MolNFT v1 · #20413 · protein
Crystal structure of caspase-3 with a nicotinic acid aldehyde inhibitor
1RE1: “Crystal structure of caspase-3 with a nicotinic acid aldehyde inhibitor”. X-ray diffraction, 1 ligand (NA3), 1 pocket (best druggability 0.33). MolNFT v1 #20413 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 1RE1
- Type
- protein
- Length
- 231 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Caspase-3
- EC
- 3.4.22.-
- UniProt
- P42574
- Ligands
- NA3
- Pockets
- 1 · best druggability 0.33
Structure
x-ray diffraction · 2 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 |
Ligands and binding sites
- NA3 · (3S)-3-{[(5-bromopyridin-3-yl)carbonyl]amino}-4-oxobutanoic acid · ligand · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
1 pocket found on a 1 Å grid, 0 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 81 | 0.33 | 0.74 | 20 | NA3 |
Interfaces
1 interface between chains.
- A–B · 2107 Ų buried · 32 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 P42574
- Elsewhere: RCSB PDB 1RE1 · PDBe 1RE1 · UniProt P42574
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