MolNFT v1 · #19668 · protein
Structure of porcine pancreatic elastase in complex with FR901277, a novel macrocyclic inhibitor of elastases at 1.6 ångström resolution
1QR3 · Chymotrypsin-like elastase family member 1: “Structure of porcine pancreatic elastase in complex with FR901277, a novel macrocyclic inhibitor of elastases…”. X-ray diffraction, 4 ligands (ALQ, CIR, CA), 2 pockets (best druggability…
- PDB
- 1QR3
- Type
- protein
- Length
- 246 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Chymotrypsin-like elastase family member 1; FR901277 inhibitor
- EC
- 3.4.21.36
- UniProt
- P00772
- Ligands
- ALQ, CIR, CA, SO4
- Pockets
- 2 · best druggability 0.56
Structure
x-ray diffraction · 2 distinct chains · 11% helix, 37% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| E | Chymotrypsin-like elastase family member 1 (EC 3.4.21.36) | protein | 240 | 11% helix, 38% strand | P00772 |
| I | FR901277 inhibitor | protein | 6 | 0% helix, 0% strand | — |
Ligands and binding sites
- ALQ · 2-methyl-propionic acid · ligand · chains E, I
- CIR · Citrulline · ligand · chains E, I
- 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
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 | 52 | 0.56 | 0.90 | 19 | empty |
| 2 | 87 | 0.32 | 0.73 | 17 | ALQ, CIR |
Interfaces
1 interface between chains.
- E–I · 412 Ų buried · 3 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 4 disulfide, 3 modified, 2 covalent (disulfide, nonstandard, covalent ligand).
Compared structures
- 1QR3 · Structure of porcine pancreatic elastase in complex with FR901277, a novel macrocyclic… · 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 1QR3 · PDBe 1QR3 · UniProt P00772
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