Research workbench
A simplified bpti variant with poly his amino acid tag (C5H) at the C- terminus
Analyse A simplified bpti variant with poly his amino acid tag (C5H) at the C- terminus in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 3AUE
- Type
- protein
- Length
- 483 residues
- Chains
- 8
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Bovine pancreatic trypsin inhibitor
- Ligands
- SO4
- Pockets
- 2 · best druggability 0.78
Structure
x-ray diffraction · 5 distinct chains · 20% helix, 27% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, F | Bovine pancreatic trypsin inhibitor | protein | 57 | 21% helix, 26% strand | — |
| B | Bovine pancreatic trypsin inhibitor | protein | 60 | 20% helix, 25% strand | — |
| C | Bovine pancreatic trypsin inhibitor | protein | 64 | 23% helix, 25% strand | — |
| D, E, H | Bovine pancreatic trypsin inhibitor | protein | 63 | 17% helix, 30% strand | — |
| G | Bovine pancreatic trypsin inhibitor | protein | 56 | 20% helix, 27% strand | — |
Ligands and binding sites
- SO4 · Sulfate ion · ion · 13 copies · chains A, B, C, D, F, E, G, H
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1170 | 0.78 | 0.80 | 134 | empty |
| 2 | 75 | 0.31 | 0.74 | 17 | SO4 |
Interfaces
15 interfaces between chains.
- C–H · 714 Ų buried · 11 hydrogen bonds · protein-protein
- B–E · 539 Ų buried · 10 hydrogen bonds · protein-protein
- D–F · 501 Ų buried · 7 hydrogen bonds · protein-protein
- A–D · 484 Ų buried · 10 hydrogen bonds · protein-protein
- E–H · 384 Ų buried · 2 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 8 disulfide (disulfide).
Compared structures
- 3AUE · A simplified BPTI variant with poly His amino acid tag (C5H) at the C-terminus · the same entry in another collection · chain A against A, TM-score 1.00
Analyse
- Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
- Elsewhere: RCSB PDB 3AUE · PDBe 3AUE
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