Research workbench
Crystal structure of the complex of apopain with the tetrapeptide aldehyde inhibitor ac-devd-cho
Analyse Crystal structure of the complex of apopain with the tetrapeptide aldehyde… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 1PAU
- Type
- protein
- Length
- 235 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Apopain; ACE-asp-glu-val-asj
- EC
- 3.4.22.-
- UniProt
- P42574
- Ligands
- ACE
Structure
x-ray diffraction · 3 distinct chains · 30% helix, 27% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Apopain (EC 3.4.22.-) | protein | 140 | 29% helix, 31% strand | P42574 |
| B | Apopain (EC 3.4.22.-) | protein | 91 | 34% helix, 20% strand | P42574 |
| C | ACE-asp-glu-val-asj | protein | 4 | 0% helix, 50% strand | — |
Ligands and binding sites
- ACE · Acetyl group · ligand · chains B, C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Interfaces
3 interfaces between chains.
- A–B · 2144 Ų buried · 32 hydrogen bonds · protein-protein
- B–C · 413 Ų buried · 10 hydrogen bonds · protein-protein
- A–C · 220 Ų buried · 5 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 1 covalent, 1 modified (covalent ligand, nonstandard).
Compared structures
- 1PAU · Crystal structure of the complex of apopain with the tetrapeptide aldehyde inhibitor… · the same entry in another collection · chain B against B, TM-score 1.00
- P42574 · AlphaFold monomer V2.0 prediction for caspase-3 (P42574) · a predicted model of the same protein · chain A against A, TM-score 1.00
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 P42574
- Elsewhere: RCSB PDB 1PAU · PDBe 1PAU · UniProt P42574
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