MolNFT v1 · #69886 · protein
Human mesotrypsin complexed with amyloid precursor protein inhibitor variant (APPIR15K)
3L3T · PRSS3 protein: “Human mesotrypsin complexed with amyloid precursor protein inhibitor variant (APPIR15K)”. X-ray diffraction, 1 ligand (CA), 13 pockets (best druggability 0.63). MolNFT v1 #69886 on GenesisL1: 3D structure, binding…
- PDB
- 3L3T
- Type
- protein
- Length
- 1,124 residues
- Chains
- 8
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- PRSS3 protein; Protein app
- EC
- 3.4.21.4
- UniProt
- Q8N2U3, C9JHU0
- Ligands
- CA
- Pockets
- 13 · best druggability 0.63
Structure
x-ray diffraction · 2 distinct chains · 12% helix, 33% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D | PRSS3 protein (EC 3.4.21.4) | protein | 224 | 11% helix, 34% strand | Q8N2U3 |
| E, F, G, H | Protein app | protein | 57 | 18% helix, 28% strand | C9JHU0 |
Ligands and binding sites
- CA · Calcium ion · metal · 4 copies · chains A, B, C, D
- FMT · Formic acid · additive · 13 copies · chains A, B, D, C, E, F
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
13 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 525 | 0.63 | 0.75 | 48 | FMT |
| 2 | 547 | 0.62 | 0.75 | 66 | FMT |
| 3 | 104 | 0.50 | 0.82 | 22 | empty |
| 4 | 98 | 0.49 | 0.81 | 22 | empty |
| 5 | 160 | 0.47 | 0.77 | 21 | empty |
Interfaces
8 interfaces between chains.
- A–C · 775 Ų buried · 8 hydrogen bonds · protein-protein
- C–G · 598 Ų buried · 9 hydrogen bonds · protein-protein
- D–H · 594 Ų buried · 12 hydrogen bonds · protein-protein
- A–E · 574 Ų buried · 9 hydrogen bonds · protein-protein
- B–F · 574 Ų buried · 11 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 32 disulfide (disulfide).
Compared structures
- 3L3T · Human mesotrypsin complexed with amyloid precursor protein inhibitor variant (APPIR15K) · the same entry in another collection · chain A against A, TM-score 1.00
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 Q8N2U3
- Every structure of UniProt C9JHU0
- Elsewhere: RCSB PDB 3L3T · PDBe 3L3T · UniProt Q8N2U3 · UniProt C9JHU0
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