MolNFT v1 · #20531 · protein
Crystal structure of the complex of caspase-3 with a phenyl-propyl- ketone inhibitor
1RHK: “Crystal structure of the complex of caspase-3 with a phenyl-propyl- ketone inhibitor”. X-ray diffraction, 1 ligand (ACE). MolNFT v1 #20531 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 1RHK
- Type
- protein
- Length
- 235 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Caspase-3; Acetyl-asp-glu-val-fpr
- EC
- 3.4.22.-
- UniProt
- P42574
- Ligands
- ACE
Structure
x-ray diffraction · 3 distinct chains · 29% helix, 26% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Caspase-3 (EC 3.4.22.-) | protein | 140 | 26% helix, 31% strand | P42574 |
| B | Caspase-3 (EC 3.4.22.-) | protein | 91 | 34% helix, 19% strand | P42574 |
| C | Acetyl-asp-glu-val-fpr | 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 · 2157 Ų buried · 33 hydrogen bonds · protein-protein
- B–C · 434 Ų buried · 10 hydrogen bonds · protein-protein
- A–C · 321 Ų buried · 6 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 1 covalent, 1 modified (covalent ligand, nonstandard).
Compared structures
- 1RHK · Crystal structure of the complex of caspase-3 with a phenyl-propyl-ketone inhibitor · the same entry in another collection · chain A against A, 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 1RHK · PDBe 1RHK · UniProt P42574
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.