MolNFT v1 · #109243 · protein
Human cationic trypsin G193R mutant in complex with bovine pancreatic trypsin inhibitor
4WWY · Trypsin-1: “Human cationic trypsin G193R mutant in complex with bovine pancreatic trypsin inhibitor”. X-ray diffraction, 2 ligands (CA, SO4), 5 pockets (best druggability 0.50). MolNFT v1 #109243 on GenesisL1: 3D structure, binding…
- PDB
- 4WWY
- Type
- protein
- Length
- 564 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 0.50
Structure
x-ray diffraction · 2 distinct chains · 12% helix, 33% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Trypsin-1 (EC 3.4.21.4) | protein | 224 | 11% helix, 35% strand | P07477 |
| C, I | Pancreatic trypsin inhibitor | protein | 58 | 19% helix, 28% strand | P00974 |
Ligands and binding sites
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 | 71 | 0.50 | 0.85 | 18 | empty |
| 2 | 92 | 0.45 | 0.80 | 20 | empty |
| 3 | 80 | 0.34 | 0.75 | 17 | SO4 |
| 4 | 74 | 0.33 | 0.75 | 15 | SO4 |
| 5 | 60 | 0.27 | 0.73 | 14 | empty |
Interfaces
3 interfaces between chains.
- A–C · 701 Ų buried · 14 hydrogen bonds · protein-protein
- B–I · 693 Ų buried · 14 hydrogen bonds · protein-protein
- A–B · 307 Ų buried · 5 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 16 disulfide (disulfide).
Compared structures
- 4WWY · human cationic trypsin G193R mutant in complex with bovine pancreatic trypsin inhibitor · 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 0.99
- P00974 · AlphaFold monomer V2.0 prediction for pancreatic trypsin inhibitor (P00974) · a predicted model of the same protein · chain I against A, TM-score 0.95
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 P07477
- Every structure of UniProt P00974
- Elsewhere: RCSB PDB 4WWY · PDBe 4WWY · UniProt P07477 · UniProt P00974
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