MolNFT v1 · #138503 · protein
Crystal structure of chalcone isomerase engineered from ancestral inference (EPR4)
5WL8 · Engineered chalcone isomerase EPR4: “Crystal structure of chalcone isomerase engineered from ancestral inference (EPR4)”. X-ray diffraction, 7 pockets (best druggability 0.79). MolNFT v1 #138503 on GenesisL1: 3D structure, binding…
- PDB
- 5WL8
- Type
- protein
- Length
- 828 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Engineered chalcone isomerase EPR4
- Pockets
- 7 · best druggability 0.79
Structure
x-ray diffraction · 1 distinct chain · 40% helix, 28% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D | Engineered chalcone isomerase EPR4 | protein | 207 | 40% helix, 28% strand | — |
Ligands and binding sites
- FMT · Formic acid · additive · 4 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 893 | 0.79 | 0.82 | 85 | empty |
| 2 | 323 | 0.58 | 0.77 | 51 | empty |
| 3 | 259 | 0.54 | 0.76 | 36 | empty |
| 4 | 150 | 0.51 | 0.79 | 33 | empty |
| 5 | 88 | 0.42 | 0.79 | 22 | empty |
Interfaces
6 interfaces between chains.
- B–C · 833 Ų buried · 2 hydrogen bonds · protein-protein
- A–D · 831 Ų buried · 3 hydrogen bonds · protein-protein
- A–B · 413 Ų buried · 11 hydrogen bonds · protein-protein
- B–D · 296 Ų buried · 0 hydrogen bonds · protein-protein
- A–C · 241 Ų buried · 4 hydrogen bonds · protein-protein
Compared structures
- 5WL8 · Crystal structure of chalcone isomerase engineered from ancestral inference (epR4) · 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 5WL8 · PDBe 5WL8
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