Research workbench
Human cationic trypsin complexed with bovine pancreatic trypsin inhibitor (bpti)
Analyse Human cationic trypsin complexed with bovine pancreatic trypsin inhibitor (bpti) in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 2RA3
- Type
- protein
- Length
- 562 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Trypsin-1; Pancreatic trypsin inhibitor
- EC
- 3.4.21.4
- UniProt
- P07477, P00974
- Ligands
- CA, SO4
- Pockets
- 5 · best druggability 0.51
Structure
x-ray diffraction · 3 distinct chains · 15% helix, 33% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Trypsin-1 (EC 3.4.21.4) | protein | 224 | 11% helix, 36% strand | P07477 |
| I | Pancreatic trypsin inhibitor | protein | 58 | 21% helix, 28% strand | P00974 |
| C | Pancreatic trypsin inhibitor | protein | 56 | 27% helix, 25% strand | P00974 |
Ligands and binding sites
- CA · Calcium ion · metal · 2 copies · chains A, B
- SO4 · Sulfate ion · ion · 24 copies · chains A, C, B, I
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 228 | 0.51 | 0.76 | 36 | empty |
| 2 | 76 | 0.39 | 0.79 | 17 | empty |
| 3 | 80 | 0.30 | 0.72 | 19 | SO4 |
| 4 | 62 | 0.28 | 0.73 | 16 | SO4 |
| 5 | 61 | 0.27 | 0.73 | 16 | SO4 |
Interfaces
3 interfaces between chains.
- A–C · 732 Ų buried · 16 hydrogen bonds · protein-protein
- B–I · 720 Ų buried · 16 hydrogen bonds · protein-protein
- A–B · 491 Ų buried · 7 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 16 disulfide (disulfide).
Compared structures
- 2RA3 · Human cationic trypsin complexed with bovine pancreatic trypsin inhibitor (BPTI) · the same entry in another collection · chain A against A, TM-score 1.00
- P07477 · AlphaFold monomer V2.0 prediction for trypsin-1 (P07477) · a predicted model of the same protein · chain A against A, TM-score 1.00
- P00974 · AlphaFold monomer V2.0 prediction for pancreatic trypsin inhibitor (P00974) · a predicted model of the same protein · chain I against A, TM-score 0.96
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 P07477
- Every structure of UniProt P00974
- Elsewhere: RCSB PDB 2RA3 · PDBe 2RA3 · UniProt P07477 · UniProt P00974
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