Research workbench
Structure of the product complex of acetyl-ala-pro-ala with porcine pancreatic elastase at 1.65 ångströms resolution
Analyse Structure of the product complex of acetyl-ala-pro-ala with porcine pancreatic… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 1NES
- Type
- protein
- Length
- 246 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Elastase; Acetyl-ala-pro-ala
- EC
- 3.4.21.36
- UniProt
- P00772
- Ligands
- ACE, CA, SO4
- Pockets
- 1 · best druggability 0.53
Structure
x-ray diffraction · 2 distinct chains · 11% helix, 40% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| E | Elastase (EC 3.4.21.36) | protein | 240 | 11% helix, 40% strand | P00772 |
| I, J | Acetyl-ala-pro-ala | protein | 3 | 0% helix, 33% strand | — |
Ligands and binding sites
- ACE · Acetyl group · ligand · 2 copies · chains E, I, J
- CA · Calcium ion · metal · chains E
- SO4 · Sulfate ion · ion · chains E
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
1 pocket found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 50 | 0.53 | 0.89 | 19 | empty |
Interfaces
3 interfaces between chains.
- E–I · 262 Ų buried · 6 hydrogen bonds · protein-protein
- E–J · 226 Ų buried · 6 hydrogen bonds · protein-protein
- I–J · 34 Ų buried · 0 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 4 disulfide, 2 covalent (disulfide, covalent ligand).
Compared structures
- 1NES · Structure of the product complex of acetyl-ala-pro-ala with porcine pancreatic elastase… · the same entry in another collection · chain E against E, 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 E 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 1NES · PDBe 1NES · UniProt P00772
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