MolNFT v1 · #37334 · protein
Structures of ligand bound human choline acetyltransferase provide insight into regulation of acetylcholine synthesis
2FY5 · Choline O-acetyltransferase: “Structures of ligand bound human choline acetyltransferase provide insight into regulation of acetylcholine…”. X-ray diffraction, 1 ligand (SOP), 9 pockets (best druggability 0.81). MolNFT v1 #37334 on…
- PDB
- 2FY5
- Type
- protein
- Length
- 577 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Choline O-acetyltransferase
- EC
- 2.3.1.6
- UniProt
- P28329
- Ligands
- SOP
- Pockets
- 9 · best druggability 0.81
Structure
x-ray diffraction · 1 distinct chain · 47% helix, 14% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Choline O-acetyltransferase (EC 2.3.1.6) | protein | 577 | 47% helix, 14% strand | P28329 |
Ligands and binding sites
- SOP · [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methyl (3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(2-oxopropyl)thio]ethyl}amino)propyl]amino}butyl dihydrogen diphosphate · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
9 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 805 | 0.81 | 0.83 | 82 | SOP |
| 2 | 114 | 0.49 | 0.80 | 19 | empty |
| 3 | 72 | 0.44 | 0.81 | 19 | empty |
| 4 | 98 | 0.43 | 0.78 | 22 | empty |
| 5 | 86 | 0.41 | 0.78 | 21 | empty |
Compared structures
- 2FY5 · Structures of ligand bound human choline acetyltransferase provide insight into… · the same entry in another collection · chain A against A, TM-score 1.00
- P28329 · AlphaFold monomer V2.0 prediction for choline O-acetyltransferase (P28329) · a predicted model of the same protein · 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
- Every structure of UniProt P28329
- Elsewhere: RCSB PDB 2FY5 · PDBe 2FY5 · UniProt P28329
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