MolNFT v1 · #65493 · protein
Structure of prostasin in complex with aprotinin
3GYM: “Structure of prostasin in complex with aprotinin”. X-ray diffraction, 11 pockets (best druggability 0.59). MolNFT v1 #65493 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 3GYM
- Type
- protein
- Length
- 590 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Prostasin; Pancreatic trypsin inhibitor
- EC
- 3.4.21.-
- UniProt
- Q16651, P00974
- Pockets
- 11 · best druggability 0.59
Structure
x-ray diffraction · 2 distinct chains · 11% helix, 34% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Prostasin (EC 3.4.21.-) | protein | 241 | 9% helix, 35% strand | Q16651 |
| I, J | Pancreatic trypsin inhibitor | protein | 54 | 19% helix, 30% strand | P00974 |
Pockets
11 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 262 | 0.59 | 0.78 | 31 | empty |
| 2 | 59 | 0.53 | 0.87 | 19 | empty |
| 3 | 163 | 0.51 | 0.78 | 31 | empty |
| 4 | 79 | 0.38 | 0.77 | 16 | empty |
| 5 | 113 | 0.37 | 0.74 | 25 | empty |
Interfaces
3 interfaces between chains.
- B–J · 789 Ų buried · 18 hydrogen bonds · protein-protein
- A–I · 784 Ų buried · 18 hydrogen bonds · protein-protein
- A–B · 354 Ų buried · 1 hydrogen bond · protein-protein
Modifications
Observed in the structure: 14 disulfide (disulfide).
Compared structures
- 3GYM · Structure of Prostasin in Complex with Aprotinin · the same entry in another collection · chain A against A, TM-score 1.00
- Q16651 · AlphaFold monomer V2.0 prediction for prostasin (Q16651) · a predicted model of the same protein · chain A against A, TM-score 0.97
- P00974 · AlphaFold monomer V2.0 prediction for pancreatic trypsin inhibitor (P00974) · a predicted model of the same protein · chain J against A, TM-score 0.97
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 Q16651
- Every structure of UniProt P00974
- Elsewhere: RCSB PDB 3GYM · PDBe 3GYM · UniProt Q16651 · UniProt P00974
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