MolNFT v1 · #6095 · protein
Crystal structure analysis of cruzain bound to a vinyl sulfone derived inhibitor (II)
1F2A: “Crystal structure analysis of cruzain bound to a vinyl sulfone derived inhibitor (II)”. X-ray diffraction, 1 ligand (VS2). MolNFT v1 #6095 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 1F2A
- Type
- protein
- Length
- 215 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Cruzain
- EC
- 3.4.22.-
- UniProt
- P25779
- Ligands
- VS2
Structure
x-ray diffraction · 1 distinct chain · 28% helix, 23% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Cruzain (EC 3.4.22.-) | protein | 215 | 28% helix, 23% strand | P25779 |
Ligands and binding sites
- VS2 · 3-[N-[benzyloxycarbonyl]-phenylalaninyl-amino]-5-phenyl-pentane-1-sulfonylmethylbenzene · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Modifications
Observed in the structure: 3 disulfide, 1 covalent (disulfide, covalent ligand).
Compared structures
- 1F2A · Crystal structure analysis of cruzain bound to a vinyl sulfone derived inhibitor (II) · 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 1F2A · PDBe 1F2A · UniProt P25779
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