MolNFT v1 · #11171 · protein
Chalcone isomerase complexed with 4'-hydroxyflavanone
1JEP · Chalcone--flavonone isomerase 1: “Chalcone isomerase complexed with 4'-hydroxyflavanone”. X-ray diffraction, 2 ligands (DFL, SO4), 3 pockets (best druggability 0.83). MolNFT v1 #11171 on GenesisL1: 3D structure, binding sites and…
- PDB
- 1JEP
- Type
- protein
- Length
- 424 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Chalcone--flavonone isomerase 1
- EC
- 5.5.1.6
- UniProt
- P28012
- Ligands
- DFL, SO4
- Pockets
- 3 · best druggability 0.83
Structure
x-ray diffraction · 1 distinct chain · 38% helix, 31% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Chalcone--flavonone isomerase 1 (EC 5.5.1.6) | protein | 212 | 38% helix, 31% strand | P28012 |
Ligands and binding sites
- DFL · 2-(4-hydroxy-phenyl)-chroman-4-one · ligand · 2 copies · chains A, B
- SO4 · Sulfate ion · ion · 5 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 425 | 0.83 | 0.91 | 56 | empty |
| 2 | 261 | 0.64 | 0.81 | 29 | SO4, DFL |
| 3 | 225 | 0.62 | 0.82 | 32 | SO4, DFL |
Interfaces
1 interface between chains.
- A–B · 930 Ų buried · 10 hydrogen bonds · protein-protein
Compared structures
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 P28012
- Elsewhere: RCSB PDB 1JEP · PDBe 1JEP · UniProt P28012
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