Research workbench
Crystal structure of a binary complex between an engineered trypsin inhibitor and bovine trypsin
Analyse Crystal structure of a binary complex between an engineered trypsin inhibitor… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 2QYI
- Type
- protein
- Length
- 796 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Cationic trypsin; Chymotrypsin inhibitor 3
- UniProt
- P00760, P10822
- Ligands
- CA, NI
- Pockets
- 4 · best druggability 0.76
Structure
x-ray diffraction · 2 distinct chains · 7% helix, 37% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, C | Cationic trypsin | protein | 223 | 10% helix, 36% strand | P00760 |
| B, D | Chymotrypsin inhibitor 3 | protein | 175 | 3% helix, 38% strand | P10822 |
Ligands and binding sites
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 | 948 | 0.76 | 0.79 | 115 | empty |
| 2 | 80 | 0.51 | 0.84 | 23 | empty |
| 3 | 68 | 0.35 | 0.77 | 20 | empty |
| 4 | 61 | 0.27 | 0.73 | 20 | empty |
Interfaces
5 interfaces between chains.
- A–B · 1068 Ų buried · 28 hydrogen bonds · protein-protein
- C–D · 1020 Ų buried · 23 hydrogen bonds · protein-protein
- B–D · 274 Ų buried · 4 hydrogen bonds · protein-protein
- A–D · 185 Ų buried · 4 hydrogen bonds · protein-protein
- B–C · 51 Ų buried · 0 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 16 disulfide (disulfide).
Compared structures
- 2QYI · Crystal structure of a binary complex between an engineered trypsin inhibitor and Bovine… · the same entry in another collection · chain D against D, TM-score 1.00
- 1TNL · Prediction of novel serine protease inhibitors · a predicted model of the same protein · chain C against A, TM-score 1.00
- 1TNG · Prediction of novel serine protease inhibitors · a predicted model of the same protein · chain C against A, TM-score 1.00
- 1TNJ · Prediction of novel serine protease inhibitors · a predicted model of the same protein · chain C against A, TM-score 1.00
- 1TNI · Prediction of novel serine protease inhibitors · a predicted model of the same protein · chain C against A, TM-score 1.00
- 1TNK · Prediction of novel serine protease inhibitors · a predicted model of the same protein · chain C against A, TM-score 1.00
- 1TNH · Prediction of novel serine protease inhibitors · a predicted model of the same protein · chain C 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
- Every structure of UniProt P10822
- Elsewhere: RCSB PDB 2QYI · PDBe 2QYI · UniProt P00760 · UniProt P10822
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