MolNFT v1 · #9164 · protein
Structure of human neutrophil elastase in complex with a peptide chloromethyl ketone inhibitor at 1.84-ångströms resolution
1HNE · Human leucocyte elastase: “Structure of human neutrophil elastase in complex with a peptide chloromethyl ketone inhibitor at…”. X-ray diffraction, 2 ligands (MSU, 0QE), 1 pocket (best druggability 0.48). MolNFT v1 #9164 on…
- PDB
- 1HNE
- Type
- protein
- Length
- 222 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Human leucocyte elastase; Methoxysuccinyl-ala-ala-pro-ala chloromethyl ketone inhibitor
- EC
- 3.4.21.37
- UniProt
- P08246
- Ligands
- MSU, 0QE
- Pockets
- 1 · best druggability 0.48
Structure
x-ray diffraction · 2 distinct chains · 8% helix, 39% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| E | Human leucocyte elastase (EC 3.4.21.37) | protein | 218 | 8% helix, 39% strand | P08246 |
| I | Methoxysuccinyl-ala-ala-pro-ala chloromethyl ketone inhibitor | protein | 4 | 0% helix, 50% strand | — |
Ligands and binding sites
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
1 pocket found on a 1 Å grid, 0 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 85 | 0.48 | 0.82 | 19 | empty |
Interfaces
1 interface between chains.
- E–I · 285 Ų buried · 9 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 4 disulfide, 1 covalent, 1 modified (disulfide, covalent ligand, nonstandard).
Compared structures
- 1HNE · Structure of human neutrophil elastase in complex with a peptide chloromethyl ketone… · the same entry in another collection · chain I against I, TM-score 1.00
- P08246 · AlphaFold monomer V2.0 prediction for neutrophil elastase (P08246) · a predicted model of the same protein · chain E against A, TM-score 0.99
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 P08246
- Elsewhere: RCSB PDB 1HNE · PDBe 1HNE · UniProt P08246
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