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Structure of the engineered retro-aldolase RA95.5-8F with a bound 1,3- diketone inhibitor
Analyse Structure of the engineered retro-aldolase RA95.5-8F with a bound 1,3- diketone… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 5AN7
- Type
- protein
- Length
- 243 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- RA95.5-8F
- Ligands
- LLK, PO4
- Pockets
- 1 · best druggability 0.56
Structure
x-ray diffraction · 1 distinct chain · 41% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | RA95.5-8F | protein | 243 | 41% helix, 16% strand | — |
Ligands and binding sites
- LLK · (2E)-1-(6-methoxynaphthalen-2-yl)but-2-en-1-one · ligand · chains A
- PO4 · Phosphate ion · ion · 2 copies · chains A
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 | 187 | 0.56 | 0.79 | 30 | LLK |
Modifications
Observed in the structure: 1 covalent, 1 modified (covalent ligand, oxidation).
Compared structures
- 5AN7 · Structure of the engineered retro-aldolase RA95.5-8F with a bound 1,3-diketone inhibitor · 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 5AN7 · PDBe 5AN7
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