MolNFT v1 · #158685 · protein
Complex between soybean trypsin inhibitor BETA1-tryptase and a humanized Fab
6O1F · Tryptase ALPHA/BETA-1: “Complex between soybean trypsin inhibitor BETA1-tryptase and a humanized Fab”. X-ray diffraction, 9 pockets (best druggability 0.76). MolNFT v1 #158685 on GenesisL1: 3D structure, binding sites and pockets in…
- PDB
- 6O1F
- Type
- protein
- Length
- 850 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Tryptase ALPHA/BETA-1; Heavy chain HU31A.V11; Trypsin inhibitor a; Light chain HU31A.V11
- EC
- 3.4.21.59
- UniProt
- Q15661, P01070
- Pockets
- 9 · best druggability 0.76
Structure
x-ray diffraction · 4 distinct chains · 7% helix, 45% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Tryptase ALPHA/BETA-1 (EC 3.4.21.59) | protein | 243 | 10% helix, 36% strand | Q15661 |
| H | Heavy chain HU31A.V11 | protein | 217 | 8% helix, 53% strand | — |
| I | Trypsin inhibitor a | protein | 177 | 3% helix, 40% strand | P01070 |
| L | Light chain HU31A.V11 | protein | 213 | 6% helix, 52% strand | — |
Ligands and binding sites
- EDO · 1,2-ethanediol · additive · 2 copies · chains I
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
9 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 672 | 0.76 | 0.81 | 53 | empty |
| 2 | 654 | 0.71 | 0.79 | 70 | empty |
| 3 | 56 | 0.53 | 0.88 | 21 | empty |
| 4 | 260 | 0.49 | 0.74 | 33 | empty |
| 5 | 125 | 0.47 | 0.78 | 31 | empty |
Interfaces
5 interfaces between chains.
- H–L · 1983 Ų buried · 16 hydrogen bonds · protein-protein
- A–I · 1299 Ų buried · 24 hydrogen bonds · protein-protein
- A–L · 450 Ų buried · 10 hydrogen bonds · protein-protein
- A–H · 449 Ų buried · 10 hydrogen bonds · protein-protein
- I–L · 107 Ų buried · 0 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 11 disulfide (disulfide).
Compared structures
- 6O1F · Complex between soybean trypsin inhibitor beta1-tryptase and a humanized fab · the same entry in another collection · chain A against A, TM-score 1.00
- Q15661 · AlphaFold monomer V2.0 prediction for tryptase ALPHA/BETA-1 (Q15661) · a predicted model of the same protein · chain A against A, TM-score 0.99
- P01070 · AlphaFold monomer V2.0 prediction for trypsin inhibitor a (P01070) · a predicted model of the same protein · chain I 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 Q15661
- Every structure of UniProt P01070
- Elsewhere: RCSB PDB 6O1F · PDBe 6O1F · UniProt Q15661 · UniProt P01070
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