MolNFT v1 · #187102 · protein
Crystal structure of cruzain with gallinamide analog from 2-biaryl series
7S18 · Cruzipain: “Crystal structure of cruzain with gallinamide analog from 2-biaryl series”. X-ray diffraction, 1 ligand (83E), 1 pocket (best druggability 0.34). MolNFT v1 #187102 on GenesisL1: 3D structure, binding sites and pockets in…
- PDB
- 7S18
- Type
- protein
- Length
- 215 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Cruzipain
- EC
- 3.4.22.51
- UniProt
- P25779
- Ligands
- 83E
- Pockets
- 1 · best druggability 0.34
Structure
x-ray diffraction · 1 distinct chain · 23% helix, 24% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Cruzipain (EC 3.4.22.51) | protein | 215 | 23% helix, 24% strand | P25779 |
Ligands and binding sites
- 83E · N,N-dimethyl-L-valyl-L-leucyl-N-[(3S)-6-{(2S)-2-[([1, 1'-biphenyl]-4-yl)methyl]-3-methoxy-5-oxo-2,5-dihydro-1H-pyrrol-1-yl}-6-oxo-1-phenylhexan-3-yl]-L-leucinamide · ligand · chains A
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 | 60 | 0.34 | 0.77 | 13 | empty |
Modifications
Observed in the structure: 3 disulfide, 1 covalent (disulfide, 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 P25779
- Elsewhere: RCSB PDB 7S18 · PDBe 7S18 · UniProt P25779
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