MolNFT v1 · #185784 · protein
Human cationic trypsin (TRY1) complexed with serine protease inhibitor kazal type 1 (SPINK1)
7QE8 · Trypsin-1: “Human cationic trypsin (TRY1) complexed with serine protease inhibitor kazal type 1 (SPINK1)”. X-ray diffraction, 1 ligand (SO4), 7 pockets (best druggability 0.57). MolNFT v1 #185784 on GenesisL1: 3D structure, binding…
- PDB
- 7QE8
- Type
- protein
- Length
- 557 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Trypsin-1; Serine protease inhibitor kazal-type 1
- EC
- 3.4.21.4
- UniProt
- P07477, P00995
- Ligands
- SO4
- Pockets
- 7 · best druggability 0.57
Structure
x-ray diffraction · 3 distinct chains · 13% helix, 32% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Trypsin-1 (EC 3.4.21.4) | protein | 224 | 11% helix, 36% strand | P07477 |
| C | Serine protease inhibitor kazal-type 1 | protein | 53 | 19% helix, 25% strand | P00995 |
| D | Serine protease inhibitor kazal-type 1 | protein | 56 | 18% helix, 21% strand | P00995 |
Ligands and binding sites
- SO4 · Sulfate ion · ion · 3 copies · chains B, C, A, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 151 | 0.57 | 0.82 | 30 | SO4 |
| 2 | 172 | 0.55 | 0.80 | 27 | empty |
| 3 | 228 | 0.53 | 0.77 | 24 | empty |
| 4 | 171 | 0.47 | 0.76 | 27 | empty |
| 5 | 144 | 0.47 | 0.77 | 24 | SO4 |
Interfaces
3 interfaces between chains.
- A–D · 982 Ų buried · 13 hydrogen bonds · protein-protein
- B–C · 976 Ų buried · 14 hydrogen bonds · protein-protein
- A–B · 743 Ų buried · 9 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 16 disulfide (disulfide).
Compared structures
- 7QE8 · Human cationic trypsin (TRY1) complexed with serine protease inhibitor Kazal type 1… · the same entry in another collection · chain A against A, TM-score 1.00
- P07477 · AlphaFold monomer V2.0 prediction for trypsin-1 (P07477) · a predicted model of the same protein · chain A against A, TM-score 0.99
- P00995 · AlphaFold monomer V2.0 prediction for serine protease inhibitor kazal-type 1 (P00995) · a predicted model of the same protein · chain D against A, TM-score 0.89
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 P07477
- Every structure of UniProt P00995
- Elsewhere: RCSB PDB 7QE8 · PDBe 7QE8 · UniProt P07477 · UniProt P00995
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