MolNFT v1 · #47304 · protein
The structure of chagasin in complex with a cysteine protease clarifies the binding mode and evolution of a new inhibitor family
2OUL · Falcipain 2: “The structure of chagasin in complex with a cysteine protease clarifies the binding mode and evolution of a…”. X-ray diffraction, 2 pockets (best druggability 0.52). MolNFT v1 #47304 on GenesisL1: 3D structure, binding…
- PDB
- 2OUL
- Type
- protein
- Length
- 348 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Falcipain 2; Chagasin
- EC
- 3.4.22.-
- UniProt
- Q9N6S8, Q966X9
- Pockets
- 2 · best druggability 0.52
Structure
x-ray diffraction · 2 distinct chains · 19% helix, 33% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Falcipain 2 (EC 3.4.22.-) | protein | 241 | 25% helix, 24% strand | Q9N6S8 |
| B | Chagasin | protein | 107 | 6% helix, 51% strand | Q966X9 |
Pockets
2 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 127 | 0.52 | 0.81 | 26 | empty |
| 2 | 59 | 0.27 | 0.73 | 18 | empty |
Interfaces
1 interface between chains.
- A–B · 1005 Ų buried · 12 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 4 disulfide (disulfide).
Compared structures
- 2OUL · The Structure of Chagasin in Complex with a Cysteine Protease Clarifies the Binding Mode… · the same entry in another collection · chain A against A, TM-score 1.00
- Q966X9 · AlphaFold monomer V2.0 prediction for chagasin (Q966X9) · a predicted model of the same protein · chain B against A, TM-score 0.98
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 Q9N6S8
- Every structure of UniProt Q966X9
- Elsewhere: RCSB PDB 2OUL · PDBe 2OUL · UniProt Q9N6S8 · UniProt Q966X9
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