Research workbench
The methylene thioacetal bpti (bovine pancreatic trypsin inhibitor) mutant structure
Analyse The methylene thioacetal bpti (bovine pancreatic trypsin inhibitor) mutant… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 6F1F
- Type
- protein
- Length
- 285 residues
- Chains
- 5
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Pancreatic trypsin inhibitor
- UniProt
- P00974
- Ligands
- SO4
- Pockets
- 6 · best druggability 0.68
Structure
x-ray diffraction · 1 distinct chain · 21% helix, 26% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D, E | Pancreatic trypsin inhibitor | protein | 57 | 21% helix, 26% strand | P00974 |
Ligands and binding sites
- SO4 · Sulfate ion · ion · 23 copies · chains A, C, B, E, D
- GOL · Glycerol · additive · 4 copies · chains A, B, C, E
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 | 721 | 0.68 | 0.75 | 38 | SO4 |
| 2 | 144 | 0.41 | 0.74 | 18 | empty |
| 3 | 141 | 0.40 | 0.73 | 20 | empty |
| 4 | 129 | 0.38 | 0.73 | 19 | empty |
| 5 | 113 | 0.37 | 0.74 | 18 | empty |
Interfaces
5 interfaces between chains.
- A–B · 386 Ų buried · 4 hydrogen bonds · protein-protein
- B–E · 333 Ų buried · 2 hydrogen bonds · protein-protein
- C–D · 306 Ų buried · 2 hydrogen bonds · protein-protein
- D–E · 306 Ų buried · 2 hydrogen bonds · protein-protein
- A–C · 279 Ų buried · 3 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 10 disulfide, 5 modified (disulfide, methylation).
Compared structures
- 6F1F · The methylene thioacetal BPTI (Bovine Pancreatic Trypsin Inhibitor) mutant structure · 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 D 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 6F1F · PDBe 6F1F · UniProt P00974
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