MolNFT v1 · #165365 · protein
Crystal structure of a potent and reversible dual binding site acetylcholinesterase chiral inhibitor
6TT0: “Crystal structure of a potent and reversible dual binding site acetylcholinesterase chiral inhibitor”. X-ray diffraction, 2 ligands (N9T, NAG), 3 pockets (best druggability 0.76). MolNFT v1 #165365 on GenesisL1: 3D structure…
- PDB
- 6TT0
- Type
- protein
- Length
- 532 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Acetylcholinesterase
- EC
- 3.1.1.7
- UniProt
- P04058
- Ligands
- N9T, NAG
- Pockets
- 3 · best druggability 0.76
Structure
x-ray diffraction · 1 distinct chain · 38% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Acetylcholinesterase (EC 3.1.1.7) | protein | 532 | 38% helix, 17% strand | P04058 |
Ligands and binding sites
- N9T · (1~{R},3~{S})-~{N}-(6,7-dimethoxy-2-oxidanylidene-chromen-3-yl)-3-[(phenylmethyl)amino]cyclohexane-1-carboxamide · ligand · chains A
- NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 2 copies · 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, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 369 | 0.76 | 0.86 | 41 | N9T |
| 2 | 355 | 0.59 | 0.76 | 32 | empty |
| 3 | 136 | 0.44 | 0.76 | 21 | empty |
Modifications
Observed in the structure: 3 disulfide, 2 glycan (disulfide, N-glycosylation).
Compared structures
- 6TT0 · Crystal structure of a potent and reversible dual binding site Acetylcholinesterase… · the same entry in another collection · chain A against A, TM-score 1.00
- P04058 · AlphaFold monomer V2.0 prediction for acetylcholinesterase (P04058) · 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 P04058
- Elsewhere: RCSB PDB 6TT0 · PDBe 6TT0 · UniProt P04058
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