MolNFT v1 · #38961 · protein
Decamers observed in the crystals of bovine pancreatic trypsin inhibitor
2HEX · Protein (pancreatic trypsin inhibitor): “Decamers observed in the crystals of bovine pancreatic trypsin inhibitor”. X-ray diffraction, 1 ligand (SO4), 6 pockets (best druggability 0.67). MolNFT v1 #38961 on GenesisL1: 3D structure…
- PDB
- 2HEX
- Type
- protein
- Length
- 281 residues
- Chains
- 5
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Protein (pancreatic trypsin inhibitor)
- UniProt
- P00974
- Ligands
- SO4
- Pockets
- 6 · best druggability 0.67
Structure
x-ray diffraction · 2 distinct chains · 21% helix, 27% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, D, E | Protein (pancreatic trypsin inhibitor) | protein | 56 | 21% helix, 27% strand | P00974 |
| C | Protein (pancreatic trypsin inhibitor) | protein | 57 | 21% helix, 26% strand | P00974 |
Ligands and binding sites
- SO4 · Sulfate ion · ion · 8 copies · chains A, E, B, C, D
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 | 700 | 0.67 | 0.75 | 40 | empty |
| 2 | 176 | 0.44 | 0.74 | 19 | empty |
| 3 | 143 | 0.40 | 0.73 | 32 | empty |
| 4 | 114 | 0.38 | 0.74 | 18 | empty |
| 5 | 144 | 0.37 | 0.72 | 19 | empty |
Interfaces
5 interfaces between chains.
- C–D · 397 Ų buried · 5 hydrogen bonds · protein-protein
- D–E · 370 Ų buried · 4 hydrogen bonds · protein-protein
- A–E · 319 Ų buried · 5 hydrogen bonds · protein-protein
- A–B · 309 Ų buried · 3 hydrogen bonds · protein-protein
- B–C · 305 Ų buried · 5 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 15 disulfide (disulfide).
Compared structures
- 2HEX · Decamers observed in the crystals of bovine pancreatic trypsin inhibitor · the same entry in another collection · chain E against E, TM-score 1.00
- P00974 · AlphaFold monomer V2.0 prediction for pancreatic trypsin inhibitor (P00974) · a predicted model of the same protein · chain A against A, TM-score 0.98
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 P00974
- Elsewhere: RCSB PDB 2HEX · PDBe 2HEX · UniProt P00974
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