MolNFT v1 · #79417 · protein
Human hepsin protease in complex with the Fab fragment of an inhibitory antibody
3T2N · Serine protease hepsin: “Human hepsin protease in complex with the Fab fragment of an inhibitory antibody”. X-ray diffraction, 18 pockets (best druggability 0.70). MolNFT v1 #79417 on GenesisL1: 3D structure, binding sites and…
- PDB
- 3T2N
- Type
- protein
- Length
- 1,505 residues
- Chains
- 6
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Serine protease hepsin; Antibody, Fab fragment, light chain; Antibody, Fab fragment…
- EC
- 3.4.21.106
- UniProt
- P05981
- Pockets
- 18 · best druggability 0.70
Structure
x-ray diffraction · 6 distinct chains · 12% helix, 45% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Serine protease hepsin (EC 3.4.21.106) | protein | 339 | 15% helix, 37% strand | P05981 |
| B | Serine protease hepsin (EC 3.4.21.106) | protein | 335 | 15% helix, 36% strand | P05981 |
| L | Antibody, Fab fragment, light chain | protein | 211 | 7% helix, 51% strand | — |
| H | Antibody, Fab fragment, heavy chain | protein | 203 | 10% helix, 51% strand | — |
| M | Antibody, Fab fragment, light chain | protein | 212 | 8% helix, 50% strand | — |
| I | Antibody, Fab fragment, heavy chain | protein | 205 | 10% helix, 52% strand | — |
Pockets
18 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 725 | 0.70 | 0.77 | 67 | empty |
| 2 | 683 | 0.64 | 0.74 | 64 | empty |
| 3 | 351 | 0.61 | 0.78 | 56 | empty |
| 4 | 570 | 0.61 | 0.74 | 59 | empty |
| 5 | 169 | 0.60 | 0.83 | 27 | empty |
Interfaces
7 interfaces between chains.
- M–I · 1532 Ų buried · 8 hydrogen bonds · protein-protein
- L–H · 1476 Ų buried · 5 hydrogen bonds · protein-protein
- A–B · 684 Ų buried · 9 hydrogen bonds · protein-protein
- A–L · 676 Ų buried · 4 hydrogen bonds · protein-protein
- B–M · 621 Ų buried · 3 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 22 disulfide (disulfide).
Compared structures
- 3T2N · Human hepsin protease in complex with the Fab fragment of an inhibitory antibody · the same entry in another collection · chain I against I, TM-score 1.00
- P05981 · AlphaFold monomer V2.0 prediction for serine protease hepsin (P05981) · a predicted model of the same protein · chain A against A, TM-score 0.97
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 P05981
- Elsewhere: RCSB PDB 3T2N · PDBe 3T2N · UniProt P05981
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