Research workbench
Crystal structure analysis of cruzain bound to a vinyl sulfone derived inhibitor (I)
Analyse Crystal structure analysis of cruzain bound to a vinyl sulfone derived… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 1F29
- Type
- protein
- Length
- 645 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Cruzain
- EC
- 3.4.22.-
- UniProt
- P25779
- Ligands
- VS1
- Pockets
- 1 · best druggability 0.31
Structure
x-ray diffraction · 1 distinct chain · 27% helix, 23% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C | Cruzain (EC 3.4.22.-) | protein | 215 | 27% helix, 23% strand | P25779 |
Ligands and binding sites
- VS1 · 3-[[N-[morpholin-N-yl]-carbonyl]-phenylalaninyl-amino]-5- phenyl-pentane-1-sulfonylbenzene · ligand · 3 copies · chains A, B, C
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 | 53 | 0.31 | 0.77 | 15 | empty |
Modifications
Observed in the structure: 9 disulfide, 3 covalent (disulfide, covalent ligand).
Compared structures
- 1F29 · Crystal structure analysis of cruzain bound to a vinyl sulfone derived inhibitor (I) · the same entry in another collection · chain A against A, TM-score 1.00
- P25779 · AlphaFold monomer V2.0 prediction for cruzipain (P25779) · a predicted model of the same protein · chain A against A, TM-score 0.99
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 P25779
- Elsewhere: RCSB PDB 1F29 · PDBe 1F29 · UniProt P25779
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