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Crystal structure of E-64 inhibited falcipain 2 from Plasmodium falciparum, strain 3D7
Analyse Crystal structure of E-64 inhibited falcipain 2 from Plasmodium falciparum… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 6JW9
- Type
- protein
- Length
- 482 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v2 / PDB Bank
- Contract
- 0xd58B01f6C18086e5202cdC5D7Ad3E41790360102
- Owner
- 0xF4e1AA6f26B7DA48EeAD9B24a97927303eeA07b8
- Resolution
- 3.5
- Source
- Plasmodium falciparum
- Molecule
- Cysteine protease falcipain-2
- EC
- 3.4.22.-
- UniProt
- Q8I6U4
- Ligands
- E64
- Pockets
- 4 · best druggability 0.79
Structure
x-ray diffraction · resolution 3.5 · 1 distinct chain · 25% helix, 25% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Cysteine protease falcipain-2 (EC 3.4.22.-) | protein | 241 | 25% helix, 25% strand | Q8I6U4 |
Ligands and binding sites
- E64 · N-[N-[1-hydroxycarboxyethyl-carbonyl]leucylamino-butyl]-guanidine · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 233 | 0.79 | 0.92 | 48 | empty |
| 2 | 141 | 0.62 | 0.85 | 18 | empty |
| 3 | 245 | 0.62 | 0.81 | 30 | empty |
| 4 | 244 | 0.53 | 0.76 | 27 | empty |
Interfaces
1 interface between chains.
- A–B · 598 Ų buried · 7 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 8 disulfide (disulfide).
Compared structures
- 6JW9 · Crystal structure of E-64 inhibited falcipain 2 from plasmodium falciparum, strain 3D7 · the same entry in another collection · 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 Q8I6U4
- Elsewhere: RCSB PDB 6JW9 · PDBe 6JW9 · UniProt Q8I6U4
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