Research workbench
A simplified bpti variant containing 23 alanines out of 58 residues
Analyse A simplified bpti variant containing 23 alanines out of 58 residues in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 5JB6
- Type
- protein
- Length
- 173 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Pancreatic trypsin inhibitor
- UniProt
- P00974
- Ligands
- SO4
- Pockets
- 1 · best druggability 0.59
Structure
x-ray diffraction · 2 distinct chains · 21% helix, 26% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, C | Pancreatic trypsin inhibitor | protein | 58 | 21% helix, 26% strand | P00974 |
| B | Pancreatic trypsin inhibitor | protein | 57 | 21% helix, 26% strand | P00974 |
Ligands and binding sites
- SO4 · Sulfate ion · ion · 6 copies · chains A, B, C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
1 pocket found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 446 | 0.59 | 0.74 | 34 | SO4 |
Interfaces
3 interfaces between chains.
- A–C · 170 Ų buried · 3 hydrogen bonds · protein-protein
- B–C · 130 Ų buried · 1 hydrogen bond · protein-protein
- A–B · 20 Ų buried · 0 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 3 disulfide (disulfide).
Compared structures
- 5JB6 · A simplified BPTI variant containing 23 alanines out of 58 residues · the same entry in another collection · 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 B 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 P00974
- Elsewhere: RCSB PDB 5JB6 · PDBe 5JB6 · UniProt P00974
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