MolNFT v1 · #140014 · protein
Hetero-micro-seeding: crystal structure of bpti-[5,55]C14GA38I variant using micro-seeds from -C14GA38G variant
5XX6 · Pancreatic trypsin inhibitor: “Hetero-micro-seeding: crystal structure of bpti-[5,55]C14GA38I variant using micro-seeds from -C14GA38G…”. X-ray diffraction, 1 ligand (SO4), 2 pockets (best druggability 0.50). MolNFT v1 #140014 on…
- PDB
- 5XX6
- Type
- protein
- Length
- 116 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Pancreatic trypsin inhibitor
- UniProt
- P00974
- Ligands
- SO4
- Pockets
- 2 · best druggability 0.50
Structure
x-ray diffraction · 1 distinct chain · 21% helix, 26% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Pancreatic trypsin inhibitor | protein | 58 | 21% helix, 26% strand | P00974 |
Ligands and binding sites
- SO4 · Sulfate ion · ion · 3 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 0 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 134 | 0.50 | 0.79 | 23 | SO4 |
| 2 | 63 | 0.26 | 0.72 | 13 | SO4 |
Interfaces
1 interface between chains.
- A–B · 332 Ų buried · 4 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 disulfide (disulfide).
Compared structures
- 5XX6 · Hetero-micro-seeding: Crystal structure of BPTI-[5,55]C14GA38I variant using micro-seeds… · 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 0.98
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 5XX6 · PDBe 5XX6 · UniProt P00974
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