MolNFT v1 · #176210 · protein
Crystal structures of anthocyanin 5,3'-aromatic acyltransferase H174A mutant with caffeoyl-CoA
7DEX · Anthocyanin 5-aromatic acyltransferase: “Crystal structures of anthocyanin 5,3'-aromatic acyltransferase H174A mutant with caffeoyl-CoA”. X-ray diffraction, 1 ligand (H5L), 3 pockets (best druggability 0.81). MolNFT v1 #176210 on…
- PDB
- 7DEX
- Type
- protein
- Length
- 460 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Anthocyanin 5-aromatic acyltransferase
- EC
- 2.3.1.153
- UniProt
- Q9ZWR8
- Ligands
- H5L
- Pockets
- 3 · best druggability 0.81
Structure
x-ray diffraction · 1 distinct chain · 35% helix, 25% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Anthocyanin 5-aromatic acyltransferase (EC 2.3.1.153) | protein | 460 | 35% helix, 25% strand | Q9ZWR8 |
Ligands and binding sites
- H5L · S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] (E)-3-[3,4-bis(oxidanyl)phenyl]prop-2-enethioate · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1056 | 0.81 | 0.82 | 100 | H5L |
| 2 | 137 | 0.46 | 0.78 | 29 | empty |
| 3 | 89 | 0.37 | 0.75 | 18 | empty |
Compared structures
- 7DEX · Crystal Structures of Anthocyanin 5,3'-aromatic acyltransferase H174A mutant with… · the same entry in another collection · chain A against A, TM-score 1.00
- Q9ZWR8 · AlphaFold monomer V2.0 prediction for anthocyanin 5-aromatic acyltransferase (Q9ZWR8) · a predicted model of the same protein · chain A against A, TM-score 0.98
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 Q9ZWR8
- Elsewhere: RCSB PDB 7DEX · PDBe 7DEX · UniProt Q9ZWR8
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