MolNFT v1 · #138832 · protein
Crystal structure of bifunctional kunitz type trypsin /amylase inhibitor (amtin) from the tubers of alocasia macrorrhiza
5WVX · TRYPSIN/CHYMOTRYPSIN inhibitor: “Crystal structure of bifunctional kunitz type trypsin /amylase inhibitor (amtin) from the tubers of alocasia…”. X-ray diffraction, 1 ligand (NGA), 4 pockets (best druggability 0.78). MolNFT v1…
- PDB
- 5WVX
- Type
- protein
- Length
- 310 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- TRYPSIN/CHYMOTRYPSIN inhibitor
- UniProt
- P35812
- Ligands
- NGA
- Pockets
- 4 · best druggability 0.78
Structure
x-ray diffraction · 2 distinct chains · 0% helix, 36% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | TRYPSIN/CHYMOTRYPSIN inhibitor | protein | 157 | 0% helix, 35% strand | P35812 |
| B | TRYPSIN/CHYMOTRYPSIN inhibitor | protein | 153 | 0% helix, 37% strand | P35812 |
Ligands and binding sites
- NGA · 2-acetamido-2-deoxy-beta-D-galactopyranose · sugar · 2 copies · chains A, B
- CIT · Citric acid · additive · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 97 | 0.78 | 0.97 | 32 | empty |
| 2 | 61 | 0.72 | 0.98 | 23 | empty |
| 3 | 216 | 0.48 | 0.75 | 32 | empty |
| 4 | 75 | 0.29 | 0.72 | 16 | empty |
Interfaces
1 interface between chains.
- A–B · 689 Ų buried · 5 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 disulfide, 2 glycan (disulfide, O-glycosylation).
Compared structures
- 5WVX · Crystal Structure of bifunctional Kunitz type Trypsin /amylase inhibitor (AMTIN) from the… · the same entry in another collection · chain A against A, TM-score 1.00
- P35812 · AlphaFold monomer V2.0 prediction for TRYPSIN/CHYMOTRYPSIN inhibitor (P35812) · a predicted model of the same protein · chain B against A, TM-score 0.95
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 P35812
- Elsewhere: RCSB PDB 5WVX · PDBe 5WVX · UniProt P35812
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