MolNFT v1 · #109275 · protein
Human cationic trypsin K97D mutant in complex with bovine pancreatic trypsin inhibitor (bpti)
4WXV · Trypsin-1: “Human cationic trypsin K97D mutant in complex with bovine pancreatic trypsin inhibitor (bpti)”. X-ray diffraction, 2 ligands (CA, SO4), 6 pockets (best druggability 0.51). MolNFT v1 #109275 on GenesisL1: 3D structure…
- PDB
- 4WXV
- Type
- protein
- Length
- 558 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
- 6 · best druggability 0.51
Structure
x-ray diffraction · 2 distinct chains · 13% helix, 34% 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 | 55 | 20% helix, 29% strand | P00974 |
Ligands and binding sites
- CA · Calcium ion · metal · 2 copies · chains A, B
- SO4 · Sulfate ion · ion · 4 copies · chains C, B, I
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 218 | 0.51 | 0.76 | 34 | empty |
| 2 | 74 | 0.42 | 0.81 | 21 | empty |
| 3 | 73 | 0.32 | 0.74 | 20 | SO4 |
| 4 | 76 | 0.31 | 0.74 | 21 | empty |
| 5 | 77 | 0.30 | 0.73 | 18 | empty |
Interfaces
3 interfaces between chains.
- B–I · 724 Ų buried · 15 hydrogen bonds · protein-protein
- A–C · 719 Ų buried · 13 hydrogen bonds · protein-protein
- A–B · 486 Ų buried · 3 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 16 disulfide (disulfide).
Compared structures
- 4WXV · Human cationic trypsin K97D 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 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 0.99
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 4WXV · PDBe 4WXV · UniProt P07477 · UniProt P00974
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