MolNFT v1 · #172933 · protein
Crystal structure of torpedo californica acetylcholinesterase in complex with 7-[(3-chloro-6,7,10,11-tetrahydro-9-methyl-7,11- METHANOCYCLOOCTA[B]QUINOLIN-12-YL)AMINO]-N-(4-hydroxy-3- METHOXYBENZYL)HEPTANAMIDE
7AIT: “Crystal structure of torpedo californica acetylcholinesterase in complex with…”. X-ray diffraction, 1 ligand (8UK), 12 pockets (best druggability 0.78). MolNFT v1 #172933 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 7AIT
- Type
- protein
- Length
- 1,064 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Acetylcholinesterase
- EC
- 3.1.1.7
- UniProt
- P04058
- Ligands
- 8UK
- Pockets
- 12 · best druggability 0.78
Structure
x-ray diffraction · 1 distinct chain · 39% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Acetylcholinesterase (EC 3.1.1.7) | protein | 532 | 39% helix, 17% strand | P04058 |
Ligands and binding sites
- 8UK · 7-[(3-Chloro-6,7,10,11-tetrahydro-9-methyl-7,11-methanocycloocta[b]quinolin-12-yl)amino]-N-(4-hydroxy-3-methoxybenzyl)heptanamide · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
12 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 326 | 0.78 | 0.88 | 40 | 8UK |
| 2 | 324 | 0.77 | 0.88 | 42 | 8UK |
| 3 | 557 | 0.65 | 0.76 | 62 | empty |
| 4 | 338 | 0.58 | 0.76 | 34 | empty |
| 5 | 325 | 0.58 | 0.76 | 34 | empty |
Interfaces
1 interface between chains.
- A–B · 230 Ų buried · 4 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 6 disulfide (disulfide).
Compared structures
- 7AIT · Crystal structure of Torpedo Californica acetylcholinesterase in complex with… · 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 7AIT · PDBe 7AIT · UniProt P04058
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