MolNFT v1 · #1204 · protein
Bovine trypsin complexed to meta-cyano-benzylic inhibitor
1AUJ: “Bovine trypsin complexed to meta-cyano-benzylic inhibitor”. X-ray diffraction, 2 ligands (PPB, CA), 1 pocket (best druggability 0.36). MolNFT v1 #1204 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 1AUJ
- Type
- protein
- Length
- 223 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Trypsin
- EC
- 3.4.21.4
- UniProt
- P00760
- Ligands
- PPB, CA
- Pockets
- 1 · best druggability 0.36
Structure
x-ray diffraction · 1 distinct chain · 10% helix, 36% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Trypsin (EC 3.4.21.4) | protein | 223 | 10% helix, 36% strand | P00760 |
Ligands and binding sites
- PPB · 1-{[1-(2-amino-3-phenyl-propionyl)-pyrrolidine-2-carbonyl]-amino}-2-(3-cyano-phenyl)-ethaneboronic acid · ligand · chains A
- CA · Calcium ion · metal · 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 | 51 | 0.36 | 0.80 | 21 | PPB |
Modifications
Observed in the structure: 6 disulfide, 1 covalent (disulfide, covalent ligand).
Compared structures
- 1AUJ · Bovine trypsin complexed to meta-cyano-benzylic inhibitor · the same entry in another collection · chain A against A, TM-score 1.00
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 P00760
- Elsewhere: RCSB PDB 1AUJ · PDBe 1AUJ · UniProt P00760
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