MolNFT v1 · #31532 · protein
Aromatic amino acid aminotransferase with 3-(3,4-dimethoxyphenyl) propionic acid
2AY3: “Aromatic amino acid aminotransferase with 3-(3,4-dimethoxyphenyl) propionic acid”. X-ray diffraction, 2 ligands (PLP, MPP), 13 pockets (best druggability 0.79). MolNFT v1 #31532 on GenesisL1: 3D structure, binding sites and pockets…
- PDB
- 2AY3
- Type
- protein
- Length
- 782 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Aromatic amino acid aminotransferase
- EC
- 2.6.1.57
- UniProt
- P95468
- Ligands
- PLP, MPP
- Pockets
- 13 · best druggability 0.79
Structure
x-ray diffraction · 2 distinct chains · 51% helix, 14% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Aromatic amino acid aminotransferase (EC 2.6.1.57) | protein | 394 | 51% helix, 14% strand | P95468 |
| B | Aromatic amino acid aminotransferase (EC 2.6.1.57) | protein | 388 | 51% helix, 14% strand | P95468 |
Ligands and binding sites
- PLP · Pyridoxal-5'-phosphate · ligand · 2 copies · chains A, B
- MPP · 3-(3,4-dimethoxyphenyl)propionic acid · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
13 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 138 | 0.79 | 0.96 | 37 | PLP, MPP |
| 2 | 581 | 0.71 | 0.79 | 72 | PLP, MPP |
| 3 | 62 | 0.67 | 0.95 | 24 | empty |
| 4 | 121 | 0.52 | 0.81 | 30 | empty |
| 5 | 120 | 0.49 | 0.79 | 30 | empty |
Interfaces
1 interface between chains.
- A–B · 3557 Ų buried · 43 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 cofactor (pyridoxal phosphate Schiff base).
Compared structures
- 2AY3 · Aromatic amino acid aminotransferase with 3-(3,4-DIMETHOXYPHENYL)PROPIONIC acid · the same entry in another collection · chain A against A, TM-score 1.00
- P95468 · AlphaFold monomer V2.0 prediction for aromatic-amino-acid aminotransferase (P95468) · a predicted model of the same protein · chain B against A, TM-score 0.99
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 P95468
- Elsewhere: RCSB PDB 2AY3 · PDBe 2AY3 · UniProt P95468
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