MolNFT v1 · #36548 · protein
1.2A resolution structure of a crayfish trypsin complexed with a peptide inhibitor, sgti
2F91 · Hepatopancreas trypsin: “1.2A resolution structure of a crayfish trypsin complexed with a peptide inhibitor, sgti”. X-ray diffraction, 2 ligands (CD, CL), 2 pockets (best druggability 0.42). MolNFT v1 #36548 on GenesisL1: 3D…
- PDB
- 2F91
- Type
- protein
- Length
- 270 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Hepatopancreas trypsin; Serine protease inhibitor I/II
- EC
- 3.4.21.4
- UniProt
- Q52V24, O46162
- Ligands
- CD, CL
- Pockets
- 2 · best druggability 0.42
Structure
x-ray diffraction · 2 distinct chains · 8% helix, 38% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Hepatopancreas trypsin (EC 3.4.21.4) | protein | 237 | 9% helix, 38% strand | Q52V24 |
| B | Serine protease inhibitor I/II | protein | 33 | 0% helix, 39% strand | O46162 |
Ligands and binding sites
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 | 146 | 0.42 | 0.75 | 38 | empty |
| 2 | 84 | 0.36 | 0.75 | 22 | empty |
Interfaces
1 interface between chains.
- A–B · 913 Ų buried · 24 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 6 disulfide (disulfide).
Compared structures
- 2F91 · 1.2A resolution structure of a crayfish trypsin complexed with a peptide inhibitor, SGTI · the same entry in another collection · chain A against A, TM-score 1.00
- O46162 · AlphaFold monomer V2.0 prediction for serine protease inhibitor I/II (O46162) · a predicted model of the same protein · chain B against A, TM-score 0.90
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 Q52V24
- Every structure of UniProt O46162
- Elsewhere: RCSB PDB 2F91 · PDBe 2F91 · UniProt Q52V24 · UniProt O46162
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