MolNFT v1 · #107206 · protein
Human mesotrypsin complexed with hai-2 kunitz domain 1
4U32 · Kunitz-type protease inhibitor 2: “Human mesotrypsin complexed with hai-2 kunitz domain 1”. X-ray diffraction, 2 ligands (NAG, CA), 2 pockets (best druggability 0.38). MolNFT v1 #107206 on GenesisL1: 3D structure, binding sites and…
- PDB
- 4U32
- Type
- protein
- Length
- 278 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Kunitz-type protease inhibitor 2; Trypsin-3
- EC
- 3.4.21.4
- UniProt
- O43291, P35030
- Ligands
- NAG, CA
- Pockets
- 2 · best druggability 0.38
Structure
x-ray diffraction · 2 distinct chains · 11% helix, 34% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| X | Kunitz-type protease inhibitor 2 | protein | 54 | 13% helix, 30% strand | O43291 |
| A | Trypsin-3 (EC 3.4.21.4) | protein | 224 | 11% helix, 35% strand | P35030 |
Ligands and binding sites
- NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · chains X
- CA · Calcium ion · metal · chains A
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 | 108 | 0.38 | 0.75 | 20 | empty |
| 2 | 60 | 0.29 | 0.74 | 19 | empty |
Interfaces
1 interface between chains.
- X–A · 708 Ų buried · 17 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 8 disulfide, 1 glycan (disulfide, N-glycosylation).
Compared structures
- 4U32 · Human mesotrypsin complexed with HAI-2 Kunitz domain 1 · the same entry in another collection · chain X against X, TM-score 1.00
- P35030 · AlphaFold monomer V2.0 prediction for trypsin-3 (P35030) · a predicted model of the same protein · chain A against A, TM-score 0.99
- O43291 · AlphaFold monomer V2.0 prediction for kunitz-type protease inhibitor 2 (O43291) · a predicted model of the same protein · chain X against A, TM-score 0.96
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 O43291
- Every structure of UniProt P35030
- Elsewhere: RCSB PDB 4U32 · PDBe 4U32 · UniProt O43291 · UniProt P35030
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