Research workbench
TRYPSIN:BBI complex
Analyse TRYPSIN:BBI complex in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 1TX6
- Type
- protein
- Length
- 1,116 residues
- Chains
- 6
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Trypsin; Bowman-birk type trypsin inhibitor
- UniProt
- P00761, P12940
- Ligands
- CA
- Pockets
- 9 · best druggability 0.83
Structure
x-ray diffraction · 3 distinct chains · 5% helix, 33% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D | Trypsin | protein | 223 | 10% helix, 36% strand | P00761 |
| I | Bowman-birk type trypsin inhibitor | protein | 110 | 0% helix, 29% strand | P12940 |
| J | Bowman-birk type trypsin inhibitor | protein | 114 | 0% helix, 29% strand | P12940 |
Ligands and binding sites
- CA · Calcium ion · metal · 4 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
9 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1098 | 0.83 | 0.84 | 131 | empty |
| 2 | 1121 | 0.80 | 0.81 | 124 | empty |
| 3 | 72 | 0.50 | 0.84 | 20 | empty |
| 4 | 72 | 0.45 | 0.82 | 18 | empty |
| 5 | 68 | 0.44 | 0.82 | 17 | empty |
Interfaces
9 interfaces between chains.
- C–J · 1022 Ų buried · 22 hydrogen bonds · protein-protein
- A–I · 1022 Ų buried · 21 hydrogen bonds · protein-protein
- D–J · 823 Ų buried · 21 hydrogen bonds · protein-protein
- B–I · 790 Ų buried · 20 hydrogen bonds · protein-protein
- B–C · 545 Ų buried · 4 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 44 disulfide (disulfide).
Compared structures
- 1TX6 · trypsin:BBI complex · the same entry in another collection · chain J against J, TM-score 1.00
- P00761 · AlphaFold monomer V2.0 prediction for trypsin (P00761) · a predicted model of the same protein · chain A against A, TM-score 1.00
- P12940 · AlphaFold monomer V2.0 prediction for bowman-birk type trypsin inhibitor (P12940) · a predicted model of the same protein · chain J against A, TM-score 0.90
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 P00761
- Every structure of UniProt P12940
- Elsewhere: RCSB PDB 1TX6 · PDBe 1TX6 · UniProt P00761 · UniProt P12940
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