Research workbench
Crystal structure of ia-adpr-actin complex
Analyse Crystal structure of ia-adpr-actin complex in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4H0T
- Type
- protein
- Length
- 772 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Iota toxin component ia; Actin, alpha skeletal muscle
- EC
- 2.4.2.31
- UniProt
- Q46220, P68135
- Ligands
- AR6, LAR, ATP, CA, PO4
- Pockets
- 7 · best druggability 0.80
Structure
x-ray diffraction · 2 distinct chains · 40% helix, 24% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Iota toxin component ia (EC 2.4.2.31) | protein | 414 | 37% helix, 28% strand | Q46220 |
| B | Actin, alpha skeletal muscle | protein | 358 | 44% helix, 20% strand | P68135 |
Ligands and binding sites
- AR6 · [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl [hydroxy-[[(2R,3S,4R,5S)-3,4,5-trihydroxyoxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate · ligand · chains A, B
- LAR · Latrunculin A · ligand · chains B
- ATP · Adenosine-5'-triphosphate · ligand · chains B
- CA · Calcium ion · metal · chains B
- PO4 · Phosphate ion · ion · chains A
- EDO · 1,2-ethanediol · additive · 18 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1076 | 0.80 | 0.82 | 101 | EDO, AR6 |
| 2 | 399 | 0.75 | 0.85 | 56 | CA, LAR, ATP, EDO |
| 3 | 442 | 0.64 | 0.78 | 51 | empty |
| 4 | 316 | 0.59 | 0.77 | 36 | EDO |
| 5 | 61 | 0.46 | 0.84 | 17 | PO4 |
Interfaces
1 interface between chains.
- A–B · 851 Ų buried · 16 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 1 covalent (covalent ligand).
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 4H0T · PDBe 4H0T · UniProt Q46220 · UniProt P68135
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