MolNFT v1 · #1948 · protein
Bovine pancreatic trypsin inhibitor crystallized from thiocyanate
1BHC: “Bovine pancreatic trypsin inhibitor crystallized from thiocyanate”. X-ray diffraction, 1 ligand (SCN), 13 pockets (best druggability 0.51). MolNFT v1 #1948 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 1BHC
- Type
- protein
- Length
- 560 residues
- Chains
- 10
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Bovine pancreatic trypsin inhibitor
- UniProt
- P00974
- Ligands
- SCN
- Pockets
- 13 · best druggability 0.51
Structure
x-ray diffraction · 1 distinct chain · 21% helix, 27% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D, E, F, G, H, I, J | Bovine pancreatic trypsin inhibitor | protein | 56 | 21% helix, 27% strand | P00974 |
Ligands and binding sites
- SCN · Thiocyanate ion · ion · 10 copies · chains A, E, G, H, F, B, C, J, I, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
13 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 173 | 0.51 | 0.78 | 27 | empty |
| 2 | 77 | 0.44 | 0.81 | 19 | SCN |
| 3 | 84 | 0.43 | 0.79 | 18 | empty |
| 4 | 94 | 0.42 | 0.78 | 17 | empty |
| 5 | 69 | 0.42 | 0.81 | 17 | empty |
Interfaces
20 interfaces between chains.
- A–G · 651 Ų buried · 17 hydrogen bonds · protein-protein
- D–I · 651 Ų buried · 15 hydrogen bonds · protein-protein
- E–H · 648 Ų buried · 15 hydrogen bonds · protein-protein
- C–J · 646 Ų buried · 16 hydrogen bonds · protein-protein
- B–F · 643 Ų buried · 16 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 30 disulfide (disulfide).
Compared structures
- 1BHC · Bovine pancreatic trypsin inhibitor crystallized from thiocyanate · the same entry in another collection · chain J against J, 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 0.97
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 1BHC · PDBe 1BHC · UniProt P00974
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