chains · 37% helix, 25% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Iota toxin component ia | protein | 413 | 32% helix, 29% strand | Q46220 |
| B | Actin, alpha skeletal muscle | protein | 360 | 41% helix, 21% strand | P68135 |
Ligands and binding sites
- TAD · Beta-methylene-thiazole-4-carboxyamide-adenine dinucleotide · ligand · chains A
- ATP · Adenosine-5'-triphosphate · ligand · chains B
- LAR · Latrunculin A · ligand · chains B
- CA · Calcium ion · metal · chains B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
9 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1023 | 0.80 | 0.81 | 96 | TAD |
| 2 | 417 | 0.73 | 0.84 | 52 | ATP, LAR, CA |
| 3 | 324 | 0.58 | 0.77 | 39 | empty |
| 4 | 166 | 0.56 | 0.81 | 25 | empty |
| 5 | 203 | 0.51 | 0.77 | 27 | empty |
Interfaces
1 interface between chains.
- A–B · 936 Ų buried · 18 hydrogen bonds · protein-protein
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 Q46220
- Every structure of UniProt P68135
- Elsewhere: RCSB PDB 3BUZ · PDBe 3BUZ · UniProt Q46220 · UniProt P68135
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