MolNFT v1 · #138487 · protein
Crystal structure of chalcone isomerase engineered from ancestral inference complexed with naringenin (ANCR1)
5WKS · Engineered chalcone isomerase ANCR1: “Crystal structure of chalcone isomerase engineered from ancestral inference complexed with naringenin (ANCR1)”. X-ray diffraction, 1 ligand (NAR), 2 pockets (best druggability 0.78). MolNFT v1…
- PDB
- 5WKS
- Type
- protein
- Length
- 429 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Engineered chalcone isomerase ANCR1
- Ligands
- NAR
- Pockets
- 2 · best druggability 0.78
Structure
x-ray diffraction · 2 distinct chains · 39% helix, 29% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Engineered chalcone isomerase ANCR1 | protein | 214 | 39% helix, 29% strand | — |
| B | Engineered chalcone isomerase ANCR1 | protein | 215 | 39% helix, 29% strand | — |
Ligands and binding sites
- NAR · Naringenin · ligand · chains A, B
- FMT · Formic acid · additive · 2 copies · chains A, B
- MPD · (4S)-2-methyl-2,4-pentanediol · additive · chains A, B
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 | 961 | 0.78 | 0.80 | 88 | NAR, MPD |
| 2 | 74 | 0.49 | 0.84 | 16 | empty |
Interfaces
1 interface between chains.
- A–B · 684 Ų buried · 21 hydrogen bonds · protein-protein
Compared structures
- 5WKS · Crystal structure of chalcone isomerase engineered from ancestral inference complexed… · the same entry in another collection · chain A 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
- Elsewhere: RCSB PDB 5WKS · PDBe 5WKS
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