Research workbench
Porcine pancreatic elastase complexed with a potent peptidyl inhibitor, FR136706
Analyse Porcine pancreatic elastase complexed with a potent peptidyl inhibitor, FR136706 in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 1MMJ
- Type
- protein
- Length
- 240 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Elastase 1
- EC
- 3.4.21.36
- UniProt
- P00772
- Ligands
- FR1, CA, SO4
- Pockets
- 2 · best druggability 0.54
Structure
x-ray diffraction · 1 distinct chain · 10% helix, 38% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| N | Elastase 1 (EC 3.4.21.36) | protein | 240 | 10% helix, 38% strand | P00772 |
Ligands and binding sites
- FR1 · 2-[4-[[(S)-1-[[(S)-2-[[(rs)-3,3,3-trifluoro-1-isopropyl-2-oxopropyl]aminocarbonyl]pyrrolidin-1-yl-]carbonyl]-2-methylpropyl]aminocarbonyl]benzoylamino]acetic acid · ligand · chains N
- CA · Calcium ion · metal · chains N
- SO4 · Sulfate ion · ion · chains N
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 51 | 0.54 | 0.89 | 18 | empty |
| 2 | 68 | 0.35 | 0.77 | 16 | FR1 |
Modifications
Observed in the structure: 4 disulfide, 1 covalent (disulfide, covalent ligand).
Compared structures
- 1MMJ · Porcine pancreatic elastase complexed with a potent peptidyl inhibitor, FR136706 · the same entry in another collection · chain N against N, TM-score 1.00
- P00772 · AlphaFold monomer V2.0 prediction for chymotrypsin-like elastase family member 1 (P00772) · a predicted model of the same protein · chain N 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 P00772
- Elsewhere: RCSB PDB 1MMJ · PDBe 1MMJ · UniProt P00772
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