MolNFT v1 · #173038 · protein
In situ assembly of choline acetyltransferase ligands by a hydrothiolation reaction reveals key determinants for inhibitor design
7AMD · Choline O-acetyltransferase: “In situ assembly of choline acetyltransferase ligands by a hydrothiolation reaction reveals key determinants…”. X-ray diffraction, 2 ligands (RMW, NA), 6 pockets (best druggability 0.83). MolNFT v1…
- PDB
- 7AMD
- Type
- protein
- Length
- 575 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
- RMW, NA
- Pockets
- 6 · best druggability 0.83
Structure
x-ray diffraction · 1 distinct chain · 47% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Choline O-acetyltransferase (EC 2.3.1.6) | protein | 575 | 47% helix, 15% strand | P28329 |
Ligands and binding sites
- RMW · [[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(3~{R})-2,2-dimethyl-4-[[3-[2-[(1~{R})-2-(1-methylpyridin-4-yl)-1-naphthalen-1-yl-ethyl]sulfanylethylamino]-3-oxidanylidene-propyl]amino]-3-oxidanyl-4-oxidanylidene-butyl] hydrogen phosphate · ligand · chains A
- NA · Sodium ion · metal · 2 copies · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 937 | 0.83 | 0.84 | 82 | RMW, NA |
| 2 | 124 | 0.45 | 0.77 | 24 | empty |
| 3 | 71 | 0.44 | 0.82 | 21 | empty |
| 4 | 75 | 0.37 | 0.77 | 19 | empty |
| 5 | 50 | 0.35 | 0.79 | 13 | empty |
Compared structures
- 7AMD · In situ assembly of choline acetyltransferase ligands by a hydrothiolation reaction… · 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 7AMD · PDBe 7AMD · UniProt P28329
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